<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000295828</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.88714"
                        y3="0.49722"
                        z3="-0.19181"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.2610"
                        y3="2.01156"
                        z3="-0.58281"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.31467"
                        y3="1.04425"
                        z3="-0.68657"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.56141"
                        y3="-1.2756"
                        z3="-0.25268"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.38992"
                        y3="-2.66809"
                        z3="0.14423"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.73808"
                        y3="-0.15525"
                        z3="-0.38867"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.68417"
                        y3="-0.29372"
                        z3="-0.24448"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.77964"
                        y3="1.2515"
                        z3="-0.78311"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.18436"
                        y3="-1.59266"
                        z3="0.02034"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.98172"
                        y3="-2.46995"
                        z3="0.00202"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.57134"
                        y3="0.84946"
                        z3="-0.36259"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.87538"
                        y3="1.5861"
                        z3="-0.29136"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.85548"
                        y3="-3.66671"
                        z3="0.14397"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.29069"
                        y3="2.02218"
                        z3="0.40475"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.19734"
                        y3="0.88785"
                        z3="-0.0620"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.26731"
                        y3="2.92116"
                        z3="0.3164"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.71831"
                        y3="1.8906"
                        z3="-0.74361"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.31824"
                        y3="0.26881"
                        z3="-0.8420"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.98583"
                        y3="1.77984"
                        z3="-1.7440"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.26992"
                        y3="-1.7488"
                        z3="0.13459"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.62641"
                        y3="2.33344"
                        z3="0.48149"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.77679"
                        y3="2.03442"
                        z3="-1.29492"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.92455"
                        y3="-3.41901"
                        z3="0.05116"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.6998"
                        y3="-4.15343"
                        z3="1.1216"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.61203"
                        y3="-4.42205"
                        z3="-0.62228"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.81607"
                        y3="1.77137"
                        z3="1.35632"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.03376"
                        y3="1.5952"
                        z3="-0.11555"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.37152"
                        y3="0.10093"
                        z3="-0.80921"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.22942"
                        y3="0.3998"
                        z3="0.92213"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.65427"
                        y3="3.45592"
                        z3="1.17346"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.75987"
                        y3="3.19557"
                        z3="-0.60552"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
               </bondArray>
               <formula concise="C11H15N3O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.13659999999993</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/C11H15N3O2/c1-4-6-12-10-9(11(15)16-5-2)7-13-8(3)14-10/h4,7,12H,1,5-6H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,14,12,8,9,10,7,6,11,3,5,4,2,1/CRV:1.3,4.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.1/rA:31OO1NN2N2C3C3CC3C3C3CCC3CC3HHHHHHHHHHHHHHH/rB:;;;;s3s4;s6;s3;s5s7;s4s5;s1s2s7;s1;s10;s8;s12;s14;s3;s8;s8;s9;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s16;/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-32098.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=000295828.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">000295828</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 3 3 3 4 4 5 5 6 7 7 8 8 8 9 10 12 12 12 13 13 13 14 14 15 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">11 12 11 6 8 17 6 10 9 10 7 9 11 14 18 19 20 13 15 21 22 23 24 25 16 26 27 28 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.3728 1.4738 1.2228 1.3638 1.4827 1.0369 1.397 1.3518 1.3428 1.3932 1.4362 1.4169 1.4519 1.5054 1.1222 1.1158 1.1027 1.4886 1.5125 1.1035 1.1036 1.1013 1.1031 1.1032 1.3303 1.0926 1.0967 1.099 1.099 1.0818 1.0807</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">11 6 6 8 6 9 3 3 4 6 6 9 3 3 3 14 14 18 5 5 7 4 4 5 1 1 2 1 1 1 15 15 21 10 10 10 23 23 24 8 8 16 12 12 12 27 27 28 14 14 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 3 3 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">12 8 17 17 10 10 4 7 7 9 11 11 14 18 19 18 19 19 7 20 20 5 13 13 2 7 7 15 21 22 21 22 22 23 24 25 24 25 25 16 26 26 27 28 29 28 29 29 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">116.4049 123.7024 119.1264 116.7807 118.3053 117.3341 118.5189 121.6945 119.7707 117.1767 121.4013 121.4219 110.8308 110.8079 107.7484 109.0747 111.9866 106.3065 122.8618 117.355 119.7831 124.5484 118.4617 116.9898 120.6307 111.9338 127.4354 103.5758 107.5631 107.5571 113.8049 113.799 109.9741 112.3919 110.8797 110.7757 108.1139 108.0403 106.3992 122.8733 114.977 122.1332 111.1869 111.4664 111.489 107.9228 107.9322 106.6322 122.9586 124.2536 112.7877</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">12 12 11 11 11 8 8 17 17 6 6 6 17 17 17 10 10 6 6 10 10 9 9 3 3 4 4 6 6 11 11 6 6 9 9 3 3 18 18 19 19 4 4 4 5 5 5 1 1 1 21 21 21 22 22 22 8 8 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">11 11 12 12 12 6 6 6 6 8 8 8 8 8 8 6 6 10 10 9 9 10 10 7 7 7 7 9 9 9 9 11 11 11 11 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">2 7 15 21 22 4 7 4 7 14 18 19 14 18 19 3 7 5 13 7 20 4 13 9 11 9 11 5 20 5 20 1 2 1 2 16 26 16 26 16 26 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 30 31 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">0.0897 179.9639 179.9931 -59.2126 59.2084 -4.4253 177.0294 -177.0129 4.4418 -106.7531 14.4882 130.4016 65.9947 -172.764 -56.8506 -178.0029 0.5711 -0.1932 179.8387 0.018 -179.8959 -0.1075 179.8611 177.8836 -2.2306 -0.6439 179.242 0.3499 -179.7383 -179.536 0.3759 179.9757 -0.1606 -0.1433 179.7204 -143.5119 37.9393 94.2305 -84.3183 -23.1567 158.2944 1.8731 123.0081 -119.0937 -178.0974 -56.9624 60.9358 -179.706 -59.2373 59.7981 63.8179 -175.7134 -56.678 -63.24 57.2287 176.2641 -178.2587 1.5849 0.1878 -179.9685</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">152</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 8001 NPrTT= 40851 LenC2= 7120 LenP2D= 23201.</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= 190 RedAO= T EigKep= 1.27D-03 NBF= 190</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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 11 out of a maximum of 152</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="87">0.00151 0.00306 0.00600 0.00714 0.00860 0.01144 0.01454 0.01460 0.01635 0.01668 0.01787 0.01989 0.02043 0.02057 0.02093 0.02116 0.03000 0.03018 0.04427 0.05071 0.05431 0.05689 0.05733 0.05839 0.06241 0.06578 0.07337 0.07606 0.09736 0.11159 0.13151 0.13488 0.13683 0.15977 0.15991 0.16000 0.16000 0.16003 0.16009 0.16015 0.16043 0.16077 0.16514 0.21434 0.21958 0.22228 0.22271 0.23307 0.24456 0.24987 0.25000 0.25111 0.25312 0.25686 0.27893 0.31253 0.31456 0.32027 0.32224 0.32983 0.33292 0.33310 0.33339 0.33354 0.33436 0.33551 0.33792 0.33905 0.34081 0.34191 0.34557 0.35412 0.35912 0.36135 0.36486 0.38168 0.41558 0.41880 0.44429 0.45789 0.51478 0.51944 0.53133 0.54978 0.60337 0.62478 0.86623</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.15159534D-08.</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">0.00132780 0.00000105 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000060 0.00000007 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="142">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="142">2.62966 2.82771 2.40391 2.57966 2.78757 1.95179 2.61139 2.56283 2.56965 2.61645 2.73916 2.67767 2.77654 2.86611 2.08749 2.09233 2.06822 2.84663 2.88137 2.08797 2.08790 2.07811 2.08761 2.08811 2.56241 2.07829 2.08862 2.08493 2.08495 2.06997 2.07428 2.02614 2.16737 2.01506 2.10056 2.06693 2.01807 2.06315 2.12624 2.09380 2.02890 2.11697 2.13731 1.94894 1.85827 1.91247 1.93490 1.91817 1.88934 2.16439 2.03811 2.08068 2.19428 2.05931 2.02960 2.12770 1.97775 2.17774 1.86108 1.88896 1.88951 1.96682 1.96690 1.88769 1.93033 1.92005 1.91898 1.91789 1.91538 1.85997 2.16988 2.01563 2.09762 1.91369 1.93719 1.93713 1.89083 1.89070 1.89306 2.12342 2.12165 2.03810 -0.00157 3.14052 3.13507 -1.02783 1.01439 -0.00383 3.13961 -3.12441 0.01903 -2.08648 0.02771 2.06724 1.03312 -3.13588 -1.09634 -3.13696 0.00282 -0.00182 3.13921 0.00011 -3.14156 0.00032 -3.14072 3.13731 -0.00197 -0.00240 3.14150 0.00092 -3.14060 3.14018 -0.00134 3.13427 -0.00681 -0.00487 3.13723 -2.16173 0.99112 2.05242 -1.07792 -0.03555 3.11730 0.01673 2.13864 -2.10132 -3.12537 -1.00346 1.03976 3.13915 -1.05566 1.05097 1.06910 -3.12571 -1.01908 -1.07327 1.01511 3.12173 -3.11572 0.01983 0.01412 -3.13352</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="142">-0.00008 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00005 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="142">0.00004 0.00001 0.00006 0.00001 -0.00004 0.00006 -0.00003 -0.00001 0.00004 0.00000 0.00005 -0.00002 -0.00009 -0.00002 0.00003 0.00003 0.00000 0.00006 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00004 -0.00004 -0.00001 -0.00007 -0.00006 0.00015 0.00003 -0.00002 0.00002 0.00000 -0.00003 0.00001 0.00005 -0.00006 0.00003 0.00001 0.00008 -0.00002 0.00000 -0.00010 0.00000 -0.00004 0.00003 0.00001 -0.00001 0.00000 -0.00009 0.00007 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00006 -0.00004 0.00002 0.00009 0.00002 0.00002 0.00004 -0.00006 -0.00007 0.00001 0.00001 0.00000 0.00001 0.00004 -0.00011 -0.00005 0.00016 0.00005 0.00001 0.00015 0.00017 0.00016 0.00049 0.00036 -0.00016 -0.00029 -0.00161 -0.00161 -0.00169 -0.00094 -0.00094 -0.00102 -0.00016 -0.00004 0.00002 0.00010 -0.00006 0.00000 0.00003 -0.00006 0.00014 0.00020 0.00001 0.00007 0.00004 -0.00002 -0.00002 -0.00008 -0.00002 -0.00006 0.00005 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00011 0.00015 -0.00058 -0.00061 -0.00065 -0.00050 -0.00054 -0.00057 0.00004 0.00000 0.00007 0.00003 -0.00001 0.00006 0.00003 -0.00001 0.00007 0.00006 0.00003 0.00002 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="142">-0.00009 -0.00003 0.00000 0.00001 -0.00005 0.00001 -0.00003 0.00002 -0.00002 -0.00002 0.00002 0.00001 -0.00007 -0.00005 0.00001 0.00003 0.00000 -0.00005 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00008 0.00006 0.00000 -0.00004 0.00001 0.00002 0.00008 -0.00007 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00005 