<?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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210791</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.36259"
                        y3="1.64598"
                        z3="-0.51463"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.63968"
                        y3="1.67672"
                        z3="0.85392"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.80271"
                        y3="1.3288"
                        z3="-0.36724"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.79952"
                        y3="-1.39255"
                        z3="0.49189"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.60724"
                        y3="-0.63752"
                        z3="-0.31339"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.57544"
                        y3="1.50867"
                        z3="0.23899"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.03848"
                        y3="-2.59302"
                        z3="-0.15951"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.17903"
                        y3="-1.01439"
                        z3="0.85233"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.25234"
                        y3="-0.47492"
                        z3="0.32445"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.03438"
                        y3="-0.76831"
                        z3="-0.39688"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.37917"
                        y3="-1.24881"
                        z3="-0.07428"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.01647"
                        y3="0.40662"
                        z3="-0.2017"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.28197"
                        y3="0.95604"
                        z3="0.50727"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.2919"
                        y3="-2.64613"
                        z3="0.18022"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.7393"
                        y3="0.77731"
                        z3="-0.16236"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.18619"
                        y3="0.34745"
                        z3="-1.17684"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.77768"
                        y3="-1.44826"
                        z3="-0.72877"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.76162"
                        y3="2.98023"
                        z3="0.37725"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.62264"
                        y3="-1.81155"
                        z3="1.48966"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.12671"
                        y3="-0.08667"
                        z3="1.48407"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.58162"
                        y3="-1.68646"
                        z3="-0.67808"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.39509"
                        y3="-0.53177"
                        z3="-1.27695"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.37322"
                        y3="0.4650"
                        z3="0.85186"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.86771"
                        y3="-3.56331"
                        z3="0.21072"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.84074"
                        y3="0.27062"
                        z3="-2.21597"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.76816"
                        y3="1.28001"
                        z3="-1.12168"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.85847"
                        y3="-0.48849"
                        z3="-0.9686"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.66212"
                        y3="-0.79766"
                        z3="-0.8700"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.00891"
                        y3="-2.20634"
                        z3="0.04105"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.56212"
                        y3="-1.97146"
                        z3="-1.67777"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.81132"
                        y3="3.45438"
                        z3="0.68818"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.53583"
                        y3="3.2000"
                        z3="1.13282"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.08176"
                        y3="3.41854"
                        z3="-0.58424"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.52582"
                        y3="1.75727"
                        z3="0.00291"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
               </bondArray>
               <formula concise="C11H16N4O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.14269999999988</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/C11H16N4O3/c1-7(16)4-5-15-6-12-9-8(15)10(17)14(3)11(18)13(9)2/h6-7,16H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,10,8,14,12,9,11,13,15,7,5,6,4,1,2,3/CRV:6.3,8.3,9.3,10.3,11.3,12.2,17.1,18.1/rA:34OO1O1NNNN2CC3CC3CC3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4;s8;s5s7s9;s1s10;s2s6s9;s4s7;s3s5s6;s12;s5;s6;s8;s8;s10;s10;s12;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s1;/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-10626.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=000210791.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">000210791</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 12 12 14 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">12 34 13 15 8 9 14 11 15 17 13 15 18 11 14 10 19 20 11 13 12 21 22 16 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4358 0.9902 1.2202 1.2153 1.4751 1.4059 1.3879 1.3925 1.429 1.4832 1.4319 1.432 1.4897 1.3893 1.3741 1.5339 1.1129 1.1236 1.424 1.4429 1.5437 1.1052 1.1132 1.524 1.1138 1.0834 1.0977 1.1006 1.0928 1.107 1.1049 1.1049 1.1066 1.1039 1.1041</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">12 8 8 9 11 11 15 13 13 15 11 4 4 4 10 10 19 4 4 11 8 8 8 12 12 21 5 5 7 1 1 1 10 10 16 2 2 6 4 4 7 3 3 5 12 12 12 25 25 26 5 5 5 28 28 29 6 6 6 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">34 9 14 14 15 17 17 15 18 18 14 10 19 20 19 20 20 11 13 13 12 21 22 21 22 22 7 9 9 10 16 23 16 23 23 6 9 9 7 24 24 5 6 6 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">111.5898 124.1576 128.9364 106.807 119.8683 120.2713 119.8601 126.1272 118.4719 115.4007 105.0495 111.3232 109.2137 107.7884 111.0418 110.5732 106.7387 105.7052 130.3597 123.9323 111.9567 110.4901 110.9603 110.4529 107.6733 105.0535 129.0854 120.4909 110.4231 109.8577 104.0991 107.865 112.1998 111.2994 111.1879 120.5015 127.3155 112.1818 112.0067 124.3289 123.6605 120.8205 121.7803 117.3991 111.5228 109.9299 112.331 105.8511 108.6906 108.2587 110.1796 110.1864 110.2085 108.9607 108.9406 108.3222 109.9988 110.3555 110.3379 108.9451 108.8794 108.2798</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="84">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">34 34 34 9 9 9 14 14 14 8 8 14 14 8 8 9 9 15 15 17 17 11 11 17 17 11 11 11 15 15 15 15 15 18 18 13 13 18 18 13 13 13 15 15 15 14 14 11 11 4 4 4 19 19 19 20 20 20 4 4 13 13 4 4 11 11 8 8 8 21 21 21 22 22 22 1 1 1 10 10 10 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">12 12 12 8 8 8 8 8 8 9 9 9 9 14 14 14 14 11 11 11 11 15 15 15 15 17 17 17 17 17 17 13 13 13 13 15 15 15 15 18 18 18 18 18 18 11 11 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="84">10 16 23 10 19 20 10 19 20 11 13 11 13 7 24 7 24 7 9 7 9 3 6 3 6 28 29 30 28 29 30 2 9 2 9 3 5 3 5 31 32 33 31 32 33 5 9 4 24 12 21 22 12 21 22 12 21 22 5 7 5 7 2 6 2 6 1 16 23 1 16 23 1 16 23 25 26 27 25 26 27 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="84">54.2469 174.5725 -67.2316 -90.8435 146.1858 30.5832 85.0481 -37.9226 -153.5251 177.4504 -3.154 0.7877 -179.8167 -177.4271 3.2627 -0.9777 179.7121 179.8811 0.2003 -0.3312 179.9879 179.9614 -0.1309 0.1729 -179.9194 179.8588 59.5973 -59.8906 -0.3536 -120.6151 119.8971 -179.456 0.1782 0.7257 -179.6401 179.8381 -0.0687 -0.3388 179.7544 -0.1044 -120.3386 120.037 -179.9419 59.8239 -59.8005 -179.9126 -0.206 0.7337 -179.9507 142.4524 -93.9838 22.1238 -95.6309 27.9329 144.0405 22.6633 146.2271 -97.6653 179.3674 -0.3683 -0.0775 -179.8132 0.2009 -179.4029 179.4996 -0.1041 -85.7278 158.9872 33.6711 150.6875 35.4025 -89.9136 36.4978 -78.7871 155.8968 -65.1901 51.8946 172.5067 53.5458 170.6306 -68.7573 178.923 -63.9923 56.6198</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">191</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 9870 NPrTT= 50512 LenC2= 8842 LenP2D= 28806.</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= 212 RedAO= T EigKep= 1.44D-03 NBF= 212</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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 25 out of a maximum of 191</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="96">0.00193 0.00403 0.00466 0.00590 0.00702 0.00861 0.01007 0.01055 0.01168 0.01292 0.01383 0.01534 0.01705 0.01918 0.02228 0.03054 0.03847 0.04268 0.04337 0.04439 0.04777 0.04942 0.05260 0.05556 0.05682 0.05888 0.07136 0.07401 0.07407 0.07578 0.07602 0.07623 0.08253 0.09546 0.12537 0.15044 0.15696 0.15780 0.15899 0.16000 0.16003 0.16009 0.16045 0.16051 0.16078 0.16414 0.18176 0.20011 0.21964 0.22208 0.23261 0.23937 0.24515 0.24745 0.25006 0.25033 0.25182 0.25632 0.26339 0.27670 0.28816 0.29998 0.31060 0.31843 0.32299 0.32401 0.32587 0.32897 0.32969 0.33147 0.33150 0.33210 0.33236 0.33278 0.33660 0.33840 0.33989 0.34139 0.34521 0.34836 0.35363 0.35638 0.36396 0.39013 0.39447 0.40231 0.40400 0.42430 0.45088 0.46117 0.47377 0.49317 0.52749 0.65899 0.80321 0.95628</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.17620922D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00166654 0.00000186 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000110 0.00000036 0.00000036</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="181">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="181">2.77552 1.89322 2.41251 2.38554 2.79825 2.66118 2.61207 2.61728 2.67030 2.79106 2.70564 2.70145 2.80226 2.61972 2.57245 2.92612 2.08595 2.08772 2.66404 2.72091 2.93517 2.09001 2.09058 2.91052 2.09277 2.05511 2.09042 2.08474 2.09179 2.07761 2.08356 2.08349 2.07677 2.08236 2.08258 1.90930 2.20890 2.22065 1.85364 2.09142 2.10172 2.09003 2.21841 2.06002 2.00475 1.80746 1.96934 1.86995 1.89291 1.94895 1.89018 1.89042 1.83223 2.30776 2.14316 1.94348 1.93832 1.90201 1.92445 1.88188 1.87123 2.19990 2.13002 1.95326 1.93239 1.94138 1.81789 1.94435 1.91647 1.90712 2.10902 2.22269 1.95144 1.97818 2.13593 2.16908 2.13875 2.11257 2.03186 1.93096 1.91407 1.94593 1.88637 1.89121 1.89388 1.87820 1.91926 1.91918 1.92566 1.92581 1.89588 1.87686 1.91729 1.91899 1.93092 1.93095 1.88907 -0.71696 1.45492 -2.77592 -1.17537 2.95575 0.91867 1.96473 -0.18734 -2.22442 -3.13796 -0.00475 0.00487 3.13808 3.13897 0.00021 -0.00387 3.14056 3.13129 -0.00582 -0.00523 3.14085 -3.13779 0.00430 -0.00124 3.14085 -3.14155 1.04355 -1.04333 0.00511 -2.09297 2.10334 3.12297 -0.01014 -0.01602 3.13405 -3.13689 0.00421 0.00217 -3.13991 -0.00931 -2.11181 2.09422 3.13457 1.03207 -1.04509 -3.13525 0.00224 0.00107 3.13976 2.57217 -1.55907 0.49846 -1.60344 0.54850 2.60603 0.47656 2.62851 -1.59715 3.13314 -0.00454 -0.00107 -3.13875 0.02712 -3.12363 -3.12411 0.00833 -0.86173 -3.03191 1.13608 -3.02158 1.09143 -1.02377 1.22398 -0.94620 -3.06140 -1.13438 0.94483 3.04282 1.03073 3.10994 -1.07525 -3.13181 -1.05260 1.04539</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="181">0.00002 0.00015 0.00006 0.00001 0.00003 0.00002 -0.00006 0.00001 0.00000 0.00003 -0.00004 0.00001 0.00001 0.00001 0.00004 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 0.00008 -0.00003 0.00000 -0.00006 0.00009 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00009 -0.00011 0.00011 0.00000 0.00000 -0.00002 0.00001 -0.00004 0.00001 0.00003 0.00001 0.00002 -0.00002 0.00001 0.00004 -0.00005 0.00000 0.00002 0.00000 -0.00002 -0.00005 0.00002 0.00002 0.00004 -0.00001 -0.00002 0.00004 -0.00001 -0.00003 0.00002 -0.00008 0.00005 0.00008 -0.00006 -0.00001 0.00000 -0.00005 0.00006 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00006 0.00003 0.00008 0.00004 0.00004 0.00008 0.00003 0.00003 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00004 -0.00003 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00004 -0.00002 -0.00004 0.00002 0.00003 0.00001 0.00002 0.00000 0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00001 -0.00002 -0.00001 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="181">-0.00038 -0.00001 0.00000 -0.00009 0.00003 -0.00002 0.00001 0.00005 -0.00003 0.00000 -0.00013 0.00016 -0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00010 0.00024 0.00001 -0.00002 0.00005 0.00008 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00011 0.00002 -0.00004 0.00001 0.00005 -0.00004 -0.00001 0.00002 0.00003 -0.00005 0.00003 0.00001 0.00003 -0.00005 0.00006 -0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00013 0.00001 -0.00012 0.00002 0.00002 -0.00007 0.00003 -0.00002 -0.00001 0.00018 -0.00016 0.00032 -0.00006 -0.00016 -0.00011 -0.00001 0.00000 0.00002 -0.00004 0.00002 0.00002 0.00005 0.00000 -0.00005 -0.00013 0.00009 0.00000 -0.00003 0.00008 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00003 0.00002 -0.00005 0.00002 0.00111 0.00106 0.00103 0.00098 0.00087 0.00089 0.00063 0.00052 0.00054 -0.00053 -0.00081 -0.00024 -0.00053 0.00050 0.00026 0.00021 -0.00003 -0.00040 -0.00012 -0.00037 -0.00010 -0.00001 -0.00002 -0.00004 -0.00005 -0.00014 -0.00015 -0.00016 -0.00012 -0.00013 -0.00014 0.00013 0.00001 0.00015 0.00003 0.00007 0.00008 0.00005 0.00006 -0.00053 -0.00054 -0.00059 -0.00052 -0.00053 -0.00057 0.00016 -0.00009 -0.00007 0.00017 -0.00036 -0.00024 -0.00039 -0.00026 -0.00014 -0.00029 -0.00027 -0.00015 -0.00030 -0.00002 0.00022 0.00023 0.00047 0.00004 0.00016 -0.00029 -0.00016 -0.00030 -0.00019 0.00010 -0.00041 -0.00030 -0.00001 -0.00036 -0.00024 0.00004 0.00068 0.00061 0.00067 0.00076 0.00069 0.00075 0.00045 0.00038 0.00044</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="181">0.00017 0.00028 0.00013 0.00008 0.00016 0.00023 -0.00012 0.00000 -0.00010 0.00002 0.00003 -0.00002 -0.00003 0.00005 0.00003 0.00007 -0.00008 0.00008 0.00001 -0.00012 0.00009 -0.00009 -0.00008 -0.00012 0.00016 0.00001 -0.00002 -0.00005 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00005 0.00002 -0.00069 -0.00006 0.00014 -0.00008 -0.00004 -0.00001 0.00005 -0.00018 0.00008 0.00010 -0.00004 0.00029 -0.00036 0.00019 -0.00019 0.00017 -0.00011 -0.00001 0.00017 -0.00017 -0.00027 0.00003 0.00036 0.00011 -0.00034 0.00012 -0.00010 0.00010 0.00000 -0.00002 -0.00014 0.00038 0.00022 -0.00041 -0.00003 -0.00021 0.00001 0.00021 0.00012 -0.00009 -0.00002 -0.00002 -0.00007 0.00009 0.00014 -0.00010 -0.00018 0.00014 0.00003 -0.00002 0.00001 -0.00002 0.00004 0.00003 -0.00001 -0.00005 0.00007 -0.00013 0.00012 0.00022 -0.00019 -0.00009 0.00024 0.00041 0.00052 0.00168 0.00199 0.00221 0.00170 0.00201 0.00223 0.00055 -0.00022 0.00052 -0.00024 0.00023 0.00025 0.00025 0.00027 0.00073 0.00005 0.00032 -0.00036 -0.00052 -0.00012 -0.00012 0.00028 -0.00036 -0.00040 -0.00035 -0.00077 -0.00081 -0.00076 0.00000 0.00012 0.00002 0.00013 0.00043 0.00003 0.00041 0.00002 -0.00248 -0.00272 -0.00260 -0.00247 -0.00270 -0.00259 0.00064 0.00126 -0.00092 -0.00094 -0.00014 -0.00017 0.00022 -0.00054 -0.00057 -0.00018 -0.00068 -0.00071 -0.00032 -0.00054 -0.00114 0.00012 -0.00047 0.00081 0.00068 -0.00007 -0.00020 -0.00071 -0.00067 -0.00050 -0.00063 -0.00060 -0.00042 -0.00064 -0.00061 -0.00043 -0.00055 -0.00036 -0.00056 -0.00052 -0.00032 -0.00053 -0.00091 -0.00072 -0.00092</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="181">-0.00021 0.00028 0.00013 -0.00001 0.00018 0.00021 -0.00012 0.00004 -0.00013 0.00002 -0.00009 0.00014 -0.00005 0.00001 0.00004 0.00005 -0.00009 0.00006 0.00000 -0.00002 0.00033 -0.00008 -0.00010 -0.00007 0.00024 0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00001 -0.00006 0.00002 -0.00058 -0.00004 0.00010 -0.00006 0.00000 -0.00004 0.00004 -0.00016 0.00011 0.00006 -0.00001 0.00030 -0.00033 0.00014 -0.00013 0.00012 -0.00012 0.00000 0.00018 -0.00018 -0.00014 0.00004 0.00024 0.00013 -0.00032 0.00005 -0.00007 0.00008 -0.00001 0.00017 -0.00030 0.00070 0.00016 -0.00057 -0.00014 -0.00023 0.00000 0.00022 0.00008 -0.00007 -0.00001 0.00003 -0.00007 0.00004 0.00000 -0.00001 -0.00018 0.00011 0.00010 -0.00001 0.00004 -0.00001 0.00005 0.00002 -0.00005 -0.00005 0.00006 -0.00012 0.00015 0.00023 -0.00025 -0.00008 0.00135 0.00146 0.00155 0.00265 0.00285 0.00309 0.00234 0.00254 0.00278 0.00002 -0.00103 0.00028 -0.00077 0.00073 0.00051 0.00046 0.00024 0.00034 -0.00007 -0.00005 -0.00046 -0.00054 -0.00015 -0.00015 0.00024 -0.00050 -0.00055 -0.00051 -0.00089 -0.00093 -0.00089 0.00013 0.00013 0.00016 0.00016 0.00050 0.00011 0.00046 0.00008 -0.00301 -0.00326 -0.00319 -0.00298 -0.00323 -0.00316 0.00080 0.00117 -0.00099 -0.00077 -0.00050 -0.00041 -0.00017 -0.00080 -0.00071 -0.00048 -0.00095 -0.00085 -0.00062 -0.00057 -0.00092 0.00035 0.00000 0.00085 0.00084 -0.00035 -0.00036 -0.00101 -0.00086 -0.00040 -0.00105 -0.00090 -0.00044 -0.00100 -0.00085 -0.00039 0.00013 0.00025 0.00011 0.00024 0.00037 0.00023 -0.00047 -0.00034 -0.00048</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="181">2.77531 1.89350 2.41263 2.38553 2.79843 2.66140 2.61195 2.61732 2.67017 2.79108 2.70555 2.70160 2.80222 2.61973 2.57249 2.92618 2.08587 2.08778 2.66404 2.72090 2.93549 2.08993 2.09048 2.91045 2.09301 2.05512 2.09039 2.08471 2.09177 2.07758 2.08355 2.08351 2.07677 2.08231 2.08260 1.90872 2.20886 2.22075 1.85357 2.09142 2.10168 2.09007 2.21825 2.06013 2.00480 1.80745 1.96964 1.86962 1.89305 1.94882 1.89031 1.89030 1.83223 2.30794 2.14298 1.94334 1.93836 1.90225 1.92458 1.88156 1.87128 2.19983 2.13010 1.95325 1.93256 1.94108 1.81859 1.94452 1.91589 1.90698 2.10879 2.22270 1.95166 1.97826 2.13586 2.16907 2.13878 2.11250 2.03191 1.93097 1.91405 1.94575 1.88648 1.89131 1.89387 1.87824 1.91925 1.91923 1.92568 1.92576 1.89583 1.87692 1.91717 1.91914 1.93115 1.93070 1.88900 -0.71561 1.45638 -2.77438 -1.17271 2.95860 0.92176 1.96707 -0.18480 -2.22164 -3.13795 -0.00578 0.00515 3.13731 3.13969 0.00072 -0.00341 3.14080 3.13162 -0.00589 -0.00528 3.14039 -3.13833 0.00415 -0.00139 3.14109 3.14113 1.04300 -1.04383 0.00422 -2.09391 2.10244 3.12310 -0.01001 -0.01586 3.13421 -3.13640 0.00432 0.00264 -3.13983 -0.01232 -2.11507 2.09103 3.13158 1.02883 -1.04825 -3.13446 0.00340 0.00008 3.13899 2.57167 -1.55948 0.49829 -1.60425 0.54779 2.60556 0.47562 2.62766 -1.59777 3.13257 -0.00546 -0.00071 -3.13875 0.02797 -3.12279 -3.12446 0.00797 -0.86274 -3.03277 1.13568 -3.02262 1.09053 -1.02420 1.22298 -0.94705 -3.06178 -1.13425 0.94508 3.04294 1.03097 3.11030 -1.07503 -3.13228 -1.05295 1.04491</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">0.000148 0.000032 0.006876 0.001666</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">-8.042417e-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="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 12 12 14 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">12 34 13 15 8 9 14 11 15 17 13 15 18 11 14 10 19 20 11 13 12 21 22 16 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4687 1.0019 1.2766 1.2624 1.4808 1.4082 1.3822 1.385 1.4131 1.477 1.4318 1.4295 1.4829 1.3863 1.3613 1.5484 1.1038 1.1048 1.4097 1.4398 1.5532 1.106 1.1063 1.5402 1.1074 1.0875 1.1062 1.1032 1.1069 1.0994 1.1026 1.1025 1.099 1.1019 1.1021</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">12 8 8 9 11 11 15 13 13 15 11 4 4 4 10 10 19 4 4 11 8 8 8 12 12 21 5 5 7 1 1 1 10 10 16 2 2 6 4 4 7 3 3 5 12 12 12 25 25 26 5 5 5 28 28 29 6 6 6 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">34 9 14 14 15 17 17 15 18 18 14 10 19 20 19 20 20 11 13 13 12 21 22 21 22 22 7 9 9 10 16 23 16 23 23 6 9 9 7 24 24 5 6 6 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">109.3946 126.5604 127.234 106.2056 119.8295 120.4199 119.7499 127.1057 118.0306 114.8635 103.5599 112.835 107.1402 108.4559 111.6667 108.2995 108.3131 104.9792 132.225 122.7941 111.3534 111.0576 108.9769 110.2627 107.8237 107.2137 126.0449 122.0412 111.9134 110.718 111.233 104.1576 111.4033 109.8055 109.2699 120.8378 127.3509 111.8093 113.3411 122.3798 124.2789 122.5415 121.0413 116.4172 110.6361 109.6679 111.4937 108.0811 108.3582 108.5116 107.6129 109.9653 109.9607 110.3322 110.3408 108.626 107.536 109.8525 109.9499 110.6334 110.6352 108.236</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="83">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">34 34 34 9 9 9 14 14 14 8 8 14 14 8 8 9 9 15 15 17 17 11 11 17 17 11 11 11 15 15 15 15 15 18 18 13 13 18 18 13 13 13 15 15 15 14 14 11 11 4 4 4 19 19 19 20 20 20 4 4 13 13 4 4 11 11 8 8 8 21 21 21 22 22 22 1 1 1 10 10 10 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">12 12 12 8 8 8 8 8 8 9 9 9 9 14 14 14 14 11 11 11 11 15 15 15 15 17 17 17 17 17 17 13 13 13 13 15 15 15 15 18 18 18 18 18 18 11 11 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="83">10 16 23 10 19 20 10 19 20 11 13 11 13 7 24 7 24 7 9 7 9 3 6 3 6 28 29 30 28 29 30 2 9 2 9 3 5 3 5 31 32 33 31 32 33 5 9 4 24 12 21 22 12 21 22 12 21 22 5 7 5 7 2 6 2 6 1 16 23 1 16 23 1 16 23 25 26 27 25 26 27 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="83">-41.0786 83.3606 -159.0487 -67.3436 169.3519 52.6358 112.5709 -10.7335 -127.4496 -179.792 -0.2723 0.2788 179.7986 179.8495 0.0123 -0.222 179.9408 179.4095 -0.3332 -0.2997 179.9576 -179.7822 0.2462 -0.071 179.9574 180.0024 59.7909 -59.7783 0.293 -119.9185 120.5123 178.9332 -0.5811 -0.9181 179.5676 -179.7308 0.2413 0.1246 -179.9034 -0.5333 -120.9977 119.9898 179.5974 59.133 -59.8795 -179.6368 0.1281 0.0613 179.8949 147.3744 -89.328 28.5596 -91.8706 31.427 149.3146 27.3051 150.6026 -91.5097 179.5159 -0.2599 -0.0611 -179.8369 1.5538 -178.9708 -178.9981 0.4773 -49.3735 -173.7156 65.0924 -173.1235 62.5344 -58.6576 70.1289 -54.2132 -175.4051 -64.995 54.1348 174.341 59.0565 178.1864 -61.6075 -179.4396 -60.3097</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.362586"
                                 y3="1.645979"
                                 z3="-0.514634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.639677"
                                 y3="1.67672"
                                 z3="0.853923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.802706"
                                 y3="1.328801"
                                 z3="-0.36724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.799518"
                                 y3="-1.39255"
                                 z3="0.491887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.607238"
                                 y3="-0.637516"
                                 z3="-0.313393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.575441"
                                 y3="1.508667"
                                 z3="0.238985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.038476"
                                 y3="-2.593017"
                                 z3="-0.159506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.179025"
                                 y3="-1.014393"
                                 z3="0.852332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.252342"
                                 y3="-0.474923"
                                 z3="0.324453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.034377"
                                 y3="-0.76831"
                                 z3="-0.396877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.379172"
                                 y3="-1.248812"
                                 z3="-0.074284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.016474"
                                 y3="0.406619"
                                 z3="-0.201698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.281972"
                                 y3="0.956041"
                                 z3="0.507274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.291899"
                                 y3="-2.64613"
                                 z3="0.180222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.739303"
                                 y3="0.777305"
                                 z3="-0.162363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.18619"
                                 y3="0.347448"
                                 z3="-1.176842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.777678"
                                 y3="-1.448259"
                                 z3="-0.728771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.761624"
                                 y3="2.980229"
                                 z3="0.377252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.622636"
                                 y3="-1.811553"
                                 z3="1.48966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.126706"
                                 y3="-0.086666"
