<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000243030</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.11581"
                        y3="-1.64035"
                        z3="0.08063"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.92132"
                        y3="0.8687"
                        z3="0.28334"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.83209"
                        y3="0.51289"
                        z3="-0.75526"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.58385"
                        y3="-0.93396"
                        z3="-1.54633"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.50313"
                        y3="0.64324"
                        z3="-0.16431"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.37664"
                        y3="1.54895"
                        z3="0.7309"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.94689"
                        y3="-0.82956"
                        z3="-0.05383"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.85537"
                        y3="1.40012"
                        z3="0.35043"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.42583"
                        y3="-0.97435"
                        z3="-0.4296"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.31161"
                        y3="-0.06357"
                        z3="0.43289"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.48594"
                        y3="-0.75699"
                        z3="-0.67787"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.59777"
                        y3="0.9778"
                        z3="-1.22924"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.23316"
                        y3="1.29181"
                        z3="1.79735"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.05561"
                        y3="2.60278"
                        z3="0.62648"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.31664"
                        y3="-1.46778"
                        z3="-0.70292"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.77941"
                        y3="-1.20795"
                        z3="0.97312"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.47621"
                        y3="2.02663"
                        z3="1.01802"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.02114"
                        y3="1.78743"
                        z3="-0.6733"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.56785"
                        y3="-0.73269"
                        z3="-1.50037"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.73986"
                        y3="-2.02842"
                        z3="-0.31031"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.36608"
                        y3="-0.14864"
                        z3="0.11183"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.28266"
                        y3="-0.4047"
                        z3="1.48567"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.10501"
                        y3="0.30539"
                        z3="1.13993"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.40163"
                        y3="1.33546"
                        z3="-1.00074"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.90908"
                        y3="-1.88853"
                        z3="-1.65617"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.67173"
                        y3="-0.3752"
                        z3="-2.38084"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
               </bondArray>
               <formula concise="C7H15N3O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">142.0944</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/C7H15N3O/c8-7(11)10-9-6-4-2-1-3-5-6/h6,9-10H,1-5,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,6,7,5,11,4,2,3,1/E:(2,3)(4,5)/CRV:7.3,11.1/rA:26O1NNNCCCCCCC3HHHHHHHHHHHHHHH/rB:;s2;;s2;s5;s5;s6;s7;s8s9;s1s3s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s3;s4;s4;/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-27496.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=000243030.