0.00010 0.00000 0.00001 -0.00017 -0.00001 -0.00003 0.00004 -0.00002 0.00002 0.00000 0.00004 -0.00001 -0.00003 -0.00005 0.00000 -0.00003 0.00003 0.00001 0.00004 0.00002 0.00001 0.00007 -0.00014 0.00004 0.00000 0.00000 -0.00006 0.00006 0.00011 0.00000 0.00000 -0.00003 -0.00003 -0.00006 -0.00001 0.00007 -0.00006 -0.00003 0.00001 0.00023 0.00024 0.00026 0.00032 0.00055 -0.00030 -0.00008 -0.00083 -0.00080 -0.00092 -0.00018 -0.00014 -0.00026 0.00005 -0.00017 0.00011 -0.00012 0.00026 -0.00024 -0.00015 0.00008 0.00003 0.00009 0.00026 0.00031 -0.00032 0.00019 -0.00037 0.00014 -0.00002 0.00003 0.00004 0.00009 -0.00067 -0.00063 -0.00074 -0.00070 -0.00054 -0.00050 -0.00111 -0.00127 -0.00122 -0.00132 -0.00148 -0.00144 0.00007 0.00010 0.00003 0.00009 0.00012 0.00005 0.00001 0.00004 -0.00003 0.00004 0.00020 0.00000 0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="142">-0.00005 -0.00003 0.00006 0.00002 -0.00009 0.00007 -0.00006 0.00001 0.00002 -0.00003 0.00007 -0.00001 -0.00016 -0.00007 0.00004 0.00007 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00006 0.00007 -0.00002 -0.00007 0.00011 0.00004 0.00000 0.00010 -0.00007 -0.00003 0.00001 0.00006 -0.00007 0.00004 0.00005 0.00018 -0.00002 0.00001 -0.00027 -0.00001 -0.00006 0.00007 -0.00001 0.00000 0.00000 -0.00005 0.00005 0.00000 -0.00003 0.00000 -0.00004 0.00003 0.00001 0.00003 -0.00002 -0.00005 0.00003 -0.00012 0.00013 0.00002 0.00002 -0.00002 0.00000 0.00004 0.00001 0.00002 -0.00003 -0.00002 -0.00001 -0.00012 0.00002 0.00010 0.00002 0.00002 0.00038 0.00040 0.00042 0.00081 0.00091 -0.00046 -0.00036 -0.00245 -0.00241 -0.00261 -0.00112 -0.00108 -0.00128 -0.00011 -0.00021 0.00013 -0.00002 0.00020 -0.00024 -0.00013 0.00002 0.00017 0.00029 0.00027 0.00039 -0.00028 0.00017 -0.00040 0.00005 -0.00003 -0.00003 0.00009 0.00010 -0.00069 -0.00061 -0.00077 -0.00069 -0.00043 -0.00035 -0.00169 -0.00188 -0.00187 -0.00183 -0.00202 -0.00201 0.00011 0.00010 0.00010 0.00012 0.00011 0.00011 0.00004 0.00003 0.00004 0.00010 0.00023 0.00002 0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="142">2.62961 2.82769 2.40397 2.57968 2.78748 1.95186 2.61133 2.56284 2.56967 2.61642 2.73923 2.67766 2.77639 2.86604 2.08753 2.09239 2.06822 2.84664 2.88135 2.08795 2.08790 2.07810 2.08763 2.08808 2.56241 2.07828 2.08862 2.08492 2.08493 2.06994 2.07422 2.02622 2.16735 2.01500 2.10066 2.06697 2.01807 2.06325 2.12617 2.09377 2.02891 2.11703 2.13724 1.94898 1.85832 1.91265 1.93489 1.91817 1.88907 2.16438 2.03805 2.08076 2.19428 2.05931 2.02960 2.12765 1.97780 2.17773 1.86104 1.88896 1.88947 1.96685 1.96690 1.88772 1.93031 1.92000 1.91902 1.91778 1.91551 1.85999 2.16990 2.01561 2.09762 1.91373 1.93720 1.93715 1.89080 1.89068 1.89305 2.12330 2.12167 2.03820 -0.00155 3.14054 3.13546 -1.02743 1.01481 -0.00302 3.14052 -3.12487 0.01867 -2.08893 0.02530 2.06464 1.03200 -3.13696 -1.09762 -3.13707 0.00262 -0.00168 3.13920 0.00031 3.14139 0.00019 -3.14070 3.13748 -0.00169 -0.00213 -3.14130 0.00065 -3.14043 3.13979 -0.00129 3.13423 -0.00684 -0.00478 3.13733 -2.16241 0.99051 2.05165 -1.07861 -0.03598 3.11695 0.01504 2.13676 -2.10319 -3.12720 -1.00547 1.03776 3.13926 -1.05556 1.05107 1.06922 -3.12560 -1.01897 -1.07323 1.01514 3.12177 -3.11562 0.02006 0.01413 -3.13337</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">0.000076 0.000012 0.005949 0.001328</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.051279e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 3 3 3 4 4 5 5 6 7 7 8 8 8 9 10 12 12 12 13 13 13 14 14 15 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">11 12 11 6 8 17 6 10 9 10 7 9 11 14 18 19 20 13 15 21 22 23 24 25 16 26 27 28 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.3916 1.4964 1.2721 1.3651 1.4751 1.0328 1.3819 1.3562 1.3598 1.3846 1.4495 1.417 1.4693 1.5167 1.1047 1.1072 1.0945 1.5064 1.5248 1.1049 1.1049 1.0997 1.1047 1.105 1.356 1.0998 1.1052 1.1033 1.1033 1.0954 1.0977</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">11 6 6 8 6 9 3 3 4 6 6 9 3 3 3 14 14 18 5 5 7 4 4 5 1 1 2 1 1 1 15 15 21 10 10 10 23 23 24 8 8 16 12 12 12 27 27 28 14 14 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 3 3 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">12 8 17 17 10 10 4 7 7 9 11 11 14 18 19 18 19 19 7 20 20 5 13 13 2 7 7 15 21 22 21 22 22 23 24 25 24 25 25 16 26 26 27 28 29 28 29 29 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">116.0896 124.1813 115.4547 120.3531 118.4264 115.627 118.2096 121.8245 119.9658 116.2471 121.2937 122.459 111.6661 106.471 109.5767 110.8618 109.9028 108.251 124.0104 116.7752 119.2144 125.7231 117.9896 116.2873 121.9083 113.3165 124.7751 106.632 108.2294 108.2609 112.6902 112.695 108.1566 110.5998 110.0107 109.9497 109.8871 109.7432 106.5684 124.325 115.487 120.1848 109.6463 110.9929 110.9895 108.3366 108.3292 108.4643 121.6633 121.5616 116.7743</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">12 12 11 11 11 8 8 17 17 6 6 6 17 17 17 10 10 6 6 10 10 9 9 3 3 4 4 6 6 11 11 6 6 9 9 3 3 18 18 19 19 4 4 4 5 5 5 1 1 1 21 21 21 22 22 22 8 8 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">11 11 12 12 12 6 6 6 6 8 8 8 8 8 8 6 6 10 10 9 9 10 10 7 7 7 7 9 9 9 9 11 11 11 11 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">2 7 15 21 22 4 7 4 7 14 18 19 14 18 19 3 7 5 13 7 20 4 13 9 11 9 11 5 20 5 20 1 2 1 2 16 26 16 26 16 26 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 30 31 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">-0.0898 179.9385 179.6264 -58.8904 58.1201 -0.2196 179.8863 -179.0152 1.0906 -119.5465 1.5874 118.4443 59.1933 -179.6727 -62.8158 -179.7344 0.1618 -0.1042 179.8637 0.0061 180.0021 0.0183 -179.9501 179.7548 -0.1131 -0.1375 -180.0054 0.053 -179.943 179.9192 -0.0768 179.5803 -0.3904 -0.2793 179.75 -123.8579 56.787 117.5948 -61.7603 -2.0366 178.6083 0.9587 122.5353 -120.397 -179.0704 -57.4938 59.574 179.8599 -60.4849 60.2159 61.255 -179.0898 -58.389 -61.494 58.1612 178.8621 -178.5178 1.1361 0.8087</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.887142"
                                 y3="0.497219"
                                 z3="-0.191813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.261003"
                                 y3="2.011564"
                                 z3="-0.582813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.314669"
                                 y3="1.044248"
                                 z3="-0.686566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.561413"
                                 y3="-1.275604"
                                 z3="-0.252676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.389919"
                                 y3="-2.668092"
                                 z3="0.144232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.738079"
                                 y3="-0.155245"
                                 z3="-0.388673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.68417"
                                 y3="-0.293717"
                                 z3="-0.24448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.779642"
                                 y3="1.251496"
                                 z3="-0.783105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.184362"
                                 y3="-1.592664"
                                 z3="0.020344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.981717"
                                 y3="-2.469947"
                                 z3="0.002018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.57134"
                                 y3="0.849462"
                                 z3="-0.362591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.875381"
                                 y3="1.5861"
                                 z3="-0.291358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.855476"
                                 y3="-3.666708"
                                 z3="0.143969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.290693"
                                 y3="2.022181"
                                 z3="0.404746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.19734"
                                 y3="0.887848"
                                 z3="-0.061999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.267313"
                                 y3="2.921161"
                                 z3="0.316397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.718308"
                                 y3="1.890601"
                                 z3="-0.743605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.318236"
                                 y3="0.268808"
                                 z3="-0.841995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.985828"
                                 y3="1.779835"
                                 z3="-1.744002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.269922"
                                 y3="-1.748797"
                                 z3="0.13459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.626409"
                                 y3="2.33344"
                                 z3="0.481491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.776786"
                                 y3="2.034424"
                                 z3="-1.294921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.924545"
                                 y3="-3.419012"
                                 z3="0.051161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.699804"
                                 y3="-4.153435"
                                 z3="1.121603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.61203"
                                 y3="-4.422048"
                                 z3="-0.622283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.816071"
                                 y3="1.771368"
                                 z3="1.35632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.033761"
                                 y3="1.595203"
                                 z3="-0.115547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.371518"
                                 y3="0.10093"
                                 z3="-0.809212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.229419"
                                 y3="0.399795"
                                 z3="0.922133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.654274"
                                 y3="3.455915"
                                 z3="1.173456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.759873"
                                 y3="3.195573"
                                 z3="-0.605521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                        </bondArray>