                                 z3="1.484073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.581617"
                                 y3="-1.686457"
                                 z3="-0.678078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.395091"
                                 y3="-0.531772"
                                 z3="-1.276953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.373219"
                                 y3="0.464999"
                                 z3="0.851859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.867712"
                                 y3="-3.563308"
                                 z3="0.210718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.840738"
                                 y3="0.27062"
                                 z3="-2.215972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.768164"
                                 y3="1.280009"
                                 z3="-1.121682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.858472"
                                 y3="-0.488489"
                                 z3="-0.968599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.662121"
                                 y3="-0.797663"
                                 z3="-0.870002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.008911"
                                 y3="-2.206341"
                                 z3="0.04105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.562124"
                                 y3="-1.971464"
                                 z3="-1.677768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.811324"
                                 y3="3.454375"
                                 z3="0.688177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.535828"
                                 y3="3.200004"
                                 z3="1.132822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.081758"
                                 y3="3.418544"
                                 z3="-0.584237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.525817"
                                 y3="1.757265"
                                 z3="0.002912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C11H16N4O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.14269999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H16N4O3/c1-7(16)4-5-15-6-12-9-8(15)10(17)14(3)11(18)13(9)2/h6-7,16H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,10,8,14,12,9,11,13,15,7,5,6,4,1,2,3/CRV:6.3,8.3,9.3,10.3,11.3,12.2,17.1,18.1/rA:34OO1O1NNNN2CC3CC3CC3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4;s8;s5s7s9;s1s10;s2s6s9;s4s7;s3s5s6;s12;s5;s6;s8;s8;s10;s10;s12;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 3.047643 0.000000 7.173823 4.620287 0.000000 4.100617 3.094679 5.415193 0.000000 6.394814 4.154609 2.301835 3.581137 0.000000 4.997090 2.305025 2.315290 3.757852 2.444551 0.000000 6.120829 4.698286 4.802580 2.289903 2.511708 4.155832 0.000000 3.216674 3.100272 6.539038 1.475115 4.940573 4.564870 3.724001 0.000000 4.274342 2.388641 4.041899 1.405874 2.445162 2.385901 2.310529 2.545826 0.000000 2.439340 3.643798 7.151535 2.484788 5.643748 5.180672 4.469232 1.533854 3.377708 0.000000 5.572970 3.673698 3.550131 2.255637 1.392481 2.782148 1.389325 3.684336 1.423953 4.451333 0.000000 1.435797 3.759023 7.875113 3.750583 6.706434 5.716487 5.878105 2.550779 4.390529 1.543719 5.645324 0.000000 3.847481 1.220238 3.646820 2.585679 2.935946 1.431935 3.689540 3.171464 1.442900 3.845653 2.530501 4.391030 0.000000 5.322983 4.388833 5.732851 1.387903 3.561345 4.555519 1.374094 2.583707 2.243020 3.373490 2.193114 4.830900 3.662230 0.000000 6.173471 3.641331 1.215298 4.202329 1.428975 1.431973 3.775168 5.331954 2.826666 5.981580 2.441898 6.766053 2.553201 4.585352 0.000000 2.334574 5.153809 9.078478 5.005511 7.902735 7.005187 6.959007 3.874945 5.701562 2.546284 6.845996 1.524022 5.753905 5.895525 8.001711 0.000000 7.784827 5.637680 2.800606 4.737492 1.483163 3.811799 3.022873 6.178223 3.805871 6.853946 2.494186 8.029146 4.419098 4.338504 2.520352 9.152937 0.000000 5.369657 2.773553 2.729011 5.068904 3.778906 1.489724 5.645540 5.631289 3.770782 6.136159 4.270239 6.351777 2.510700 5.992637 2.469801 7.590709 4.989916 0.000000 4.064388 4.062553 7.388838 2.120112 5.655170 5.496535 4.090743 1.112853 3.377837 2.194746 4.333251 3.118295 4.130546 2.800622 6.179139 4.282911 6.783615 6.589413 0.000000 2.919638 2.391208 6.370937 2.109785 5.093579 4.219150 4.359074 1.123615 2.674945 2.196925 4.008770 2.579996 2.800554 3.408431 5.209150 4.077912 6.450765 5.074447 1.794774 0.000000 3.343624 4.723664 7.982270 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               formalCharge="0"
                               id="mol.l202.orient"
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                                 id="a5"
                                 x3="-2.594506"
                                 y3="-0.6368"
                                 z3="-0.250851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.418218"
                                 y3="1.467154"
                                 z3="-0.084953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.196595"
                                 y3="-2.638417"
                                 z3="0.121938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.208948"
                                 y3="-1.295844"
                                 z3="0.783467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.200508"
                                 y3="-0.549789"
                                 z3="0.237558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.982942"
                                 y3="-0.715877"
                                 z3="-0.42576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.393092"
                                 y3="-1.269805"
                                 z3="0.021439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.119442"
                                 y3="0.237454"
                                 z3="0.034711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.138297"
                                 y3="0.887968"
                                 z3="0.191263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.130163"
                                 y3="-2.750418"
                                 z3="0.405233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.647816"
                                 y3="0.773966"
                                 z3="-0.311197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.788444"
                                 y3="0.934897"
                                 z3="-1.164523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.822627"
                                 y3="-1.426773"
                                 z3="-0.472424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.513963"
                                 y3="2.945342"
                                 z3="-0.153994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.635381"
                                 y3="-2.257845"
                                 z3="1.116893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.28066"
                                 y3="-0.576262"
                                 z3="1.618682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.39398"
                                 y3="-1.52402"
                                 z3="-1.059129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.28414"
                                 y3="-0.13137"
                                 z3="-1.053371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.883045"
                                 y3="-0.333577"
                                 z3="0.59798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.646592"
                                 y3="-3.69551"
                                 z3="0.556224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.04629"
                                 y3="1.521131"
                                 z3="-1.7383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.567345"
                                 y3="1.627905"
                                 z3="-0.803833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.258828"
                                 y3="0.202858"
                                 z3="-1.848733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.641713"
                                 y3="-0.720234"
                                 z3="-0.668971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.046149"
                                 y3="-2.033621"
                                 z3="0.420571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.685166"
                                 y3="-2.102981"
                                 z3="-1.332325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.512064"
                                 y3="3.351629"
                                 z3="0.043191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.234958"
                                 y3="3.309071"
                                 z3="0.595766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.868513"
                                 y3="3.253024"
                                 z3="-1.151066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.712122"
                                 y3="1.539772"
                                 z3="0.71411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                        </bondArray>
                        <formula concise="C11H16N4O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.14269999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H16N4O3/c1-7(16)4-5-15-6-12-9-8(15)10(17)14(3)11(18)13(9)2/h6-7,16H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,10,8,14,12,9,11,13,15,7,5,6,4,1,2,3/CRV:6.3,8.3,9.3,10.3,11.3,12.2,17.1,18.1/rA:34OO1O1NNNN2CC3CC3CC3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4;s8;s5s7s9;s1s10;s2s6s9;s4s7;s3s5s6;s12;s5;s6;s8;s8;s10;s10;s12;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.829086 0.000000 7.495774 4.700477 0.000000 3.984140 3.161023 5.466230 0.000000 6.600570 4.199167 2.347212 3.565916 0.000000 5.155680 2.356632 2.344852 3.760604 2.416153 0.000000 6.228281 4.752482 4.809834 2.292314 2.469737 4.116751 0.000000 2.887709 3.232075 6.645703 1.480772 4.957552 4.641622 3.719926 0.000000 4.273859 2.435854 4.097774 1.408238 2.444860 2.378001 2.316879 2.580716 0.000000 2.486724 3.234172 7.026698 2.523882 5.580750 4.924631 4.632998 1.548438 3.256061 0.000000 5.677051 3.702337 3.587128 2.235346 1.385003 2.739141 1.386294 3.681855 1.409747 4.433565 0.000000 1.468740 3.527725 7.942726 3.809113 6.776648 5.673814 6.044708 2.561567 4.395778 1.553224 5.714896 0.000000 3.854275 1.276643 3.689507 2.604155 2.924610 1.431764 3.682416 3.260261 1.439846 3.563028 2.501865 4.309991 0.000000 5.314223 4.440813 5.740905 1.382245 3.510221 4.519478 1.361281 2.565189 2.231643 3.601147 2.158661 4.997902 3.654546 0.000000 6.414651 3.700636 1.262375 4.205524 1.413062 1.429548 3.733364 5.391713 2.835979 5.825650 2.421153 6.797300 2.561864 4.544417 0.000000 2.483517 4.239061 8.538727 4.991254 7.603484 6.322295 7.088317 3.927425 5.390710 2.555516 6.669227 1.540179 5.110101 6.143717 7.486790 0.000000 8.030284 5.676109 2.833410 4.700257 1.476968 3.782345 2.952523 6.162330 3.793801 6.842757 2.484186 8.130394 4.401453 4.259914 2.499886 8.955837 0.000000 5.534824 2.791249 2.716836 5.070173 3.742819 1.482893 5.599574 5.720714 3.754253 5.805216 4.220527 6.253281 2.498889 5.954626 2.454630 6.692040 4.954464 0.000000 3.611752 4.323468 7.517987 2.091549 5.643601 5.634866 3.977287 1.103840 3.425340 2.208674 4.290086 3.098398 4.294906 2.650511 6.256476 4.475950 6.702424 6.775350 0.000000 2.317368 2.892882 6.676862 2.109263 5.221691 4.556273 4.310920 1.104774 2.839788 2.166203 4.065543 2.559730 3.167467 3.289993 5.462365 4.039655 6.507396 5.472042 1.790346 0.000000 3.438759 4.263079 7.705234 3.040976 6.107572 5.749208 4.869310 2.202618 3.943459 1.105986 4.914093 2.196719 4.456248 3.781655 6.507184 2.828764 7.241070 6.699431 2.418479 3.050967 0.000000 2.797839 2.646748 6.213017 2.571661 4.969978 4.147357 4.447713 2.176150 2.831086 1.106286 3.996659 2.165245 2.907983 3.691417 5.068989 2.724118 6.269623 4.969972 3.058645 2.708839 1.780801 0.000000 2.044337 4.452396 8.847065 4.278728 7.531681 6.589002 6.519273 2.848009 5.100898 2.191936 6.371719 1.107446 5.183769 5.335556 7.665971 2.173566 