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">000243030</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="26">0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">11 3 5 23 11 24 11 25 26 6 7 12 8 13 14 9 15 16 10 17 18 10 19 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.2217 1.4265 1.5101 1.0415 1.4304 1.0302 1.411 1.0144 1.0081 1.5443 1.5422 1.1202 1.5341 1.1064 1.1066 1.5328 1.1072 1.1072 1.5354 1.1062 1.107 1.5356 1.1068 1.1063 1.1055 1.1071</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">3 3 5 2 2 11 11 11 25 2 2 2 6 6 7 5 5 5 8 8 13 5 5 5 9 9 15 6 6 6 10 10 17 7 7 7 10 10 19 8 8 8 9 9 21 1 1 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">5 23 23 11 24 24 25 26 26 6 7 12 7 12 12 8 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 10 19 20 19 20 20 9 21 22 21 22 22 3 4 4</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">110.4386 110.5663 109.2336 118.2879 109.1058 117.9719 115.7301 120.5172 113.8268 105.9122 113.1283 108.4762 110.8439 109.1558 109.2082 110.1545 110.4338 109.8611 109.9688 110.4027 105.9434 110.5052 110.1635 110.4451 110.5528 109.9419 105.1091 111.444 109.6547 109.8606 109.9226 109.7981 106.0158 111.2753 109.8984 109.7217 109.8676 109.9259 106.0163 111.337 109.9494 109.6979 109.9644 109.6511 106.1049 122.4791 121.8142 115.7038</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">5 5 23 23 3 3 3 23 23 23 2 2 24 24 25 25 26 26 2 2 2 7 7 7 12 12 12 2 2 2 6 6 6 12 12 12 5 5 5 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">3 3 3 3 5 5 5 5 5 5 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">11 24 11 24 6 7 12 6 7 12 1 4 1 4 1 3 1 3 8 13 14 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 10 19 20 10 19 20 10 19 20 9 21 22 9 21 22 9 21 22 8 21 22 8 21 22 8 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">100.4171 -120.9822 -20.601 117.9997 157.7079 -80.6842 40.6421 -80.484 41.1239 162.4502 -14.3737 166.2433 -149.3394 31.2777 -13.3305 166.0569 -156.9028 22.4846 -179.7034 58.6315 -57.872 57.2317 -64.4334 179.063 -63.0953 175.2396 58.736 -176.0912 61.4549 -54.2182 -57.2996 -179.7535 64.5734 62.9963 -59.4577 -175.1307 -56.2167 -178.1565 65.707 65.7243 -56.2155 -172.352 -177.7263 60.3339 -55.8026 56.0595 -65.8652 177.9371 178.2852 56.3606 -59.8371 -66.1094 171.9659 55.7682 55.4094 177.5331 -66.1463 177.1942 -60.6821 55.6385 -66.5504 55.5733 171.8939 -55.1794 -177.2944 66.4035 66.7632 -55.3518 -171.6539 -176.9384 60.9466 -55.3555</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">156</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 4656 NPrTT= 23281 LenC2= 4403 LenP2D= 15332.</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= 140 RedAO= T EigKep= 1.87D-03 NBF= 140</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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 10 out of a maximum of 156</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="72">0.00255 0.00427 0.00462 0.00493 0.00580 0.01094 0.01272 0.01594 0.01675 0.01810 0.01864 0.03497 0.03711 0.03790 0.03874 0.04269 0.04763 0.04811 0.04823 0.05142 0.05347 0.05495 0.05628 0.06036 0.06651 0.08038 0.08043 0.08088 0.08113 0.08150 0.08260 0.08693 0.11520 0.12021 0.12065 0.13798 0.15226 0.15650 0.15982 0.16007 0.17907 0.20910 0.23867 0.24575 0.25258 0.26309 0.27291 0.27423 0.27899 0.28739 0.28939 0.29792 0.31773 0.32727 0.32912 0.32922 0.32936 0.32960 0.32994 0.33017 0.33049 0.33067 0.33114 0.34281 0.39115 0.41575 0.42848 0.43241 0.45277 0.46118 0.47274 0.80380</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.09513249D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00022337 0.00000005</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000108 0.00000108</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="146">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="146">2.39943 2.70258 2.83563 1.95750 2.65542 1.93104 2.63628 1.92127 1.92335 2.92099 2.93053 2.09679 2.92480 2.10020 2.09010 2.92620 2.09050 2.09418 2.92462 2.09237 2.09753 2.92447 2.09891 2.09234 2.09299 2.09712 1.99253 1.87809 1.92680 2.10144 1.99020 2.08798 2.04076 2.14786 2.08071 1.87155 2.01176 1.85604 1.93569 1.89195 1.89232 1.94390 1.89996 1.90758 1.90287 1.93689 1.87085 1.93523 1.91552 1.90086 1.92758 1.92174 1.86131 1.94670 1.91606 1.90523 1.92637 1.90496 1.86246 1.94216 1.90875 1.91871 1.90417 1.92559 1.86263 1.93882 1.92241 1.90598 1.92605 1.90361 1.86531 2.13824 2.14607 1.99870 1.72583 -1.89077 -0.41916 2.24743 3.10523 -1.01335 1.08400 -1.05967 1.10494 -3.08090 -0.06306 3.05871 -2.70337 0.41840 0.03499 -3.08667 -2.92680 0.23472 -3.10180 1.08276 -0.95539 0.97103 -1.12759 3.11744 -1.10452 3.08004 1.04189 -3.11151 1.03737 -0.99430 -0.98100 -3.11530 1.13622 1.09433 -1.03997 -3.07164 -0.96069 -3.10155 1.14577 1.13622 -1.00464 -3.04050 -3.09023 1.05210 -0.98376 0.98197 -1.12295 3.12060 3.10923 1.00431 -1.03532 -1.12291 3.05536 1.01572 0.95516 3.09466 -1.14513 3.09010 -1.05358 0.98981 -1.15147 0.98803 3.03143 -0.96748 -3.10488 1.13421 1.14013 -0.99727 -3.04136 -3.10214 1.04365 -1.00045</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="146">0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="146">0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00004 0.00002 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00003 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00009 -0.00007 0.00009 -0.00001 0.00002 -0.00011 0.00001 -0.00008 -0.00002 0.00017 -0.00011 -0.00008 -0.00003 0.00004 0.00002 0.00004 0.00002 -0.00002 -0.00001 0.00001 -0.00003 0.00006 0.00003 -0.00004 0.00005 -0.00006 -0.00004 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00024 0.00002 0.00023 0.00001 -0.00010 -0.00008 -0.00018 -0.00018 -0.00016 -0.00026 -0.00007 0.00003 0.00012 0.00022 -0.00007 -0.00017 0.00038 0.00028 -0.00010 -0.00012 -0.00008 -0.00006 -0.00008 -0.00004 -0.00009 -0.00011 -0.00007 -0.00004 -0.00015 -0.00010 0.00008 -0.00004 0.00002 0.00013 0.00001 0.00006 -0.00002 -0.00002 -0.00004 0.00002 0.00001 0.00000 -0.00002 -0.00003 -0.00004 -0.00004 -0.00002 -0.00002 0.00008 0.00009 0.00009 0.00002 0.00003 0.00003 0.00002 0.00002 0.00003 0.00004 0.00003 0.00005 0.00003 0.00002 0.00004 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="146">0.00000 0.00004 0.00002 0.00002 -0.00006 -0.00004 0.00000 0.00002 -0.00002 -0.00005 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00005 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00007 -0.00005 -0.00008 -0.00004 -0.00004 0.00015 -0.00005 0.00009 -0.00002 0.00006 -0.00007 0.00003 -0.00002 0.00000 -0.00001 -0.00002 0.00007 0.00008 -0.00002 -0.00003 -0.00008 0.00007 -0.00001 -0.00005 0.00003 -0.00001 -0.00003 0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00004 -0.00003 0.00005 -0.00002 0.00003 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00004 0.00003 -0.00003 -0.00007 -0.00006 0.00013 -0.00003 0.00017 0.00016 0.00035 -0.00002 -0.00004 -0.00006 -0.00019 -0.00021 -0.00024 -0.00022 -0.00034 -0.00037 -0.00049 -0.00008 0.00005 -0.00016 -0.00003 -0.00009 -0.00010 -0.00008 -0.00004 -0.00004 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 -0.00007 0.00000 0.00002 -0.00005 0.00002 0.00001 -0.00007 0.00001 -0.00005 -0.00005 -0.00002 0.00001 0.00001 0.00004 -0.00012 -0.00012 -0.00009 -0.00003 -0.00008 -0.00005 0.00002 -0.00002 0.00000 -0.00001 -0.00005 -0.00002 0.00005 0.00008 0.00003 0.00007 0.00011 0.00005 0.00001 0.00004 -0.00001 0.00002 0.00003 0.00002 0.00008 0.00008 0.00007 0.00007 0.00007 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="146">0.00003 0.00006 0.00002 0.00001 -0.00005 0.00000 0.00001 0.00000 -0.00002 -0.00004 0.00003 -0.00001 0.00000 -0.00002 0.00001 -0.00003 -0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00016 -0.00011 0.00001 -0.00004 -0.00002 0.00004 -0.00004 0.00002 -0.00004 0.00023 -0.00018 -0.00005 -0.00005 0.00004 0.00001 0.00002 0.00008 0.00006 -0.00003 -0.00002 -0.00011 0.00013 0.00002 -0.00009 0.00008 -0.00007 -0.00007 0.00003 0.00004 0.00002 -0.00003 -0.00002 -0.00004 -0.00003 0.00004 -0.00003 0.00001 0.00002 -0.00003 -0.00003 -0.00001 -0.00002 0.00005 0.00003 -0.00002 -0.00008 -0.00005 0.00013 0.00022 0.00019 0.00039 0.00036 -0.00011 -0.00012 -0.00025 -0.00037 -0.00037 -0.00050 -0.00029 -0.00032 -0.00024 -0.00027 -0.00015 -0.00012 0.00022 0.00025 -0.00019 -0.00022 -0.00016 -0.00010 -0.00013 -0.00007 -0.00011 -0.00014 -0.00009 -0.00003 -0.00023 -0.00010 0.00011 -0.00009 0.00004 0.00014 -0.00006 0.00007 -0.00007 -0.00007 -0.00006 0.00003 0.00002 0.00003 -0.00014 -0.00015 -0.00014 -0.00006 -0.00010 -0.00007 0.00010 0.00007 0.00009 0.00001 -0.00002 0.00001 0.00007 0.00009 0.00006 0.00011 0.00014 0.00010 0.00003 0.00006 0.00003 0.00004 0.00004 0.00002 0.00009 0.00009 0.00007 0.00007 0.00008 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="146">2.39945 2.70264 2.83565 1.95751 2.65537 1.93104 2.63629 1.92127 1.92333 2.92095 2.93056 2.09678 2.92481 2.10018 2.09011 2.92617 2.09049 2.09421 2.92461 2.09237 2.09753 2.92446 2.09890 2.09234 2.09299 2.09712 1.99238 1.87798 1.92681 2.10139 1.99018 2.08802 2.04072 2.14788 2.08067 1.87178 2.01158 1.85598 1.93564 1.89199 1.89234 1.94391 1.90004 1.90764 1.90284 1.93687 1.87073 1.93536 1.91554 1.90076 1.92766 1.92167 1.86124 1.94672 1.91610 1.90526 1.92634 1.90493 1.86242 1.94213 1.90879 1.91869 1.90419 1.92561 1.86261 1.93879 1.92240 1.90596 1.92610 1.90364 1.86529 2.13816 2.14601 1.99883 1.72605 -1.89058 -0.41876 2.24779 3.10512 -1.01347 1.08375 -1.06004 1.10456 -3.08141 -0.06335 3.05839 -2.70361 0.41814 0.03485 -3.08680 -2.92657 0.23497 -3.10198 1.08254 -0.95555 0.97094 -1.12772 3.11737 -1.10463 3.07989 1.04180 -3.11154 1.03715 -0.99439 -0.98089 -3.11539 1.13626 1.09447 -1.04003 -3.07157 -0.96076 -3.10162 1.14571 1.13625 -1.00462 -3.04047 -3.09037 1.05196 -0.98390 0.98190 -1.12304 3.12053 3.10933 1.00438 -1.03523 -1.12290 3.05534 1.01572 0.95522 3.09476 -1.14507 3.09021 -1.05345 0.98991 -1.15144 0.98810 3.03145 -0.96744 -3.10483 1.13423 1.14022 -0.99717 -3.04130 -3.10206 1.04373 -1.00039</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">0.000034 0.000008 0.000812 0.000223</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.266722e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">11 3 5 23 11 24 11 25 26 6 7 12 8 13 14 9 15 16 10 17 18 10 19 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.2697 1.4301 1.5006 1.0359 1.4052 1.0219 1.3951 1.0167 1.0178 1.5457 1.5508 1.1096 1.5477 1.1114 1.106 1.5485 1.1062 1.1082 1.5476 1.1072 1.11 1.5476 1.1107 1.1072 1.1076 1.1097</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">3 3 5 2 2 11 11 11 25 2 2 2 6 6 7 5 5 5 8 8 13 5 5 5 9 9 15 6 6 6 10 10 17 7 7 7 10 10 19 8 8 8 9 9 21 1 1 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">5 23 23 11 24 24 25 26 26 6 7 12 7 12 12 8 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 10 19 20 19 20 20 9 21 22 21 22 22 3 4 4</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">114.1638 107.6069 110.3973 120.4034 114.0303 119.6326 116.9269 123.0634 119.2158 107.2317 115.2651 106.343 110.907 108.4007 108.4222 111.377 108.8597 109.2961 109.0264 110.9758 107.1917 110.8806 109.7514 108.9111 110.4421 110.1074 106.6454 111.5375 109.7821 109.1618 110.3729 109.1459 106.711 111.2774 109.3633 109.9342 109.1009 110.3283 106.721 111.0862 110.1461 109.2047 110.3546 109.0687 106.8744 122.512 122.9606 114.5172</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">5 5 23 23 3 3 3 23 23 23 2 2 24 24 25 25 26 26 2 2 2 7 7 7 12 12 12 2 2 2 6 6 6 12 12 12 5 5 5 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 19 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">3 3 3 3 5 5 5 5 5 5 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">11 24 11 24 6 7 12 6 7 12 1 4 1 4 1 3 1 3 8 13 14 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 10 19 20 10 19 20 10 19 20 9 21 22 9 21 22 9 21 22 8 21 22 8 21 22 8 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">98.8827 -108.333 -24.016 128.7683 177.9168 -58.0605 62.1085 -60.7146 63.3082 -176.5228 -3.6131 175.251 -154.8914 23.9726 2.005 -176.8534 -167.6931 13.4485 -177.7198 62.0377 -54.7396 55.6362 -64.6063 178.6164 -63.2845 176.473 59.6957 -178.2765 59.4372 -56.969 -56.2071 -178.4935 65.1003 62.7006 -59.5858 -175.9919 -55.0438 -177.7058 65.6479 65.1004 -57.5617 -174.208 -177.057 60.281 -56.3654 56.2627 -64.3402 178.7971 178.1459 57.543 -59.3197 -64.3381 175.059 58.1963 54.7265 177.3112 -65.611 177.0494 -60.3659 56.7119 -65.9744 56.6102 173.6881 -55.4324 -177.8964 64.9856 65.3248 -57.1392 -174.2572 -177.7394 59.7966</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.115814"
                                 y3="-1.640351"
                                 z3="0.080629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.921315"
                                 y3="0.868699"
                                 z3="0.283337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.832087"
                                 y3="0.512887"
                                 z3="-0.755264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.583849"
                                 y3="-0.933959"
                                 z3="-1.546328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.503127"
                                 y3="0.643243"
                                 z3="-0.164309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.376635"
                                 y3="1.548951"
                                 z3="0.730903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.946893"
                                 y3="-0.829562"
                                 z3="-0.053827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.855372"
                                 y3="1.400115"
                                 z3="0.350428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.425827"
                                 y3="-0.974346"
                                 z3="-0.429603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.311609"
                                 y3="-0.063568"