                        <formula concise="C11H15N3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.13659999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15N3O2/c1-4-6-12-10-9(11(15)16-5-2)7-13-8(3)14-10/h4,7,12H,1,5-6H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,14,12,8,9,10,7,6,11,3,5,4,2,1/CRV:1.3,4.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.1/rA:31OO1NN2N2C3C3CC3C3C3CCC3CC3HHHHHHHHHHHHHHH/rB:;;;;s3s4;s6;s3;s5s7;s4s5;s1s2s7;s1;s10;s8;s12;s14;s3;s8;s8;s9;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6161758 0.3317686 0.2219158</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                             rows="190">1.13234 0.85931 0.94690 0.89299 1.00511 1.17545 1.26153 0.16132 0.37562 0.46584 1.13241 0.85928 0.96476 0.85248 1.28795 1.08751 1.04606 0.44169 0.22035 0.38889 1.15913 0.83113 0.82091 0.74441 0.96979 0.99317 1.14964 0.13378 0.13006 0.44461 1.15971 0.83035 0.88353 0.73071 1.14073 0.91369 0.88747 0.32809 -0.08522 0.30216 1.15975 0.83032 0.88683 0.74130 0.94198 1.11966 0.87229 -0.06799 0.24219 0.29946 1.17441 0.81396 0.77402 0.28981 0.91853 0.85752 0.76960 0.08459 -0.01888 0.17294 1.17416 0.81397 0.74263 0.42883 0.89072 0.91078 0.87246 -0.06434 -0.05452 0.25764 1.17429 0.81426 0.73282 0.67368 0.76389 0.96833 0.91491 0.08545 0.19261 0.12174 1.17445 0.81395 0.77075 0.54321 0.96867 0.88902 0.71536 0.14311 0.14638 0.19182 1.17453 0.81413 0.78927 0.33424 0.88151 0.90244 0.72638 0.09147 0.04734 0.20734 1.17447 0.81378 0.80137 0.18822 0.83715 0.90793 0.76131 0.04362 0.08706 0.15749 1.17443 0.81418 0.75283 0.59373 0.79478 0.81185 0.97776 0.02776 0.07784 0.19835 1.17416 0.81429 0.72780 0.70524 0.92062 0.89915 0.93087 0.20114 0.16911 0.21478 1.17448 0.81417 0.76586 0.41886 0.85448 0.83479 0.89936 0.11712 0.09638 0.05183 1.17419 0.81434 0.72697 0.67613 0.88052 0.91623 0.93650 0.13713 0.19597 0.22532 1.17440 0.81428 0.75409 0.57553 0.85595 0.84528 0.93914 0.18478 0.20154 0.24961 0.46992 0.16756 0.49623 0.23522 0.50849 0.26905 0.50865 0.21455 0.51375 0.25810 0.51375 0.25811 0.50756 0.24884 0.50480 0.25243 0.50479 0.25255 0.51548 0.23997 0.51090 0.27525 0.51022 0.25675 0.51030 0.25684 0.51885 0.25832 0.51965 0.25729</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.4213 1.8221 -0.2581</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8879</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-79.5560 -97.9082 -92.8372</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.0376 -0.9349 0.3486</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.5445 -7.8077 -2.7368 -3.0376 -0.9349 0.3486</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-52.3491 -23.7125 48.7387 29.3203 28.9900 6.2200 5.7218 -2.0155 15.3410 -4.5521</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3816.6915 -2257.8976 -212.0995 -11.3185 -61.4036 -51.1440 66.2564 -39.7523 45.4638 -932.1727 -696.9532 -384.1069 2.0099 -11.5725 18.6813</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.893503"
                                 y3="0.471507"
                                 z3="-0.182601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.147916"
                                 y3="1.982631"
                                 z3="-0.49145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.376331"
                                 y3="0.95807"
                                 z3="-0.532572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.583079"
                                 y3="-1.369939"
                                 z3="-0.225717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.368153"
                                 y3="-2.79723"
                                 z3="0.097549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.778023"
                                 y3="-0.25109"
                                 z3="-0.324117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.660893"
                                 y3="-0.38205"
                                 z3="-0.208284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.833519"
                                 y3="1.151399"
                                 z3="-0.655853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.155921"
                                 y3="-1.693005"
                                 z3="0.001788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.992909"
                                 y3="-2.574222"
                                 z3="-0.024097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.544206"
                                 y3="0.787807"
                                 z3="-0.308223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.849631"
                                 y3="1.618954"
                                 z3="-0.273596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.879556"
                                 y3="-3.787681"
                                 z3="0.078537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.368679"
                                 y3="2.076458"
                                 z3="0.420337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.249254"
                                 y3="1.034064"
                                 z3="-0.119212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.070122"
                                 y3="3.210516"
                                 z3="0.174299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.736338"
                                 y3="1.767129"
                                 z3="-0.583487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.290371"
                                 y3="0.148844"
                                 z3="-0.575667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.070021"
                                 y3="1.561175"
                                 z3="-1.656888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.23533"
                                 y3="-1.847799"
                                 z3="0.095324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.5993"
                                 y3="2.341531"
                                 z3="0.52392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.700918"
                                 y3="2.117035"
                                 z3="-1.248552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.937633"
                                 y3="-3.50271"
                                 z3="-0.014081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.711028"
                                 y3="-4.298488"
                                 z3="1.043456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.617938"
                                 y3="-4.513747"
                                 z3="-0.712265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.162545"
                                 y3="1.76737"
                                 z3="1.45547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.998937"
                                 y3="1.84416"
                                 z3="-0.17661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.463626"
                                 y3="0.305422"
                                 z3="-0.919453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.360423"
                                 y3="0.52678"
                                 z3="0.85423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.457139"
                                 y3="3.834922"
                                 z3="0.98682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.282278"
                                 y3="3.544087"
                                 z3="-0.849706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="C11H15N3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.13659999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15N3O2/c1-4-6-12-10-9(11(15)16-5-2)7-13-8(3)14-10/h4,7,12H,1,5-6H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,14,12,8,9,10,7,6,11,3,5,4,2,1/CRV:1.3,4.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.1/rA:31OO1NN2N2C3C3CC3C3C3CCC3CC3HHHHHHHHHHHHHHH/rB:;;;;s3s4;s6;s3;s5s7;s4s5;s1s2s7;s1;s10;s8;s12;s14;s3;s8;s8;s9;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 2.329369 0.000000 4.311694 2.724562 0.000000 4.840720 4.332283 2.357230 0.000000 4.140111 4.878732 4.188383 2.439051 0.000000 3.744633 2.954108 1.365099 1.381890 2.823889 0.000000 2.390348 2.430862 2.459952 2.451865 2.452005 1.449499 0.000000 5.786623 4.070601 1.475118 2.847062 5.139065 2.510397 3.842226 0.000000 2.781780 3.708591 3.704867 2.767355 1.359802 2.434229 1.416964 4.943558 0.000000 4.940221 5.056329 3.589241 1.356190 1.384565 2.352261 2.752200 4.203239 2.322646 0.000000 1.391556 1.272094 2.934086 3.800341 3.794765 2.544073 1.469284 4.406532 2.530079 4.221484 0.000000 1.496361 2.734774 5.273947 6.200816 5.635700 4.991473 3.765147 6.710382 4.277964 6.410552 2.450916 0.000000 6.402419 6.541176 4.811325 2.454781 2.456329 3.725987 4.258459 5.083689 3.688860 1.506373 5.727725 7.885385 0.000000 6.492636 4.608664 2.475537 3.934896 6.149874 3.561348 4.762025 1.516679 5.903901 5.241244 5.131068 7.266007 6.059905 0.000000 2.422819 4.226029 6.638902 7.243712 6.208941 6.166172 4.802746 8.101418 4.920053 7.210643 3.718030 1.524754 8.608616 8.697498 0.000000 7.491437 5.401744 3.581856 5.227424 7.469752 4.803026 5.952765 2.541319 7.168390 6.555288 6.133762 8.090499 7.333657 1.355967 9.574647 0.000000 3.874931 1.898769 1.032840 3.268970 4.745217 2.035245 2.590753 2.186899 3.986944 4.384755 2.497143 4.598815 5.709741 2.834178 6.048161 3.711027 0.000000 6.204749 4.802942 2.078522 2.311712 4.745247 2.556388 4.003662 1.104654 4.847203 3.605226 4.883947 7.296033 4.232566 2.171141 8.597509 3.247198 3.023573 0.000000 6.238951 4.396232 2.120473 3.584783 5.821923 3.211516 4.449078 1.107212 5.585650 4.907332 4.869095 7.056799 5.747971 2.160921 8.476593 2.659657 2.576952 1.792281 0.000000 2.426853 4.024795 4.616411 3.861563 2.094701 3.435943 2.172430 5.937397 1.094455 3.311114 2.754437 3.841933 4.549254 6.849113 4.175512 8.084029 4.728562 5.913559 6.545082 0.000000 2.119979 2.677512 5.271341 6.418257 6.085143 5.157694 4.072867 6.647513 4.745545 6.749321 2.707384 1.104905 8.233072 6.973788 2.201235 7.726410 4.511546 7.313312 7.060079 4.426578 0.000000 2.120361 2.666287 5.256831 6.412940 6.088457 5.150097 4.070544 6.631938 4.749396 6.748273 2.702308 1.104871 8.232164 7.264023 2.201268 7.975542 4.500443 7.294153 6.805977 4.435522 1.789520 0.000000 7.058678 6.856279 4.754477 2.535412 3.382068 3.915746 4.767140 4.699303 4.475765 2.155027 6.211436 8.506806 1.099687 5.612632 9.360475 6.810685 5.739436 3.711287 5.325342 5.432333 8.784992 8.784976 0.000000 6.742238 7.069792 5.497935 3.194303 2.733406 4.372892 4.746720 5.817982 4.011610 2.151385 6.188214 8.226280 1.104714 6.616345 8.844967 7.918706 6.355208 4.989453 6.593509 4.741157 8.518178 8.700655 1.804496 0.000000 6.744360 7.064109 5.480096 3.181426 2.747141 4.361921 4.745312 5.794368 4.020044 2.150812 6.186185 8.227804 1.104982 6.912213 8.848065 8.152512 6.343753 4.955346 6.317083 4.754698 8.703020 8.517341 1.803123 1.771315 0.000000 6.406110 4.734649 2.792461 3.894073 5.928351 3.595422 4.691136 2.223817 5.721585 5.074038 5.120904 7.223732 5.865202 1.099785 8.589279 2.132550 3.169199 2.600285 3.120552 6.637507 6.849817 7.385196 5.475756 6.250703 6.821827 0.000000 3.395281 4.863200 7.436830 8.235279 7.302287 7.095000 5.783747 8.872535 5.999847 8.272320 4.580156 2.163248 9.687796 9.389491 1.105248 10.167400 6.747994 9.451169 9.193329 5.279133 2.548800 2.550375 10.415264 9.932988 9.936131 9.306038 0.000000 2.678818 4.649900 6.881906 7.276273 6.051825 6.294625 4.903531 8.344326 4.837221 7.126069 3.996016 2.178871 8.465920 9.107207 1.103296 10.026376 6.378794 8.762144 8.657011 4.010988 3.115249 2.548997 9.268371 8.747837 8.568305 9.065780 1.790556 0.000000 2.676521 4.655703 6.891522 7.278465 6.045194 6.298738 4.903110 8.355309 4.830314 7.124079 3.997867 2.178836 8.463662 8.876203 1.103306 9.828526 6.385608 8.776313 8.857091 3.997595 2.550290 3.115214 9.265445 8.562969 8.749762 8.633744 1.790481 1.790419 0.000000 8.167745 6.085467 4.480649 6.068035 8.249830 5.652429 6.738352 3.540595 7.939441 7.355269 6.854064 8.689166 8.097716 2.144258 10.162784 1.095379 4.537179 4.170118 3.752761 8.824808 8.206748 8.631450 7.559865 8.584678 8.980437 2.484025 10.707299 10.701067 10.360787 0.000000 7.834387 5.661581 3.902895 5.641160 7.920612 5.192246 6.345149 2.803825 7.597775 6.995376 6.468246 8.376514 7.771070 2.145135 9.883519 1.097663 3.975191 3.547767 2.460295 8.511447 8.090257 8.119543 7.222443 8.467666 8.488008 3.118391 10.442519 10.270173 10.246425 1.867616 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5769176 0.3351513 0.2166652</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= 183 183 183 183 183 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 8001 NPrTT= 40851 LenC2= 7095 LenP2D= 23077.</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= 190 RedAO= T EigKep= 1.35D-03 NBF= 190</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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= 182 182 183 183 183 MxSgAt= 31 MxSgA2= 31.