8.839093 7.227619 3.004009 2.805911 2.525961 3.085799 0.000000 5.756938 5.329284 6.800962 2.168716 4.528995 5.597111 2.168729 2.872454 3.273330 3.911654 3.214086 5.272653 4.664495 1.087518 5.619765 6.446439 5.116562 7.019496 2.517243 3.678138 3.856537 4.239747 5.408500 0.000000 2.794469 3.787441 7.852741 4.997221 7.139282 5.709406 6.946234 4.203628 5.121330 2.803154 6.361830 2.190147 4.651331 6.178748 6.885197 1.106202 8.497790 5.954395 4.942008 4.334263 3.187432 2.510988 3.098112 6.635972 0.000000 2.693912 4.817196 9.288826 5.882548 8.488256 7.024295 8.050431 4.727226 6.252597 3.509329 7.584555 2.175530 5.838842 7.084808 8.274103 1.103198 9.879902 7.232071 5.233035 4.639960 3.837098 3.733196 2.506144 7.375792 1.788361 0.000000 3.446776 5.094090 9.146606 5.344529 8.058109 7.020849 7.323174 4.298413 5.892660 2.837003 7.065007 2.201536 5.810329 6.332884 8.074974 1.106926 9.328599 7.500938 4.661810 4.636754 2.661436 3.097270 2.532860 6.500294 1.794516 1.793811 0.000000 8.644244 6.096190 2.319973 5.600224 2.091134 3.939120 4.021667 7.026554 4.535984 7.628535 3.366339 8.841390 4.858711 5.295881 2.517194 9.587121 1.099422 4.846078 7.649161 7.292005 8.085213 6.961463 9.616428 6.190278 9.035961 10.476489 10.013224 0.000000 8.342323 6.145452 3.587185 4.849613 2.123483 4.406472 2.928296 6.308902 4.126040 7.201447 2.789522 8.484312 4.884625 4.237406 3.220770 9.453816 1.102573 5.615350 6.721457 6.602111 7.602942 6.772268 9.091321 4.980170 9.098602 10.359788 9.835354 1.807424 0.000000 8.353081 6.138992 3.592531 4.853452 2.123397 4.409178 2.931648 6.314161 4.125504 6.870923 2.789348 8.261860 4.883377 4.242053 3.224224 9.003273 1.102534 5.620333 6.780263 6.828645 7.108034 6.292668 8.959414 4.986672 8.548357 9.990384 9.250870 1.807487 1.791023 0.000000 4.744751 2.247479 3.796000 5.070313 4.508946 2.094942 6.029547 5.436077 3.918661 5.383269 4.704714 5.581130 2.496248 6.146423 3.366211 5.949332 5.835993 1.098978 6.521154 5.070484 6.343835 4.599183 6.557113 7.160158 5.225230 6.375570 6.840858 5.843051 6.452371 6.458590 0.000000 6.225917 3.559749 2.671811 5.702297 4.051657 2.126758 6.056015 6.402248 4.376996 6.668598 4.690916 7.080114 3.228211 6.507496 2.723929 7.619940 5.107831 1.101940 7.415007 6.044251 7.601473 5.914265 7.995927 7.574235 6.935320 8.103155 8.472365 4.860795 5.644064 5.925449 1.809838 0.000000 6.233927 3.541107 2.681630 5.708247 4.058100 2.128072 6.064741 6.407832 4.378573 6.309902 4.696463 6.808475 3.223195 6.515987 2.731011 7.049040 5.116602 1.102055 7.469831 6.288925 7.107913 5.358002 7.842601 7.584373 6.191058 7.619289 7.783910 4.869274 5.929650 5.658610 1.809952 1.785734 0.000000 1.001851 1.857487 6.552265 3.637246 5.816263 4.207551 5.752043 2.880749 3.616183 2.541771 5.022578 2.034248 2.970371 5.016737 5.510594 2.864655 7.274008 4.537513 3.819688 2.341370 3.605015 2.469792 2.869813 5.630233 2.791893 3.234844 3.852430 7.816612 7.650459 7.640866 3.758767 5.255285 5.234150 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7169091 0.2773303 0.2121758</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= 205 205 205 205 205 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 9870 NPrTT= 50512 LenC2= 8898 LenP2D= 28961.</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= 212 RedAO= T EigKep= 1.37D-03 NBF= 212</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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= 206 206 206 206 206 MxSgAt= 34 MxSgA2= 34.</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">-871.977011776775</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.205428837098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.771582939678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.834390196957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.628961359859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.315839533461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.481449336504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.341057811662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025218278201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.379807720599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038749908937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.382413237348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002605516749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.383022359374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000609122026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.383102503070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080143696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.383111078191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008575121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.383113248510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002170319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.383031504316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000081744194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.383031686293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000181977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.383031853586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000167293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.383032010811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000157225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.383032033492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.383032034316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.383032034347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.383032034368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.383032034397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-872.383032034</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.687184183452e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.795226158954e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.674738517726e+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=259882017.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      155994 IEndB=      155994 NGot=   939524096 MDV=   684473772</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   684473772 LenY=   684428387</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=  22578 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">5.43772141e-01 -1.24735503e+00 5.01962987e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009702494 0.021482186 -0.005277209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.064681953 0.044470294 0.020119857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.056520354 0.033368838 -0.010474259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005812025 -0.002317784 0.003731858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003972189 -0.005370266 0.000155800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003235022 -0.002011982 -0.001279280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001053593 -0.002382464 -0.001004841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000862460 0.001708010 0.012398027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010642283 -0.007457450 -0.004188046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006468450 -0.003122455 -0.007961319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016256508 0.008513234 0.005320129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004278351 -0.005165865 -0.003738628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.052873519 -0.038886747 -0.018197959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014952120 0.012355886 -0.000519176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046723015 -0.031205739 0.008427117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007086201 0.003529610 0.000108779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002819321 -0.000243740 -0.000722178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000814031 0.002106417 0.000390102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003763048 0.002408307 -0.003310171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001968550 -0.010251799 -0.007632668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001181215 -0.001696298 0.001978150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001867933 0.002089934 0.004917637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003142777 -0.006680481 0.000232547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002577569 -0.001198642 0.000681967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004697211 -0.001975780 -0.003220111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001018064 0.001834691 0.002445309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004110435 -0.006801439 0.002102797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006794758 0.000885973 0.001879377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001545257 0.000716217 -0.000219567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001187654 0.000543058 0.001073932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001810227 -0.007018121 -0.001287841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000374572 -0.001618502 -0.001123415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000775946 -0.001905695 0.000488544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005675719 0.001298593 0.003704738</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.064681953</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014509626</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">-872.399536556279</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.399582056509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045500229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.399581226879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000829629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.399582332658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001105779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.399582355579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.399582378741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.399582379768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.399582379875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.399582379924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</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">-872.399582380</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">8.684456530821e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.803353156886e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.678924661722e+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=259882017.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      155994 IEndB=      155994 NGot=   939524096 MDV=   684473772</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   684473772 LenY=   684428387</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=  22578 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="212">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212</array>
                     <array dataType="xsd:string" dictRef="x:label" size="212">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="212">-18.764596 -18.754050 -18.732090 -14.091942 -14.077479 -14.072475 -14.020475 -10.050956 -10.038583 -9.995630 -9.987832 -9.966807 -9.958206 -9.949039 -9.938884 -9.931803 -9.910840 -9.882242 -0.997806 -0.974657 -0.967409 -0.906906 -0.904073 -0.871075 -0.842292 -0.743354 -0.720377 -0.680096 -0.673561 -0.661565 -0.618202 -0.607474 -0.591429 -0.560353 -0.536967 -0.535570 -0.492402 -0.470603 -0.462618 -0.446088 -0.439777 -0.428079 -0.422073 -0.418022 -0.415386 -0.408280 -0.393028 -0.386992 -0.386094 -0.363115 -0.362005 -0.357527 -0.355403 -0.354862 -0.349725 -0.335030 -0.317439 -0.308276 -0.291573 -0.265744 -0.260232 -0.250714 -0.247899 -0.245277 -0.228107 -0.210573 -0.202044 -0.086961 -0.039010 -0.023335 0.055749 0.060458 0.063784 0.066843 0.072972 0.081038 0.084643 0.093979 0.103195 0.106630 0.114989 0.126302 0.127523 0.136596 0.139917 0.148993 0.153442 0.163021 0.164111 0.169925 0.170248 0.172964 0.180034 0.182485 0.188594 0.197208 0.203287 0.217950 0.223847 0.228767 0.232636 0.238788 0.241465 0.245640 0.249659 0.258946 0.268158 0.273149 0.277006 0.286005 0.298162 0.299639 0.314415 0.319555 0.325308 0.331278 0.333503 0.342156 0.353060 0.361722 0.369935 0.375258 0.380434 0.395842 0.405383 0.412314 0.413966 0.436044 0.440766 0.442275 0.460126 0.466404 0.486431 0.489044 0.500530 0.521176 0.531673 0.550810 0.582885 0.602313 0.604810 0.620328 0.632307 0.659314 0.663001 0.683202 0.707143 0.734095 0.750886 0.772736 0.780744 0.796510 0.810637 0.818695 0.821401 0.847144 0.861319 0.870993 0.879775 0.886828 0.894603 0.936588 0.952006 0.956801 0.976842 0.997136 1.019503 1.036285 1.039688 1.055409 1.057475 1.074037 1.086122 1.093553 1.107227 1.112266 1.132214 1.145820 1.156296 1.188319 1.199855 1.221365 1.237879 1.255582 1.295896 1.316723 1.396006 1.423382 1.434733 1.461671 1.538149 1.669801 1.711991 1.729498 22.305034 22.384338 22.460181 22.476328 22.546401 22.547613 22.556998 22.589763 22.636189 22.642352 22.695303 31.455476 31.480920 31.488587 31.548237 41.541041 41.543671 41.557090</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="212">29.117168 29.117463 29.118239 22.044801 22.044838 22.045615 22.046754 15.959007 15.956934 15.952636 15.954922 15.951633 15.957862 15.961514 15.957046 15.956931 15.956728 15.956288 2.123704 2.076452 2.388664 2.296075 2.377610 2.195361 2.042776 1.726204 1.652608 1.628584 1.574913 1.695935 1.712699 1.652061 1.695429 1.572540 1.548424 1.399672 1.677630 1.501394 1.175987 1.495555 1.412067 1.352467 1.680909 1.465387 1.228452 1.415973 1.289042 1.820835 1.852790 1.304614 1.279229 1.434713 1.398939 1.516032 1.440457 1.153871 1.344372 1.256913 1.587198 2.136216 1.718978 1.977013 2.285652 2.005036 2.446371 1.910824 2.241821 1.994233 2.218336 2.047798 1.951315 2.019413 1.526827 1.529162 1.890179 1.645185 1.588929 1.311383 1.444159 1.560127 1.169686 1.421268 1.559867 1.791200 1.597761 1.820869 1.604491 1.235060 1.044001 1.363284 1.049346 0.977881 1.430619 1.709612 1.179027 1.545300 1.379183 1.665512 1.658364 1.709465 1.462980 1.538896 1.676879 1.705989 1.846342 1.606331 1.807890 1.616202 1.690819 1.589629 1.798556 1.581754 2.191390 1.636620 1.834018 1.822293 2.282140 1.813860 2.235495 1.792525 2.088416 1.697133 2.020352 2.247925 1.878407 2.051979 2.130495 2.193244 3.011274 1.992524 2.280338 2.642999 2.604039 1.704218 1.926980 3.597985 2.122869 2.931198 2.132766 2.239867 2.015577 2.328813 2.279486 2.027610 2.314566 2.229875 2.346500 2.569514 2.688510 2.583548 2.639360 2.694104 2.657082 2.954995 2.728707 2.764340 2.751710 2.826237 2.900019 2.908594 2.859278 2.940263 2.667729 2.930674 2.832035 2.966586 2.835401 2.737392 2.728612 2.709970 2.569513 2.631869 2.697729 2.729196 2.794975 2.653490 2.894117 2.844485 2.749948 2.777046 2.860089 2.687420 2.985661 2.802131 2.970110 2.964099 3.350325 3.582885 4.052518 3.924643 4.268636 5.184454 4.990471 5.221078 57.402987 57.401910 57.405621 57.408232 57.398975 57.395191 57.395786 57.403908 57.386592 57.376474 57.396783 80.073604 80.071568 80.072120 80.069429 105.844637 105.848371 105.842656</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.684456530821D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6672.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-20T17:04:54.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.460220 -0.284291 -0.225858 -0.143605 -0.170613 -0.233249 -0.100582 -0.436205 0.112014 -0.417927 0.081596 -0.031739 0.225800 -0.202661 0.212048 -0.722566 -0.612488 -0.605338 0.235361 0.257945 0.212534 0.248230 0.199430 0.273069 0.228536 0.243674 0.200696 0.269540 0.248542 0.248777 0.268630 0.252008 0.253377 0.375537</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-14.07247 -14.02048 -10.05096 -10.03858 -9.99563 -9.98783 -9.96681 -9.95821 -9.94904 -9.93888 -9.93180 -9.91084 -9.88224 -0.99781 -0.97466 -0.96741 -0.90691 -0.90407 -0.87107 -0.84229 -0.74335 -0.72038 -0.68010 -0.67356 -0.66156 -0.61820 -0.60747 -0.59143 -0.56035 -0.53697 -0.53557 -0.49240 -0.47060 -0.46262 -0.44609 -0.43978 -0.42808 -0.42207 -0.41802 -0.41539 -0.40828 -0.39303 -0.38699 -0.38609 -0.36312 -0.36201 -0.35753 -0.35540 -0.35486 -0.34972 -0.33503 -0.31744 -0.30828 -0.29157 -0.26574 -0.26023 -0.25071 -0.24790 -0.24528 -0.22811 -0.21057 -0.20204</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="145">-0.08696 -0.03901 -0.02334 0.05575 0.06046 0.06378 0.06684 0.07297 0.08104 0.08464 0.09398 0.10320 0.10663 0.11499 0.12630 0.12752 0.13660 0.13992 0.14899 0.15344 0.16302 0.16411 0.16993 0.17025 0.17296 0.18003 0.18248 0.18859 0.19721 0.20329 0.21795 0.22385 0.22877 0.23264 0.23879 0.24146 0.24564 0.24966 0.25895 0.26816 0.27315 0.27701 0.28601 0.29816 0.29964 0.31441 0.31956 0.32531 0.33128 0.33350 0.34216 0.35306 0.36172 0.36994 0.37526 0.38043 0.39584 0.40538 0.41231 0.41397 0.43604 0.44077 0.44227 0.46013 0.46640 0.48643 0.48904 0.50053 0.52118 0.53167 0.55081 0.58288 0.60231 0.60481 0.62033 0.63231 0.65931 0.66300 0.68320 0.70714 0.73409 0.75089 0.77274 0.78074 0.79651 0.81064 0.81870 0.82140 0.84714 0.86132 0.87099 0.87978 0.88683 0.89460 0.93659 0.95201 0.95680 0.97684 0.99714 1.01950 1.03628 1.03969 1.05541 1.05747 1.07404 1.08612 1.09355 1.10723 1.11227 1.13221 1.14582 1.15630 1.18832 1.19986 1.22137 1.23788 1.25558 1.29590 1.31672 1.39601 1.42338 1.43473 1.46167 1.53815 1.66980 1.71199 1.72950 22.30503 22.38434 22.46018 22.47633 22.54640 22.54761 22.55700 22.58976 22.63619 22.64235 22.69530 31.45548 31.48092 31.48859 31.54824 41.54104 41.54367 41.55709</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="212">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="212">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="212">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  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|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="212">1.13232 0.85951 0.94097 0.91317 1.11701 1.16563 1.16448 0.33178 0.39883 0.44695 1.13244 0.85928 0.95993 0.87913 1.10011 1.21992 1.07756 0.29685 0.38418 0.41177 1.13252 0.85919 0.97259 0.85999 1.08748 1.23019 1.06439 0.28289 0.37892 0.39424 1.15925 0.83092 0.83452 0.71214 0.99623 0.97632 1.09980 0.09403 0.05991 0.38527 1.15913 0.83108 0.82280 0.70285 0.98359 0.96431 1.15509 0.08199 0.04719 0.39779 1.15926 0.83099 0.82705 0.72511 0.96126 0.97068 1.13370 0.06559 0.13291 0.42224 1.15981 0.83025 0.88753 0.77208 1.00344 1.00451 0.90223 0.09149 0.14278 0.29705 1.17430 0.81422 0.73335 0.66873 0.73262 0.97382 0.93490 0.04107 0.16324 0.14340 1.17412 0.81407 0.74454 0.34102 0.84955 0.89050 0.92072 -0.06166 -0.04904 0.23245 1.17430 0.81421 0.72682 0.62812 0.89369 0.90229 0.86966 0.13552 0.17782 0.12285 1.17426 0.81403 0.76459 0.33020 0.87686 0.88084 0.84458 0.03147 0.02713 0.19997 1.17448 0.81416 0.74321 0.52153 0.88281 0.80945 0.83629 0.08761 0.05754 0.09569 1.17447 0.81399 0.78600 0.19784 0.83050 0.90739 0.77160 0.02265 0.10042 0.15936 1.17440 0.81418 0.78062 0.42614 0.86345 0.88956 0.81870 0.12756 0.10739 0.20668 1.17443 0.81441 0.78641 0.15548 0.85505 0.84532 0.80595 0.08135 0.10897 0.16021 1.17426 0.81430 0.72772 0.68198 0.91492 0.90834 0.88559 0.21864 0.20520 0.16732 1.17423 0.81435 0.73620 0.71036 0.81087 0.92113 0.96307 0.12346 0.14303 0.21250 1.17424 0.81434 0.73585 0.70609 0.99525 0.72966 0.96747 0.19171 0.06792 0.21940 0.51465 0.27275 0.50389 0.21746 0.51314 0.26537 0.51123 0.25421 0.51934 0.27746 0.51070 0.22015 0.50933 0.27953 0.50869 0.25000 0.50907 0.29173 0.50327 0.22590 0.50869 0.24075 0.50880 0.24155 0.50418 0.22615 0.50800 0.23717 0.50817 0.23898 0.46344 0.17016</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.470647 -0.321171 -0.262383 -0.148385 -0.145809 -0.228782 -0.091176 -0.379654 0.143730 -0.445286 0.056074 -0.022771 0.235784 -0.208668 0.212437 -0.698274 -0.609207 -0.601916 0.212603 0.278649 0.221484 0.234563 0.203204 0.269150 0.211144 0.241305 0.199204 0.270836 0.250561 0.249647 0.269673 0.254826 0.252850 0.366404</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">3.55658861e-01 -1.29591091e+00 -4.32890771e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.9040 -3.2939 -1.1003</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5885</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-115.3517 -105.3573 -108.2749</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.1004 -7.3750 -3.5703</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.6904 4.3039 1.3864 -8.1004 -7.3750 -3.5703</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-24.3348 28.6101 0.0830 -0.5862 -68.3636 -18.3374 -24.2908 1.4352 3.2689 -22.0244</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4747.3335 -1669.2903 -332.0203 12.2190 -190.3254 -193.2607 32.3709 -70.2680 56.5006 -1104.7215 -863.5857 -343.9419 7.1387 -27.2519 -40.7197</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">-872.3995824</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.896E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.252E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.2306624,3.1998808,1.0307816,-6.0224575,-5.4831435,-2.6544095</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H16N4O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3556589 -1.2959109 -0.4328908</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="3.61454014"
                        y3="1.21687245"
                        z3="1.00579865">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000190658 0.000070652 0.000054475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000061897 0.000017572 -0.000001599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000003593 -0.000011471 -0.000044433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000029925 -0.000179844 0.000066408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000008628 0.000054542 0.000014977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000036598 0.000043602 0.000018171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000017990 0.000005462 -0.000104689</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000033879 0.000023656 -0.000005094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000077875 0.000008488 -0.000070303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000009340 -0.000097360 -0.000003225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000057630 0.000003102 0.000055151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000078098 0.000144474 -0.000050497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000147298 -0.000047693 -0.000103639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000344 0.000061607 0.000065128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000015518 -0.000018438 0.000103473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000019914 0.000042525 0.000089353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000027979 -0.000012427 -0.000004461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002894 0.000001285 0.000037278</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000020699 0.000026864 -0.000022213</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000017305 -0.000017703 0.000003621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000042008 0.000023056 0.000001077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000019120 0.000013339 -0.000001951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000052153 -0.000108809 -0.000013745</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000008507 -0.000000053 0.000023431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001939 0.000001774 -0.000005625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000004572 -0.000005499 -0.000000952</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000006863 -0.000013222 0.000012207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000006248 -0.000013862 0.000001753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000006334 -0.000000432 -0.000006049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000004854 -0.000003975 -0.000006336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000002522 0.000004566 -0.000015380</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000013684 -0.000018827 -0.000031888</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000016708 0.000017292 0.000000570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000152211 -0.000014247 -0.000054994</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.89162908"
                        y3="1.6243355"
                        z3="0.35506408"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.71533669"
                        y3="1.40350478"
                        z3="-0.55134748"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.77693068"
                        y3="-1.53173982"
                        z3="0.48958887"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.59450602"
                        y3="-0.63679979"
                        z3="-0.25085065"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.41821814"
                        y3="1.46715405"
                        z3="-0.0849531"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.19659502"
                        y3="-2.63841726"