</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">-741.598013556113</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.705228017598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107214461485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.806426805509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101198787911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.131264423830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.675162381679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.841065072276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.709800648446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.906400700925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065335628649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.909177841703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002777140778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.909531608136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000353766432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.909550673338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019065203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.909556173981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005500643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.909619016677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062842695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.909619006641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000010036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.909619230451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000223810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.909619292397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.909619305096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.909619305820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.909619305882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.909619305867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-741.909619306</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.388631414165e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.857563060296e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.313308157667e+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=168242617.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129192 IEndB=      129192 NGot=   939524096 MDV=   774765320</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   774765320 LenY=   774728779</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=  18145 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">-1.65760484e-01 7.16855595e-01 -1.01527962e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">8 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008222155 -0.013754917 0.002961766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025787631 0.063344329 -0.012747154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012391932 0.003157729 -0.000730923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000098000 0.011642630 -0.002144956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009488346 -0.017481103 0.001945128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003091059 -0.008365424 -0.001178664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002109691 -0.005514033 0.001228310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000125935 -0.010270927 -0.010903684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003433560 0.004961080 -0.000236437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013453657 0.011016515 -0.000283522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014522141 -0.044713152 0.008559320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000230717 -0.002341572 0.000367864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008937956 -0.009869338 0.001423192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012624164 -0.011366512 -0.003702833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009062583 -0.000588496 0.000825549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016768967 0.018716814 0.006338749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002344043 -0.009663701 0.000824116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012565625 0.005547097 0.001340354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001091689 -0.000624433 0.006274212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005756543 0.001197093 -0.000637686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002590413 0.003251820 -0.001374643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002394673 0.003583736 0.000641865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001473279 0.003514448 -0.000630106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002323105 -0.000339117 0.000970269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002288066 -0.000796492 -0.000779319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000106506 -0.000450223 0.004458536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003857140 0.004190605 -0.000376856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000825172 -0.000837913 -0.003851488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001431545 0.000411523 0.003760743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001487125 0.002703477 0.010818691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001677662 -0.000261542 -0.013160391</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.063344329</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010793857</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-741.920697226437</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.920726187503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028961065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.920725770976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000416527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.920726368068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000597092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.920726415706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.920726422504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.920726424338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.920726424379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.920726424409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-741.920726424</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.384134282600e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.839149703543e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.304359750813e+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=168242617.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129192 IEndB=      129192 NGot=   939524096 MDV=   774765320</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   774765320 LenY=   774728779</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=  18145 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="190">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="190">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="190">-18.810978 -18.768005 -14.029031 -14.001950 -13.995019 -10.038568 -9.998878 -9.978703 -9.962704 -9.951399 -9.937174 -9.933293 -9.913154 -9.900939 -9.900361 -9.888803 -1.012978 -0.935182 -0.916465 -0.868203 -0.802601 -0.748493 -0.715722 -0.702776 -0.668312 -0.636414 -0.595300 -0.577150 -0.574029 -0.529463 -0.511736 -0.486378 -0.480523 -0.466147 -0.443913 -0.441888 -0.412419 -0.411927 -0.398879 -0.393409 -0.387702 -0.382160 -0.364769 -0.356922 -0.355548 -0.350611 -0.342458 -0.336564 -0.324741 -0.320909 -0.308821 -0.298978 -0.263197 -0.259283 -0.255948 -0.243761 -0.229833 -0.204496 -0.197015 -0.094043 -0.054292 -0.031028 -0.013737 0.046793 0.082704 0.091658 0.097302 0.102586 0.106974 0.112232 0.116657 0.119733 0.130889 0.144551 0.151966 0.157259 0.158600 0.159076 0.164715 0.170286 0.175879 0.184223 0.185576 0.186901 0.195378 0.202408 0.213910 0.217373 0.232732 0.236684 0.251435 0.258887 0.265907 0.267338 0.269317 0.274095 0.279202 0.286262 0.290328 0.295689 0.299843 0.309837 0.319916 0.329976 0.341469 0.345435 0.347257 0.359513 0.366368 0.372338 0.386725 0.391606 0.398968 0.409973 0.413609 0.430922 0.445776 0.450030 0.456237 0.470283 0.494929 0.509547 0.517232 0.524988 0.545356 0.556246 0.568764 0.581356 0.618754 0.636800 0.663266 0.688213 0.710060 0.722444 0.726226 0.744072 0.751396 0.782479 0.800329 0.831466 0.840802 0.850515 0.864557 0.883713 0.894298 0.901735 0.946076 0.953263 0.956892 0.985702 1.011944 1.022071 1.055272 1.060114 1.067013 1.071554 1.075341 1.085288 1.128497 1.140930 1.151869 1.171239 1.194753 1.211669 1.260319 1.274309 1.291422 1.317554 1.339999 1.394284 1.442415 1.540249 1.676935 1.758455 22.321022 22.394096 22.443295 22.487445 22.564879 22.587084 22.593414 22.619552 22.637774 22.678182 22.703866 31.496228 31.524529 31.565700 41.510546 41.551175</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="190">29.115588 29.117300 22.044638 22.045065 22.045719 15.956180 15.955632 15.957073 15.959727 15.954058 15.957816 15.952359 15.957101 15.956995 15.956534 15.954965 2.468008 2.727575 1.865923 1.921010 2.095006 1.661230 1.569838 1.592450 1.542598 1.626735 1.676408 1.652037 1.616196 1.605122 1.365751 1.511038 1.567918 1.698480 1.398982 1.151048 1.828920 1.094255 1.353536 1.137985 1.632927 1.252489 1.571925 1.408714 1.231122 1.195778 1.189146 1.288443 1.213208 1.214125 2.061425 1.338607 2.227922 1.496731 2.155506 1.480199 1.995405 1.740587 1.897657 1.882549 1.803855 1.442977 2.103630 2.281915 1.214695 2.048001 1.354585 1.475197 1.191974 1.087977 1.296350 1.153119 1.280947 1.094543 1.629560 1.280406 1.145182 1.615946 1.371350 1.442536 1.513064 1.179482 1.519274 1.098808 1.773733 1.701724 0.784272 1.705933 1.428584 1.481234 1.371194 1.377225 1.445700 1.465947 1.349938 1.556329 1.326623 1.583595 1.410672 1.468345 1.716273 1.680500 1.569955 1.762265 1.433843 1.746817 1.604592 1.809336 2.396242 2.362112 1.914046 2.299987 1.885454 2.214781 1.878199 2.968204 2.725922 1.553998 2.683894 2.126118 2.214382 1.811803 1.882239 2.473392 2.630196 2.278874 3.460176 2.321301 2.274792 2.220369 2.258460 2.327739 2.421831 2.389976 2.318091 2.345872 2.501455 2.704138 2.572552 2.736197 2.543149 2.873671 2.873464 2.940895 2.630683 2.985279 2.713566 2.851104 3.055190 2.879202 2.678337 2.763117 2.763036 2.466081 2.536596 2.696076 2.644138 2.665320 2.757475 2.897688 2.676009 2.617670 2.851005 2.784193 2.765796 2.820821 3.023791 2.803857 2.980694 3.733843 3.896157 4.023755 5.054177 5.401549 57.409133 57.398027 57.409117 57.404711 57.400063 57.397589 57.399116 57.386767 57.386759 57.393664 57.388858 80.071393 80.071538 80.071152 105.848873 105.840039</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.384134282600D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2039.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-18T03:16:19.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.276396 -0.281373 -0.376626 -0.091237 -0.025770 0.163495 0.027672 -0.441983 -0.356716 0.031349 0.227598 -0.223518 -0.757164 -0.027308 -0.683295 -0.594593 0.362520 0.268554 0.222469 0.276802 0.228149 0.228147 0.243608 0.242770 0.242658 0.244543 0.213852 0.233033 0.232863 0.222831 0.223066</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">5   N  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
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                           <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>
                        </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="190">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="190">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  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  H  1S|2S|18  H  1S|2S|19  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="190">1.13239 0.85928 0.94969 0.90351 0.99613 1.16122 1.26006 0.17706 0.37529 0.46650 1.13250 0.85921 0.96768 0.87537 1.26834 1.06980 1.04499 0.44208 0.24569 0.40689 1.15914 0.83111 0.82303 0.74094 0.97400 0.99602 1.14376 0.12560 0.12894 0.44349 1.15969 0.83036 0.88273 0.72649 1.14089 0.91738 0.89146 0.32959 -0.08692 0.30843 1.15980 0.83027 0.89071 0.75288 0.94222 1.10793 0.86974 -0.06351 0.23869 0.30001 1.17441 0.81396 0.77507 0.28287 0.91620 0.86300 0.76743 0.07446 -0.02395 0.17709 1.17419 0.81400 0.74171 0.44195 0.88444 0.90557 0.86785 -0.07388 -0.06732 0.26305 1.17427 0.81425 0.73322 0.67711 0.76274 0.97525 0.91970 0.07702 0.17277 0.13928 1.17446 0.81395 0.77103 0.54050 0.96997 0.88824 0.71039 0.15051 0.14429 0.19604 1.17454 0.81413 0.78889 0.34032 0.88356 0.90168 0.72084 0.08894 0.05585 0.20887 1.17458 0.81381 0.79913 0.24733 0.81673 0.89390 0.74566 0.03603 0.07677 0.16847 1.17445 0.81420 0.75133 0.60044 0.80361 0.78975 0.97844 0.02993 0.08336 0.19577 1.17418 0.81429 0.72813 0.70734 0.91743 0.89417 0.92898 0.19781 0.16788 0.21398 1.17451 0.81419 0.76444 0.43495 0.78959 0.86957 0.90822 0.17180 0.03041 0.07183 1.17421 0.81436 0.72596 0.68349 0.86642 0.91891 0.93616 0.12654 0.19691 0.22930 1.17446 0.81430 0.75574 0.59141 0.79594 0.87718 0.93344 0.23680 0.16251 0.23411 0.46981 0.16630 0.50287 0.23022 0.51217 0.26856 0.51267 0.20985 0.51290 0.25681 0.51285 0.25682 0.50828 0.25135 0.50440 0.25484 0.50430 0.25495 0.51368 0.25006 0.50706 0.27949 0.50855 0.25970 0.50853 0.25972 0.51242 0.26804 0.51222 0.27177</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.281124 -0.312551 -0.366026 -0.100101 -0.028733 0.179470 0.048448 -0.445605 -0.359362 0.022385 0.227589 -0.221302 -0.744198 -0.029509 -0.672267 -0.575897 0.363887 0.266911 0.219275 0.277473 0.230289 0.230328 0.240373 0.240752 0.240743 0.236259 0.213455 0.231755 0.231741 0.219534 0.216009</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.20522783e-01 7.30083614e-01 -7.63760281e-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">-0.8147 1.8557 -0.1941</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0359</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-79.7840 -97.8999 -92.8706</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.1754 -0.1080 0.1468</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.4008 -7.7151 -2.6857 -4.1754 -0.1080 0.1468</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-74.3498 -7.9451 45.3139 26.6327 33.1957 8.6886 4.8330 0.4190 13.8470 -2.7903</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3861.9273 -2416.9898 -187.8023 -61.9160 -36.6849 -22.8609 49.6152 -38.3200 31.7219 -948.3119 -685.1497 -408.3395 0.5575 -10.3698 24.1021</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">-741.9207264</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.736E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.294E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.7327705,-5.7359969,-1.9967735,-3.1042939,-0.0803292,0.1091616</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H15N3O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3205228 0.7300836 -0.076376</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.89350299"
                        y3="0.47150675"
                        z3="-0.18260093">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000070892 0.000051136 -0.000009961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000005146 0.000014668 -0.000002246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000022164 -0.000003152 0.000028298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000022146 0.000028037 0.000004852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000009388 0.000013540 -0.000026270</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000058375 -0.000033250 -0.000004085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000027111 0.000056433 -0.000010615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000059797 0.000012266 0.000023738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000005444 0.000006958 0.000020860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000002098 -0.000033871 0.000013919</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000056660 -0.000102317 0.000006544</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000018588 0.000000834 0.000007692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000025325 0.000017830 -0.000031149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000011735 0.000007737 0.000020294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000026077 0.000016621 -0.000000273</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000002693 -0.000009454 -0.000032676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000017215 0.000015571 -0.000007303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000021295 -0.000001067 -0.000013649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000010507 -0.000006551 -0.000018585</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000960 -0.000012260 -0.000002625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002220 -0.000009885 0.000000954</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001078 -0.000010234 0.000001760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002949 -0.000004794 -0.000000327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000018865 0.000005291 0.000010103</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003090 -0.000002387 0.000011039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000005293 -0.000001627 -0.000015116</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000008931 -0.000012165 0.000003846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000003490 -0.000002505 0.000006840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000003322 -0.000002884 -0.000001747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002993 -0.000001150 -0.000005746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002842 0.000002629 0.000021631</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.14791552"
                        y3="1.98263144"
                        z3="-0.49145036"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.37633064"
                        y3="0.95807014"
                        z3="-0.5325723"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.58307944"
                        y3="-1.36993893"
                        z3="-0.22571728"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.3681531"
                        y3="-2.79722996"
                        z3="0.09754897"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.77802275"
                        y3="-0.25109045"
                        z3="-0.32411748"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.66089307"
                        y3="-0.38204976"
                        z3="-0.2082843"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.83351902"
                        y3="1.15139945"
                        z3="-0.65585304"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.15592147"
                        y3="-1.69300491"
                        z3="0.00178801"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.99290903"
                        y3="-2.5742222"
                        z3="-0.02409658"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.54420627"
                        y3="0.78780734"
                        z3="-0.30822275"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.84963114"
                        y3="1.61895406"
                        z3="-0.27359561"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.87955637"
                        y3="-3.78768127"
                        z3="0.07853729"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.36867897"
                        y3="2.07645843"
                        z3="0.4203374"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.24925403"
                        y3="1.0340645"
                        z3="-0.11921181"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.07012226"
                        y3="3.21051643"
                        z3="0.17429894"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.73633815"
                        y3="1.76712914"
                        z3="-0.58348696"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.290371"
                        y3="0.1488442"
                        z3="-0.57566651"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.07002081"
                        y3="1.56117509"
                        z3="-1.65688763"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.23532989"
                        y3="-1.84779898"
                        z3="0.09532431"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.59929975"
                        y3="2.34153094"
                        z3="0.52392016"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.70091776"
                        y3="2.11703482"
                        z3="-1.24855178"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.93763275"
                        y3="-3.50270989"
                        z3="-0.01408109"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.71102827"
                        y3="-4.29848802"
                        z3="1.0434557"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.61793761"
                        y3="-4.51374708"
                        z3="-0.71226516"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.16254474"
                        y3="1.76736996"
                        z3="1.4554699"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.99893747"
                        y3="1.84415977"
                        z3="-0.17661014"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.4636256"
                        y3="0.30542184"
                        z3="-0.91945318"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.3604227"
                        y3="0.52678015"
                        z3="0.85422973"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.45713949"
                        y3="3.8349224"
                        z3="0.98682001"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.28227847"
                        y3="3.54408662"
                        z3="-0.84970553"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.13659999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H15N3O2/c1-4-6-12-10-9(11(15)16-5-2)7-13-8(3)14-10/h4,7,12H,1,5-6H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,14,12,8,9,10,7,6,11,3,5,4,2,1/CRV:1.3,4.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.1/rA:31OO1NN2N2C3C3CC3C3C3CCC3CC3HHHHHHHHHHHHHHH/rB:;;;;s3s4;s6;s3;s5s7;s4s5;s1s2s7;s1;s10;s8;s12;s14;s3;s8;s8;s9;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s16;/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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000295828</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H15N3O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.8935"
                        y3="0.47151"
                        z3="-0.1826"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.14792"
                        y3="1.98263"
                        z3="-0.49145"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.37633"
                        y3="0.95807"
                        z3="-0.53257"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.58308"
                        y3="-1.36994"
                        z3="-0.22572"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.36815"
                        y3="-2.79723"
                        z3="0.09755"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.77802"
                        y3="-0.25109"
                        z3="-0.32412"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.66089"
                        y3="-0.38205"
                        z3="-0.20828"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.83352"
                        y3="1.1514"
                        z3="-0.65585"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.15592"