                        z3="0.12193809"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.20894828"
                        y3="-1.29584449"
                        z3="0.78346726"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.20050776"
                        y3="-0.54978851"
                        z3="0.23755835"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.98294227"
                        y3="-0.71587677"
                        z3="-0.42575957"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.39309161"
                        y3="-1.26980466"
                        z3="0.02143892"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.11944211"
                        y3="0.23745424"
                        z3="0.03471081"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.13829735"
                        y3="0.88796761"
                        z3="0.19126314"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.13016267"
                        y3="-2.75041832"
                        z3="0.40523303"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.64781614"
                        y3="0.7739662"
                        z3="-0.31119694"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.78844367"
                        y3="0.93489666"
                        z3="-1.1645231"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.822627"
                        y3="-1.42677308"
                        z3="-0.47242439"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.51396331"
                        y3="2.9453419"
                        z3="-0.15399388"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.63538145"
                        y3="-2.25784465"
                        z3="1.11689268"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.28065999"
                        y3="-0.57626218"
                        z3="1.61868226"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.39398013"
                        y3="-1.52401998"
                        z3="-1.05912916"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.28413984"
                        y3="-0.13136986"
                        z3="-1.05337099"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.88304462"
                        y3="-0.33357671"
                        z3="0.59797961"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.64659201"
                        y3="-3.69550987"
                        z3="0.55622393"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.04629025"
                        y3="1.52113105"
                        z3="-1.73829966"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.56734488"
                        y3="1.62790535"
                        z3="-0.80383324"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.25882838"
                        y3="0.20285804"
                        z3="-1.8487334"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.64171322"
                        y3="-0.72023435"
                        z3="-0.66897097"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.04614884"
                        y3="-2.03362062"
                        z3="0.42057079"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.68516592"
                        y3="-2.10298071"
                        z3="-1.33232541"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.51206423"
                        y3="3.3516292"
                        z3="0.04319121"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.23495772"
                        y3="3.30907062"
                        z3="0.59576629"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.86851315"
                        y3="3.25302368"
                        z3="-1.15106581"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.71212169"
                        y3="1.53977231"
                        z3="0.71410977"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.14269999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H16N4O3/c1-7(16)4-5-15-6-12-9-8(15)10(17)14(3)11(18)13(9)2/h6-7,16H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,10,8,14,12,9,11,13,15,7,5,6,4,1,2,3/CRV:6.3,8.3,9.3,10.3,11.3,12.2,17.1,18.1/rA:34OO1O1NNNN2CC3CC3CC3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4;s8;s5s7s9;s1s10;s2s6s9;s4s7;s3s5s6;s12;s5;s6;s8;s8;s10;s10;s12;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s1;/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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210791</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H16N4O3)]</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="3.61454"
                        y3="1.21687"
                        z3="1.0058"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.89163"
                        y3="1.62434"
                        z3="0.35506"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.71534"
                        y3="1.40351"
                        z3="-0.55135"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.77693"
                        y3="-1.53174"
                        z3="0.48959"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.59451"
                        y3="-0.6368"
                        z3="-0.25085"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.41822"
                        y3="1.46715"
                        z3="-0.08495"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.1966"
                        y3="-2.63842"
                        z3="0.12194"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.20895"
                        y3="-1.29584"
                        z3="0.78347"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.20051"
                        y3="-0.54979"
                        z3="0.23756"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.98294"
                        y3="-0.71588"
                        z3="-0.42576"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.39309"
                        y3="-1.26981"
                        z3="0.02144"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.11944"
                        y3="0.23745"
                        z3="0.03471"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.1383"
                        y3="0.88797"
                        z3="0.19126"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.13016"
                        y3="-2.75042"
                        z3="0.40523"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.64782"
                        y3="0.77397"
                        z3="-0.3112"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.78844"
                        y3="0.9349"
                        z3="-1.16452"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.82263"
                        y3="-1.42677"
                        z3="-0.47242"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.51396"
                        y3="2.94534"
                        z3="-0.15399"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.63538"
                        y3="-2.25785"
                        z3="1.11689"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.28066"
                        y3="-0.57626"
                        z3="1.61868"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.39398"
                        y3="-1.52402"
                        z3="-1.05913"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.28414"
                        y3="-0.13137"
                        z3="-1.05337"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.88305"
                        y3="-0.33358"
                        z3="0.59798"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.64659"
                        y3="-3.69551"
                        z3="0.55622"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.04629"
                        y3="1.52113"
                        z3="-1.7383"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.56735"
                        y3="1.62791"
                        z3="-0.80383"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.25883"
                        y3="0.20286"
                        z3="-1.84873"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.64171"
                        y3="-0.72023"
                        z3="-0.66897"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.04615"
                        y3="-2.03362"
                        z3="0.42057"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.68517"
                        y3="-2.10298"
                        z3="-1.33233"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.51206"
                        y3="3.35163"
                        z3="0.04319"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.23496"
                        y3="3.30907"
                        z3="0.59577"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.86851"
                        y3="3.25302"
                        z3="-1.15107"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.71212"
                        y3="1.53977"
                        z3="0.71411"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
               </bondArray>
               <formula concise="C11H16N4O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.14269999999988</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/C11H16N4O3/c1-7(16)4-5-15-6-12-9-8(15)10(17)14(3)11(18)13(9)2/h6-7,16H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,10,8,14,12,9,11,13,15,7,5,6,4,1,2,3/CRV:6.3,8.3,9.3,10.3,11.3,12.2,17.1,18.1/rA:34OO1O1NNNN2CC3CC3CC3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4;s8;s5s7s9;s1s10;s2s6s9;s4s7;s3s5s6;s12;s5;s6;s8;s8;s10;s10;s12;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s1;/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-11667.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=000210791-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000210791</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000212 0.000069 0.038278 0.007383</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.834308e-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">1383.5832702204</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">212</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">496</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">212</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">67</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">67</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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="3.61454"
                                 y3="1.216872"
                                 z3="1.005799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.891629"
                                 y3="1.624335"
                                 z3="0.355064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.715337"
                                 y3="1.403505"
                                 z3="-0.551347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.776931"
                                 y3="-1.53174"
                                 z3="0.489589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.594506"
                                 y3="-0.6368"
                                 z3="-0.250851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.418218"
                                 y3="1.467154"
                                 z3="-0.084953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.196595"
                                 y3="-2.638417"
                                 z3="0.121938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.208948"
                                 y3="-1.295844"
                                 z3="0.783467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.200508"
                                 y3="-0.549789"
                                 z3="0.237558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.982942"
                                 y3="-0.715877"
                                 z3="-0.42576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.393092"
                                 y3="-1.269805"
                                 z3="0.021439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.119442"
                                 y3="0.237454"
                                 z3="0.034711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.138297"
                                 y3="0.887968"
                                 z3="0.191263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.130163"