                        y3="-1.69301"
                        z3="0.00179"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.99291"
                        y3="-2.57422"
                        z3="-0.0241"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.54421"
                        y3="0.78781"
                        z3="-0.30822"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.84963"
                        y3="1.61895"
                        z3="-0.2736"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.87956"
                        y3="-3.78768"
                        z3="0.07854"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.36868"
                        y3="2.07646"
                        z3="0.42034"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.24925"
                        y3="1.03406"
                        z3="-0.11921"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.07012"
                        y3="3.21052"
                        z3="0.1743"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.73634"
                        y3="1.76713"
                        z3="-0.58349"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.29037"
                        y3="0.14884"
                        z3="-0.57567"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.07002"
                        y3="1.56118"
                        z3="-1.65689"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.23533"
                        y3="-1.8478"
                        z3="0.09532"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.5993"
                        y3="2.34153"
                        z3="0.52392"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.70092"
                        y3="2.11704"
                        z3="-1.24855"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.93763"
                        y3="-3.50271"
                        z3="-0.01408"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.71103"
                        y3="-4.29849"
                        z3="1.04346"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.61794"
                        y3="-4.51375"
                        z3="-0.71227"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.16255"
                        y3="1.76737"
                        z3="1.45547"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.99894"
                        y3="1.84416"
                        z3="-0.17661"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.46363"
                        y3="0.30542"
                        z3="-0.91945"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.36042"
                        y3="0.52678"
                        z3="0.85423"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.45714"
                        y3="3.83492"
                        z3="0.98682"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.28228"
                        y3="3.54409"
                        z3="-0.84971"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
               </bondArray>
               <formula concise="C11H15N3O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.13659999999993</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/C11H15N3O2/c1-4-6-12-10-9(11(15)16-5-2)7-13-8(3)14-10/h4,7,12H,1,5-6H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,14,12,8,9,10,7,6,11,3,5,4,2,1/CRV:1.3,4.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.1/rA:31OO1NN2N2C3C3CC3C3C3CCC3CC3HHHHHHHHHHHHHHH/rB:;;;;s3s4;s6;s3;s5s7;s4s5;s1s2s7;s1;s10;s8;s12;s14;s3;s8;s8;s9;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s16;/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-30182.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=000295828-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000295828</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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">0.000142 0.000031 0.051245 0.015953</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.566446e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1054.4558635149</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">444</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">59</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.893503"
                                 y3="0.471507"
                                 z3="-0.182601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.147916"
                                 y3="1.982631"
                                 z3="-0.49145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.376331"
                                 y3="0.95807"
                                 z3="-0.532572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.583079"
                                 y3="-1.369939"
                                 z3="-0.225717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.368153"
                                 y3="-2.79723"
                                 z3="0.097549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.778023"
                                 y3="-0.25109"
                                 z3="-0.324117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.660893"
                                 y3="-0.38205"
                                 z3="-0.208284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.833519"
                                 y3="1.151399"
                                 z3="-0.655853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.155921"
                                 y3="-1.693005"
                                 z3="0.001788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.992909"
                                 y3="-2.574222"
                                 z3="-0.024097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.544206"
                                 y3="0.787807"
                                 z3="-0.308223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.849631"
                                 y3="1.618954"
                                 z3="-0.273596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.879556"
                                 y3="-3.787681"
                                 z3="0.078537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.368679"
                                 y3="2.076458"
                                 z3="0.420337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.249254"
                                 y3="1.034064"
                                 z3="-0.119212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.070122"
                                 y3="3.210516"
                                 z3="0.174299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.736338"
                                 y3="1.767129"
                                 z3="-0.583487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.290371"
                                 y3="0.148844"
                                 z3="-0.575667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.070021"
                                 y3="1.561175"
                                 z3="-1.656888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.23533"
                                 y3="-1.847799"
                                 z3="0.095324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.5993"
                                 y3="2.341531"
                                 z3="0.52392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.700918"
                                 y3="2.117035"
                                 z3="-1.248552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.937633"
                                 y3="-3.50271"
                                 z3="-0.014081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.711028"
                                 y3="-4.298488"
                                 z3="1.043456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.617938"
                                 y3="-4.513747"
                                 z3="-0.712265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.162545"
                                 y3="1.76737"
                                 z3="1.45547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.998937"
                                 y3="1.84416"
                                 z3="-0.17661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.463626"
                                 y3="0.305422"
                                 z3="-0.919453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.360423"
                                 y3="0.52678"
                                 z3="0.85423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.457139"
                                 y3="3.834922"
                                 z3="0.98682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.282278"
                                 y3="3.544087"
                                 z3="-0.849706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="C11H15N3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.13659999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15N3O2/c1-4-6-12-10-9(11(15)16-5-2)7-13-8(3)14-10/h4,7,12H,1,5-6H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,14,12,8,9,10,7,6,11,3,5,4,2,1/CRV:1.3,4.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.1/rA:31OO1NN2N2C3C3CC3C3C3CCC3CC3HHHHHHHHHHHHHHH/rB:;;;;s3s4;s6;s3;s5s7;s4s5;s1s2s7;s1;s10;s8;s12;s14;s3;s8;s8;s9;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 2.329368 0.000000 4.311694 2.724562 0.000000 4.840720 4.332283 2.357229 0.000000 4.140111 4.878732 4.188383 2.439050 0.000000 3.744633 2.954107 1.365098 1.381890 2.823889 0.000000 2.390349 2.430862 2.459952 2.451864 2.452004 1.449499 0.000000 5.786623 4.070602 1.475117 2.847062 5.139065 2.510396 3.842226 0.000000 2.781780 3.708591 3.704867 2.767355 1.359802 2.434229 1.416964 4.943557 0.000000 4.940221 5.056329 3.589240 1.356189 1.384565 2.352261 2.752200 4.203238 2.322646 0.000000 1.391556 1.272094 2.934086 3.800340 3.794765 2.544073 1.469284 4.406532 2.530079 4.221483 0.000000 1.496361 2.734773 5.273947 6.200815 5.635700 4.991473 3.765147 6.710382 4.277965 6.410551 2.450916 0.000000 6.402419 6.541175 4.811324 2.454780 2.456329 3.725987 4.258459 5.083688 3.688859 1.506373 5.727724 7.885384 0.000000 6.492636 4.608665 2.475536 3.934896 6.149873 3.561347 4.762024 1.516679 5.903900 5.241243 5.131068 7.266007 6.059904 0.000000 2.422819 4.226028 6.638902 7.243711 6.208941 6.166172 4.802746 8.101418 4.920053 7.210643 3.718030 1.524754 8.608616 8.697498 0.000000 7.491437 5.401745 3.581856 5.227424 7.469752 4.803025 5.952764 2.541319 7.168389 6.555288 6.133761 8.090499 7.333656 1.355966 9.574647 0.000000 3.874931 1.898769 1.032841 3.268970 4.745217 2.035244 2.590753 2.186899 3.986943 4.384755 2.497143 4.598815 5.709741 2.834178 6.048161 3.711027 0.000000 6.204749 4.802943 2.078522 2.311712 4.745247 2.556388 4.003662 1.104654 4.847203 3.605225 4.883947 7.296033 4.232566 2.171141 8.597509 3.247198 3.023573 0.000000 6.238952 4.396233 2.120474 3.584784 5.821923 3.211516 4.449078 1.107213 5.585649 4.907332 4.869095 7.056799 5.747971 2.160920 8.476593 2.659657 2.576952 1.792281 0.000000 2.426853 4.024794 4.616411 3.861562 2.094701 3.435943 2.172429 5.937397 1.094456 3.311114 2.754437 3.841933 4.549254 6.849113 4.175512 8.084028 4.728562 5.913559 6.545082 0.000000 2.119979 2.677512 5.271342 6.418257 6.085143 5.157694 4.072868 6.647514 4.745546 6.749321 2.707385 1.104905 8.233072 6.973788 2.201235 7.726409 4.511546 7.313312 7.060079 4.426578 0.000000 2.120362 2.666287 5.256832 6.412940 6.088457 5.150098 4.070545 6.631939 4.749396 6.748273 2.702309 1.104871 8.232164 7.264024 2.201268 7.975542 4.500443 7.294153 6.805978 4.435522 1.789520 0.000000 7.058679 6.856279 4.754477 2.535413 3.382068 3.915746 4.767140 4.699302 4.475765 2.155027 6.211436 8.506806 1.099688 5.612632 9.360475 6.810684 5.739436 3.711287 5.325342 5.432333 8.784992 8.784976 0.000000 6.742238 7.069792 5.497935 3.194303 2.733406 4.372892 4.746720 5.817981 4.011609 2.151385 6.188213 8.226279 1.104715 6.616345 8.844967 7.918706 6.355208 4.989453 6.593510 4.741157 8.518178 8.700655 1.804496 0.000000 6.744361 7.064109 5.480095 3.181426 2.747142 4.361922 4.745312 5.794368 4.020044 2.150812 6.186185 8.227804 1.104981 6.912213 8.848064 8.152511 6.343753 4.955345 6.317083 4.754698 8.703020 8.517341 1.803123 1.771315 0.000000 6.406111 4.734650 2.792461 3.894074 5.928351 3.595422 4.691137 2.223817 5.721585 5.074038 5.120904 7.223732 5.865202 1.099785 8.589280 2.132549 3.169200 2.600285 3.120553 6.637507 6.849817 7.385196 5.475756 6.250703 6.821826 0.000000 3.395281 4.863199 7.436830 8.235278 7.302287 7.094999 5.783747 8.872535 5.999847 8.272320 4.580156 2.163248 9.687796 9.389491 1.105249 10.167400 6.747993 9.451168 9.193329 5.279133 2.548799 2.550375 10.415264 9.932988 9.936131 9.306038 0.000000 2.678818 4.649900 6.881907 7.276273 6.051825 6.294626 4.903532 8.344326 4.837222 7.126069 3.996017 2.178871 8.465920 9.107207 1.103295 10.026376 6.378794 8.762144 8.657012 4.010988 3.115249 2.548997 9.268372 8.747837 8.568306 9.065781 1.790555 0.000000 2.676522 4.655703 6.891523 7.278465 6.045194 6.298738 4.903110 8.355309 4.830315 7.124079 3.997867 2.178836 8.463662 8.876203 1.103306 9.828526 6.385608 8.776313 8.857092 3.997596 2.550290 3.115214 9.265446 8.562969 8.749762 8.633744 1.790481 1.790419 0.000000 8.167744 6.085467 4.480648 6.068035 8.249829 5.652428 6.738351 3.540595 7.939440 7.355268 6.854064 8.689165 8.097715 2.144258 10.162784 1.095379 4.537179 4.170118 3.752761 8.824807 8.206747 8.631449 7.559864 8.584678 8.980436 2.484025 10.707298 10.701067 10.360787 0.000000 7.834386 5.661581 3.902895 5.641160 7.920612 5.192246 6.345149 2.803826 7.597775 6.995376 6.468245 8.376514 7.771070 2.145136 9.883519 1.097664 3.975191 3.547767 2.460295 8.511447 8.090257 8.119543 7.222443 8.467666 8.488008 3.118391 10.442518 10.270173 10.246425 1.867616 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H15N3O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.854373"
                                 y3="-0.238626"
                                 z3="0.04872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.196382"
                                 y3="-1.847839"
                                 z3="-0.24701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.376067"
                                 y3="-0.958709"
                                 z3="-0.370275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.709596"
                                 y3="1.363501"
                                 z3="-0.140861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.15775"
                                 y3="2.90025"
                                 z3="0.175981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.845768"
                                 y3="0.285915"
                                 z3="-0.188103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.581627"
                                 y3="0.495567"
                                 z3="-0.04797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.818317"
                                 y3="-1.231799"
                                 z3="-0.516253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.003503"
                                 y3="1.836435"
                                 z3="0.130575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.187023"
                                 y3="2.602623"
                                 z3="0.034473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.526263"
                                 y3="-0.628878"
                                 z3="-0.093597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.870358"
                                 y3="-1.336615"
                                 z3="0.012768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.137303"
                                 y3="3.770497"
                                 z3="0.081358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.327784"
                                 y3="-2.150557"
                                 z3="0.577658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.234194"
                                 y3="-0.674756"
                                 z3="0.176387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.96414"
                                 y3="-3.326763"
                                 z3="0.353527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.6941"
                                 y3="-1.734284"
                                 z3="-0.383065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.328076"
                                 y3="-0.252596"
                                 z3="-0.476664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.011796"
                                 y3="-1.683591"
                                 z3="-1.508408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.071199"
                                 y3="2.050358"
                                 z3="0.240558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.640756"
                                 y3="-2.046789"
                                 z3="0.827477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.768543"
                                 y3="-1.871157"
                                 z3="-0.948813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.17698"
                                 y3="3.427782"
                                 z3="-0.023196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.016148"
                                 y3="4.318476"
                                 z3="1.032902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.896756"
                                 y3="4.484949"
                                 z3="-0.726527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.160142"
                                 y3="-1.799826"
                                 z3="1.606449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.025871"
                                 y3="-1.445813"
                                 z3="0.159323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.427638"
                                 y3="0.039505"
                                 z3="-0.641948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.298079"
                                 y3="-0.133041"
                                 z3="1.135422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.335618"
                                 y3="-3.945655"
                                 z3="1.17744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.136765"
                                 y3="-3.701911"
                                 z3="-0.663494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="C11H15N3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.13659999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15N3O2/c1-4-6-12-10-9(11(15)16-5-2)7-13-8(3)14-10/h4,7,12H,1,5-6H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,14,12,8,9,10,7,6,11,3,5,4,2,1/CRV:1.3,4.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.1/rA:31OO1NN2N2C3C3CC3C3C3CCC3CC3HHHHHHHHHHHHHHH/rB:;;;;s3s4;s6;s3;s5s7;s4s5;s1s2s7;s1;s10;s8;s12;s14;s3;s8;s8;s9;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5769177 0.3351513 0.2166652</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= 8001 NPrTT= 40851 LenC2= 7095 LenP2D= 23077.</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= 190 RedAO= T EigKep= 1.35D-03 NBF= 190</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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= 182 182 183 183 183 MxSgAt= 31 MxSgA2= 31.</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">-741.615862558262</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.715203832518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099341274256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.777145779083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061941946565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.257370589352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.519775189731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.875660493643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.618289904291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.916042009619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040381515976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.920295284744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004253275125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.920742460815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000447176071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.920771131867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028671051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.920779568473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008436607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.920728509850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000051058624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.920728097791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000412059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.920728731599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000633808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.920728729703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000001896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.920728762593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.920728763435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.920728763493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.920728763509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.920728763531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</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">-741.920728764</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">7.384134528571e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.839149818700e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.304359773565e+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=168242933.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129508 IEndB=      129508 NGot=   402653184 MDV=   237894092</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   237894092 LenY=   237857551</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=  18145 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=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 402652680 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=168122639.</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= 18145 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 8.05D-15 1.04D-09 XBig12= 4.35D+02 1.15D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 8.05D-15 1.04D-09 XBig12= 2.09D+02 2.99D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 8.05D-15 1.04D-09 XBig12= 6.17D-01 6.06D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 8.05D-15 1.04D-09 XBig12= 3.50D-04 1.79D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 4 Test12= 8.05D-15 1.04D-09 XBig12= 4.00D-08 1.72D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 8.05D-15 1.04D-09 XBig12= 2.10D-12 1.38D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.05D-15 1.04D-09 XBig12= 5.52D-16 2.36D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 448 with 96 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 160.09 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">195.400 8.556 197.202 4.454 6.354 87.664</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">309.418 31.646 393.707 15.203 26.598 140.410</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">PT1512.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-18T03:22:43.