                                 y3="-2.750418"
                                 z3="0.405233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.647816"
                                 y3="0.773966"
                                 z3="-0.311197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.788444"
                                 y3="0.934897"
                                 z3="-1.164523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.822627"
                                 y3="-1.426773"
                                 z3="-0.472424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.513963"
                                 y3="2.945342"
                                 z3="-0.153994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.635381"
                                 y3="-2.257845"
                                 z3="1.116893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.28066"
                                 y3="-0.576262"
                                 z3="1.618682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.39398"
                                 y3="-1.52402"
                                 z3="-1.059129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.28414"
                                 y3="-0.13137"
                                 z3="-1.053371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.883045"
                                 y3="-0.333577"
                                 z3="0.59798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.646592"
                                 y3="-3.69551"
                                 z3="0.556224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.04629"
                                 y3="1.521131"
                                 z3="-1.7383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.567345"
                                 y3="1.627905"
                                 z3="-0.803833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.258828"
                                 y3="0.202858"
                                 z3="-1.848733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.641713"
                                 y3="-0.720234"
                                 z3="-0.668971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.046149"
                                 y3="-2.033621"
                                 z3="0.420571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.685166"
                                 y3="-2.102981"
                                 z3="-1.332325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.512064"
                                 y3="3.351629"
                                 z3="0.043191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.234958"
                                 y3="3.309071"
                                 z3="0.595766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.868513"
                                 y3="3.253024"
                                 z3="-1.151066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.712122"
                                 y3="1.539772"
                                 z3="0.71411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                        </bondArray>
                        <formula concise="C11H16N4O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.14269999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H16N4O3/c1-7(16)4-5-15-6-12-9-8(15)10(17)14(3)11(18)13(9)2/h6-7,16H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,10,8,14,12,9,11,13,15,7,5,6,4,1,2,3/CRV:6.3,8.3,9.3,10.3,11.3,12.2,17.1,18.1/rA:34OO1O1NNNN2CC3CC3CC3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4;s8;s5s7s9;s1s10;s2s6s9;s4s7;s3s5s6;s12;s5;s6;s8;s8;s10;s10;s12;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.829086 0.000000 7.495774 4.700477 0.000000 3.984139 3.161022 5.466231 0.000000 6.600570 4.199167 2.347212 3.565916 0.000000 5.155680 2.356632 2.344852 3.760604 2.416154 0.000000 6.228281 4.752482 4.809834 2.292315 2.469736 4.116750 0.000000 2.887709 3.232074 6.645703 1.480771 4.957552 4.641621 3.719926 0.000000 4.273860 2.435854 4.097774 1.408238 2.444860 2.378001 2.316878 2.580716 0.000000 2.486724 3.234172 7.026699 2.523882 5.580750 4.924630 4.632997 1.548437 3.256060 0.000000 5.677051 3.702337 3.587129 2.235347 1.385003 2.739141 1.386294 3.681855 1.409747 4.433565 0.000000 1.468740 3.527725 7.942726 3.809113 6.776648 5.673814 6.044708 2.561567 4.395778 1.553224 5.714896 0.000000 3.854275 1.276642 3.689507 2.604156 2.924610 1.431764 3.682417 3.260261 1.439847 3.563028 2.501866 4.309991 0.000000 5.314222 4.440812 5.740905 1.382245 3.510221 4.519478 1.361281 2.565189 2.231642 3.601146 2.158661 4.997901 3.654546 0.000000 6.414651 3.700635 1.262376 4.205524 1.413062 1.429548 3.733364 5.391712 2.835979 5.825650 2.421152 6.797299 2.561864 4.544417 0.000000 2.483517 4.239061 8.538728 4.991254 7.603485 6.322296 7.088318 3.927425 5.390711 2.555516 6.669228 1.540179 5.110101 6.143717 7.486790 0.000000 8.030284 5.676108 2.833410 4.700258 1.476968 3.782344 2.952523 6.162329 3.793800 6.842757 2.484186 8.130393 4.401454 4.259914 2.499885 8.955838 0.000000 5.534824 2.791249 2.716836 5.070173 3.742819 1.482894 5.599574 5.720713 3.754253 5.805216 4.220527 6.253281 2.498889 5.954626 2.454630 6.692039 4.954464 0.000000 3.611752 4.323468 7.517987 2.091549 5.643601 5.634866 3.977287 1.103841 3.425340 2.208674 4.290086 3.098398 4.294906 2.650510 6.256476 4.475951 6.702423 6.775350 0.000000 2.317367 2.892882 6.676862 2.109263 5.221691 4.556273 4.310920 1.104774 2.839789 2.166203 4.065543 2.559730 3.167467 3.289992 5.462364 4.039655 6.507396 5.472042 1.790346 0.000000 3.438759 4.263079 7.705234 3.040976 6.107572 5.749208 4.869310 2.202618 3.943459 1.105985 4.914093 2.196718 4.456248 3.781654 6.507184 2.828765 7.241070 6.699431 2.418480 3.050967 0.000000 2.797839 2.646748 6.213018 2.571661 4.969978 4.147357 4.447713 2.176150 2.831086 1.106286 3.996659 2.165245 2.907983 3.691416 5.068989 2.724118 6.269623 4.969972 3.058645 2.708839 1.780801 0.000000 2.044337 4.452396 8.847066 4.278728 7.531682 6.589002 6.519273 2.848009 5.100898 2.191937 6.371720 1.107447 5.183770 5.335556 7.665972 2.173567 8.839093 7.227620 3.004009 2.805911 2.525961 3.085799 0.000000 5.756938 5.329283 6.800963 2.168716 4.528995 5.597111 2.168730 2.872454 3.273330 3.911654 3.214086 5.272653 4.664495 1.087518 5.619765 6.446439 5.116562 7.019496 2.517243 3.678139 3.856537 4.239747 5.408500 0.000000 2.794470 3.787441 7.852741 4.997221 7.139282 5.709406 6.946234 4.203627 5.121330 2.803154 6.361830 2.190147 4.651331 6.178747 6.885197 1.106202 8.497790 5.954395 4.942009 4.334263 3.187433 2.510988 3.098113 6.635972 0.000000 2.693912 4.817196 9.288826 5.882547 8.488256 7.024295 8.050431 4.727225 6.252597 3.509329 7.584555 2.175531 5.838842 7.084808 8.274103 1.103197 9.879902 7.232071 5.233035 4.639960 3.837098 3.733196 2.506144 7.375792 1.788362 0.000000 3.446775 5.094089 9.146606 5.344528 8.058108 7.020848 7.323174 4.298413 5.892660 2.837003 7.065007 2.201536 5.810329 6.332883 8.074974 1.106926 9.328598 7.500937 4.661810 4.636753 2.661436 3.097269 2.532860 6.500293 1.794516 1.793811 0.000000 8.644244 6.096189 2.319973 5.600224 2.091134 3.939120 4.021666 7.026554 4.535984 7.628534 3.366338 8.841390 4.858711 5.295882 2.517193 9.587121 1.099423 4.846078 7.649160 7.292005 8.085212 6.961463 9.616428 6.190278 9.035960 10.476488 10.013224 0.000000 8.342323 6.145452 3.587185 4.849613 2.123484 4.406473 2.928296 6.308902 4.126040 7.201447 2.789522 8.484312 4.884626 4.237407 3.220771 9.453817 1.102573 5.615351 6.721457 6.602112 7.602942 6.772269 9.091322 4.980170 9.098602 10.359788 9.835353 1.807425 0.000000 8.353081 6.138992 3.592531 4.853452 2.123396 4.409178 2.931648 6.314161 4.125504 6.870923 2.789348 8.261860 4.883378 4.242053 3.224224 9.003273 1.102535 5.620334 6.780263 6.828645 7.108033 6.292669 8.959414 4.986672 8.548357 9.990384 9.250870 1.807487 1.791023 0.000000 4.744751 2.247479 3.796001 5.070313 4.508946 2.094942 6.029547 5.436076 3.918662 5.383269 4.704714 5.581129 2.496248 6.146422 3.366211 5.949332 5.835993 1.098978 6.521154 5.070484 6.343835 4.599183 6.557113 7.160157 5.225230 6.375570 6.840857 5.843051 6.452371 6.458590 0.000000 6.225918 3.559750 2.671811 5.702298 4.051658 2.126758 6.056016 6.402248 4.376997 6.668598 4.690916 7.080114 3.228212 6.507496 2.723929 7.619941 5.107831 1.101940 7.415007 6.044251 7.601473 5.914265 7.995927 7.574236 6.935320 8.103155 8.472365 4.860795 5.644064 5.925449 1.809838 0.000000 6.233927 3.541107 2.681631 5.708247 4.058101 2.128073 6.064742 6.407832 4.378573 6.309902 4.696464 6.808475 3.223195 6.515987 2.731011 7.049040 5.116602 1.102056 7.469831 6.288925 7.107914 5.358003 7.842602 7.584373 6.191057 7.619289 7.783909 4.869274 5.929651 5.658610 1.809952 1.785734 0.000000 1.001851 1.857487 6.552265 3.637246 5.816263 4.207551 5.752043 2.880749 3.616183 2.541771 5.022579 2.034248 2.970371 5.016737 5.510594 2.864655 7.274008 4.537513 3.819688 2.341369 3.605014 2.469792 2.869813 5.630233 2.791893 3.234844 3.852430 7.816612 7.650459 7.640866 3.758768 5.255285 5.234150 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H16N4O3</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="-3.557401"
                                 y3="0.995451"
                                 z3="-0.967828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.834071"
                                 y3="1.56754"
                                 z3="-0.458015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.807536"
                                 y3="1.613382"
                                 z3="0.282169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.582666"
                                 y3="-1.581574"
                                 z3="-0.348755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.769437"
                                 y3="-0.48963"
                                 z3="0.186803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.494716"
                                 y3="1.543097"
                                 z3="-0.097638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.4504"
                                 y3="-2.571521"
                                 z3="0.027215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.033391"
                                 y3="-1.430228"
                                 z3="-0.604046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.358064"
                                 y3="-0.542475"
                                 z3="-0.212982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.789059"
                                 y3="-0.788196"
                                 z3="0.585248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.588713"
                                 y3="-1.192227"
                                 z3="0.012211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.982898"
                                 y3="0.076687"
                                 z3="0.096137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.233058"
                                 y3="0.890493"
                                 z3="-0.277297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.120756"
                                 y3="-2.761385"
                                 z3="-0.194339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.761474"
                                 y3="0.922426"
                                 z3="0.134089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.639376"
                                 y3="0.839314"
                                 z3="1.262151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.0389"
                                 y3="-1.207125"
                                 z3="0.421532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.526402"
                                 y3="3.024774"
                                 z3="-0.148642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.427817"
                                 y3="-2.43288"
                                 z3="-0.844003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.167054"
                                 y3="-0.783522"
                                 z3="-1.489727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.14057"
                                 y3="-1.559512"
                                 z3="1.295682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.095281"