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-18.81098 -18.76800 -14.02904 -14.00195 -13.99502 -10.03857 -9.99888 -9.97870 -9.96270 -9.95139 -9.93718 -9.93329 -9.91316 -9.90094 -9.90036 -9.88880 -1.01298 -0.93518 -0.91647 -0.86821 -0.80260 -0.74849 -0.71572 -0.70278 -0.66831 -0.63642 -0.59530 -0.57715 -0.57403 -0.52946 -0.51174 -0.48638 -0.48052 -0.46615 -0.44391 -0.44189 -0.41242 -0.41193 -0.39888 -0.39341 -0.38770 -0.38216 -0.36477 -0.35692 -0.35555 -0.35061 -0.34246 -0.33656 -0.32474 -0.32091 -0.30882 -0.29898 -0.26320 -0.25928 -0.25595 -0.24376 -0.22983 -0.20450 -0.19702</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="131">-0.09404 -0.05429 -0.03103 -0.01373 0.04679 0.08271 0.09166 0.09730 0.10259 0.10697 0.11223 0.11667 0.11973 0.13090 0.14456 0.15197 0.15726 0.15860 0.15908 0.16472 0.17029 0.17588 0.18423 0.18558 0.18691 0.19539 0.20241 0.21392 0.21737 0.23275 0.23668 0.25143 0.25890 0.26591 0.26734 0.26932 0.27411 0.27922 0.28628 0.29035 0.29570 0.29984 0.30984 0.31992 0.32997 0.34148 0.34543 0.34727 0.35952 0.36638 0.37234 0.38674 0.39162 0.39898 0.40996 0.41359 0.43092 0.44578 0.45000 0.45624 0.47027 0.49493 0.50954 0.51723 0.52498 0.54535 0.55624 0.56876 0.58136 0.61875 0.63679 0.66327 0.68822 0.71006 0.72246 0.72624 0.74408 0.75139 0.78248 0.80032 0.83146 0.84080 0.85052 0.86455 0.88372 0.89431 0.90174 0.94609 0.95326 0.95690 0.98571 1.01194 1.02207 1.05529 1.06011 1.06702 1.07157 1.07535 1.08529 1.12851 1.14095 1.15186 1.17123 1.19478 1.21167 1.26032 1.27431 1.29142 1.31755 1.34000 1.39428 1.44242 1.54027 1.67693 1.75844 22.32102 22.39409 22.44330 22.48745 22.56488 22.58708 22.59342 22.61956 22.63777 22.67818 22.70387 31.49622 31.52453 31.56570 41.51055 41.55118</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">-0.281122 -0.312553 -0.366065 -0.100100 -0.028769 0.179511 0.048369 -0.445602 -0.359349 0.022427 0.227634 -0.221340 -0.744197 -0.029497 -0.672227 -0.575917 0.363906 0.266923 0.219272 0.277458 0.230297 0.230346 0.240370 0.240747 0.240740 0.236264 0.213442 0.231744 0.231734 0.219533 0.216020</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O O N N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.281122 -0.312553 -0.002159 -0.100100 -0.028769 0.179511 0.048369 0.040594 -0.081892 0.022427 0.227634 0.239303 -0.022340 0.206767 0.004693 -0.140364</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.59455878e-01 -7.14202937e-01 -4.69687984e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.95400093e+02 8.55558671e+00 1.97202426e+02 4.45355671e+00 6.35448287e+00 8.76644865e+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">-4.9358 -0.0010 -0.0005 -0.0004 3.7914 6.8241 32.7755 39.9190 56.3286</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="87">32.7334 39.8411 56.2939 67.6033 71.7508 87.1496 99.0865 113.7803 122.7586 183.3222 198.8978 230.1185 246.0882 289.3867 292.1962 327.2367 347.1407 375.7836 386.8190 435.4843 460.6912 548.1911 592.0783 627.5043 634.5962 655.5001 705.0530 739.4123 785.3849 789.6877 799.5089 826.6439 835.3878 894.9989 922.9488 951.5526 954.5361 972.1360 1004.4299 1010.0061 1032.2660 1045.9673 1051.3147 1088.2116 1112.9538 1135.5460 1142.5662 1189.5356 1249.0693 1249.2304 1267.3224 1282.9360 1284.5960 1296.7005 1332.1202 1362.9836 1385.6758 1401.9143 1410.5547 1417.5956 1426.9600 1432.6293 1453.5138 1464.0585 1464.4697 1473.4599 1474.7286 1486.7792 1536.9033 1583.7248 1594.8836 1658.1665 2990.4106 2996.7848 2997.3914 3011.8561 3058.6096 3070.7785 3078.2516 3087.4994 3093.4845 3106.6657 3109.2277 3132.8021 3156.8285 3198.8660 3362.1521</array>
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                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="31">8 8 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</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="31">15.99491 15.99491 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
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                             dataType="xsd:double"
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                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99999 -0.00371 0.0012 0.00371 0.99999 -5.8E-4 -0.00119 5.9E-4 1.0</matrix>
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                            dictRef="cc:rottemp"
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                     <array cmlx:templateRef="rotconst"
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                            dictRef="cc:rotconst"
                            size="3">0.57692 0.33515 0.21667</array>
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                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             units="nonsi:hartree">0.248217</scalar>
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                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.266046</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.201760</scalar>
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                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-741.672512</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-741.655627</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-741.654683</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-741.718968</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">166.354</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">60.841</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">135.300</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.083</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">33.306</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">164.576</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">54.880</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">59.911</scalar>
                     </list>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.967</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.105</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.601</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.958</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.723</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.950</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.472</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.607</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.938</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.610</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.930</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.056</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.631</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.863</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.686</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.693</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.747</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
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                     <list cmlx:templateRef="rot">
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.260145</scalar>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
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                             dataType="xsd:string"
                             dictRef="g:irspectrum">000295828</scalar>
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               <property dictRef="cc:forces">
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               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0358</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.0053 0.6539 -0.3441</array>
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                        id="a4"
                        x3="1.583079"
                        y3="-1.369939"
                        z3="-0.225717"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.368153"
                        y3="-2.79723"
                        z3="0.097549"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.778023"
                        y3="-0.25109"
                        z3="-0.324117"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.660893"
                        y3="-0.38205"
                        z3="-0.208284"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.833519"
                        y3="1.151399"
                        z3="-0.655853"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.155921"
                        y3="-1.693005"
                        z3="0.001788"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.992909"
                        y3="-2.574222"
                        z3="-0.024097"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.544206"
                        y3="0.787807"
                        z3="-0.308223"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.849631"
                        y3="1.618954"
                        z3="-0.273596"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.879556"
                        y3="-3.787681"
                        z3="0.078537"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.368679"
                        y3="2.076458"
                        z3="0.420337"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.249254"
                        y3="1.034064"
                        z3="-0.119212"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.070122"
                        y3="3.210516"
                        z3="0.174299"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.736338"
                        y3="1.767129"
                        z3="-0.583487"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.290371"
                        y3="0.148844"
                        z3="-0.575667"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.070021"
                        y3="1.561175"
                        z3="-1.656888"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.23533"
                        y3="-1.847799"
                        z3="0.095324"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.5993"
                        y3="2.341531"
                        z3="0.52392"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.700918"
                        y3="2.117035"
                        z3="-1.248552"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.937633"
                        y3="-3.50271"
                        z3="-0.014081"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.711028"
                        y3="-4.298488"
                        z3="1.043456"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.617938"
                        y3="-4.513747"
                        z3="-0.712265"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.162545"
                        y3="1.76737"
                        z3="1.45547"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.998937"
                        y3="1.84416"
                        z3="-0.17661"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.463626"
                        y3="0.305422"
                        z3="-0.919453"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.360423"
                        y3="0.52678"
                        z3="0.85423"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.457139"
                        y3="3.834922"
                        z3="0.98682"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.282278"
                        y3="3.544087"
                        z3="-0.849706"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.13659999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H15N3O2/c1-4-6-12-10-9(11(15)16-5-2)7-13-8(3)14-10/h4,7,12H,1,5-6H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,14,12,8,9,10,7,6,11,3,5,4,2,1/CRV:1.3,4.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.1/rA:31OO1NN2N2C3C3CC3C3C3CCC3CC3HHHHHHHHHHHHHHH/rB:;;;;s3s4;s6;s3;s5s7;s4s5;s1s2s7;s1;s10;s8;s12;s14;s3;s8;s8;s9;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