                                 y3="-0.1265"
                                 z3="1.137244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.739682"
                                 y3="-0.569149"
                                 z3="-0.39029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.357775"
                                 y3="-3.736354"
                                 z3="-0.250373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.904314"
                                 y3="1.500234"
                                 z3="1.758691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.460962"
                                 y3="1.467928"
                                 z3="0.878895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.051741"
                                 y3="0.145376"
                                 z3="2.019576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.831924"
                                 y3="-0.453394"
                                 z3="0.529843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.257476"
                                 y3="-1.873667"
                                 z3="-0.429123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.962665"
                                 y3="-1.817426"
                                 z3="1.336575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.500883"
                                 y3="3.371594"
                                 z3="-0.3378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.203164"
                                 y3="3.357165"
                                 z3="-0.952247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.902087"
                                 y3="3.42595"
                                 z3="0.806578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.660569"
                                 y3="1.378233"
                                 z3="-0.737883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                        </bondArray>
                        <formula concise="C11H16N4O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.14269999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H16N4O3/c1-7(16)4-5-15-6-12-9-8(15)10(17)14(3)11(18)13(9)2/h6-7,16H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,10,8,14,12,9,11,13,15,7,5,6,4,1,2,3/CRV:6.3,8.3,9.3,10.3,11.3,12.2,17.1,18.1/rA:34OO1O1NNNN2CC3CC3CC3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4;s8;s5s7s9;s1s10;s2s6s9;s4s7;s3s5s6;s12;s5;s6;s8;s8;s10;s10;s12;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7169091 0.2773303 0.2121758</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= 9870 NPrTT= 50512 LenC2= 8898 LenP2D= 28961.</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= 212 RedAO= T EigKep= 1.37D-03 NBF= 212</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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= 206 206 206 206 206 MxSgAt= 34 MxSgA2= 34.</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">-871.991155541777</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.104983084319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.886172457459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.802165257657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.697182173339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.325533824954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.523368567296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.350132783702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024598958749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.395300007328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045167223625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.398662121489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003362114161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.399501975867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000839854378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.399586967639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084991772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.399595693533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008725894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.399596514935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000821402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.399594891413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001623522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.399597195397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002303983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.399597201154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.399597252256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.399597262470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.399597263152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.399597263179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-872.399597263216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</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">-872.399597263</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">8.684455824747e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.803353003743e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.678924553784e+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=259882369.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      156346 IEndB=      156346 NGot=   939524096 MDV=   684473420</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   684473420 LenY=   684428035</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=  22578 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 939523540 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=259736105.</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= 22578 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 9.72D-15 1.00D-09 XBig12= 3.58D+02 9.68D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 9.72D-15 1.00D-09 XBig12= 2.10D+02 2.16D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 9.72D-15 1.00D-09 XBig12= 5.16D-01 6.02D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 9.72D-15 1.00D-09 XBig12= 2.42D-04 1.44D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 4 Test12= 9.72D-15 1.00D-09 XBig12= 5.15D-08 2.30D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 9.72D-15 1.00D-09 XBig12= 4.84D-12 1.69D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.72D-15 1.00D-09 XBig12= 9.70D-16 2.06D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 490 with 105 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 158.48 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">204.296 3.343 176.039 6.898 -0.455 95.118</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">364.230 -5.894 349.352 31.751 -9.756 156.713</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">PT2435.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-20T17:15:10.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-18.76460 -18.75406 -18.73209 -14.09195 -14.07748 -14.07247 -14.02048 -10.05096 -10.03858 -9.99563 -9.98783 -9.96681 -9.95820 -9.94904 -9.93889 -9.93180 -9.91084 -9.88224 -0.99781 -0.97466 -0.96741 -0.90691 -0.90407 -0.87108 -0.84229 -0.74335 -0.72038 -0.68010 -0.67356 -0.66157 -0.61820 -0.60747 -0.59143 -0.56035 -0.53697 -0.53557 -0.49240 -0.47060 -0.46262 -0.44609 -0.43978 -0.42808 -0.42207 -0.41802 -0.41539 -0.40828 -0.39303 -0.38700 -0.38610 -0.36312 -0.36201 -0.35753 -0.35541 -0.35486 -0.34972 -0.33503 -0.31744 -0.30827 -0.29158 -0.26575 -0.26024 -0.25071 -0.24790 -0.24528 -0.22811 -0.21057 -0.20204</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="145">-0.08696 -0.03901 -0.02333 0.05576 0.06046 0.06379 0.06684 0.07297 0.08104 0.08464 0.09398 0.10320 0.10663 0.11500 0.12631 0.12753 0.13660 0.13991 0.14899 0.15345 0.16303 0.16413 0.16993 0.17026 0.17298 0.18004 0.18249 0.18860 0.19722 0.20331 0.21797 0.22386 0.22877 0.23266 0.23879 0.24147 0.24564 0.24967 0.25897 0.26817 0.27318 0.27702 0.28601 0.29818 0.29970 0.31441 0.31955 0.32531 0.33127 0.33350 0.34217 0.35307 0.36178 0.36992 0.37527 0.38045 0.39583 0.40537 0.41233 0.41396 0.43603 0.44078 0.44225 0.46014 0.46639 0.48643 0.48906 0.50054 0.52117 0.53167 0.55082 0.58289 0.60232 0.60479 0.62032 0.63227 0.65931 0.66300 0.68321 0.70714 0.73409 0.75088 0.77276 0.78073 0.79653 0.81064 0.81871 0.82139 0.84715 0.86132 0.87099 0.87977 0.88683 0.89463 0.93660 0.95203 0.95681 0.97685 0.99714 1.01952 1.03628 1.03969 1.05541 1.05748 1.07404 1.08612 1.09356 1.10723 1.11227 1.13221 1.14583 1.15631 1.18832 1.19986 1.22138 1.23793 1.25558 1.29589 1.31672 1.39602 1.42339 1.43474 1.46170 1.53812 1.66981 1.71199 1.72949 22.30503 22.38434 22.46018 22.47633 22.54640 22.54761 22.55700 22.58977 22.63619 22.64236 22.69530 31.45548 31.48092 31.48859 31.54824 41.54103 41.54367 41.55708</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.470652 -0.321140 -0.262341 -0.148498 -0.145847 -0.228788 -0.091241 -0.379411 0.143710 -0.445373 0.056171 -0.022788 0.235734 -0.208628 0.212409 -0.698271 -0.609216 -0.601904 0.212551 0.278600 0.221490 0.234597 0.203213 0.269155 0.211152 0.241304 0.199212 0.270849 0.250574 0.249644 0.269670 0.254820 0.252854 0.366389</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O O N N N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.104264 -0.321140 -0.262341 -0.148498 -0.145847 -0.228788 -0.091241 0.111741 0.143710 0.010714 0.056171 0.180425 0.235734 0.060527 0.212409 -0.046604 0.161851 0.175441</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.81406127e-01 -1.27083711e+00 5.46745076e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.04296237e+02 3.34348642e+00 1.76039163e+02 6.89757834e+00 -4.54691428e-01 9.51177118e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.3603 -2.7802 -0.0007 0.0007 0.0008 2.9751 43.7745 49.8867 81.4741</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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               <property>
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                        x3="2.28066"
                        y3="-0.576262"
                        z3="1.618682"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.39398"
                        y3="-1.52402"
                        z3="-1.059129"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.28414"
                        y3="-0.13137"
                        z3="-1.053371"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.883045"
                        y3="-0.333577"
                        z3="0.59798"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.646592"
                        y3="-3.69551"
                        z3="0.556224"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.04629"
                        y3="1.521131"
                        z3="-1.7383"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.567345"
                        y3="1.627905"
                        z3="-0.803833"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.258828"
                        y3="0.202858"
                        z3="-1.848733"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.641713"
                        y3="-0.720234"
                        z3="-0.668971"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.046149"
                        y3="-2.033621"
                        z3="0.420571"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.685166"
                        y3="-2.102981"
                        z3="-1.332325"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.512064"
                        y3="3.351629"
                        z3="0.043191"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.234958"
                        y3="3.309071"
                        z3="0.595766"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.868513"
                        y3="3.253024"
                        z3="-1.151066"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.712122"
                        y3="1.539772"
                        z3="0.71411"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.14269999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H16N4O3/c1-7(16)4-5-15-6-12-9-8(15)10(17)14(3)11(18)13(9)2/h6-7,16H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,10,8,14,12,9,11,13,15,7,5,6,4,1,2,3/CRV:6.3,8.3,9.3,10.3,11.3,12.2,17.1,18.1/rA:34OO1O1NNNN2CC3CC3CC3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4;s8;s5s7s9;s1s10;s2s6s9;s4s7;s3s5s6;s12;s5;s6;s8;s8;s10;s10;s12;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