                                 z3="0.432886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.485944"
                                 y3="-0.756993"
                                 z3="-0.677873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.597768"
                                 y3="0.977795"
                                 z3="-1.229239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.233164"
                                 y3="1.291808"
                                 z3="1.797349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.055613"
                                 y3="2.602779"
                                 z3="0.626479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.316635"
                                 y3="-1.467777"
                                 z3="-0.702918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.77941"
                                 y3="-1.207953"
                                 z3="0.97312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.476205"
                                 y3="2.02663"
                                 z3="1.018021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.021137"
                                 y3="1.78743"
                                 z3="-0.673298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.567854"
                                 y3="-0.732689"
                                 z3="-1.500372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.739864"
                                 y3="-2.028417"
                                 z3="-0.310311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.36608"
                                 y3="-0.148642"
                                 z3="0.11183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.282664"
                                 y3="-0.404696"
                                 z3="1.48567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.105008"
                                 y3="0.305387"
                                 z3="1.139931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.401628"
                                 y3="1.33546"
                                 z3="-1.000737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.909084"
                                 y3="-1.888531"
                                 z3="-1.656168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.671726"
                                 y3="-0.375198"
                                 z3="-2.380838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                        </bondArray>
                        <formula concise="C7H15N3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.0944</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H15N3O/c8-7(11)10-9-6-4-2-1-3-5-6/h6,9-10H,1-5,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,6,7,5,11,4,2,3,1/E:(2,3)(4,5)/CRV:7.3,11.1/rA:26O1NNNCCCCCCC3HHHHHHHHHHHHHHH/rB:;s2;;s2;s5;s5;s6;s7;s8s9;s1s3s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.786261 0.000000 2.327155 1.426464 0.000000 2.302413 3.699505 2.405788 0.000000 3.483339 1.510050 2.412353 4.593573 0.000000 4.774066 2.437957 3.684836 5.996418 1.544256 0.000000 3.171062 2.547150 3.164951 4.771381 1.542170 2.541221 0.000000 5.833517 3.814481 4.897142 7.106979 2.524057 1.534137 2.962630 0.000000 4.618485 3.886960 4.521919 6.112684 2.526608 2.968940 1.532780 2.535946 0.000000 5.662795 4.336950 5.310519 7.226494 2.956991 2.536367 2.532887 1.535356 1.535582 0.000000 1.221738 2.452522 1.430424 1.411002 3.340502 4.713973 3.489852 5.851510 4.922842 5.943589 0.000000 3.991738 2.146486 2.518926 4.608825 1.120249 2.185180 2.184038 2.787558 2.791428 3.348437 3.580890 0.000000 4.770780 2.667027 4.064273 6.271988 2.191276 1.106351 2.830020 2.176435 3.393702 2.831737 4.914883 3.108467 0.000000 5.325416 2.651985 3.823045 6.225288 2.184117 1.106577 3.500800 2.182141 3.973490 3.498057 5.052923 2.508762 1.766665 0.000000 2.561354 2.822116 2.922803 4.026174 2.186615 3.504296 1.107187 3.972345 2.183315 3.497388 2.891417 2.517314 3.834928 4.345436 0.000000 3.060364 2.771417 3.573306 5.045862 2.190206 2.831231 1.107181 3.391074 2.175521 2.830813 3.686690 3.108195 2.670964 3.836421 1.758059 0.000000 6.752491 4.606381 5.797751 8.073744 3.485808 2.172282 3.962841 1.106180 3.493532 2.176787 6.794986 3.799425 2.485669 2.518833 5.015515 4.211561 0.000000 6.221443 4.159585 5.018462 7.196803 2.812225 2.175555 3.396304 1.107026 2.835699 2.175824 6.066469 2.614822 3.089755 2.493491 4.232208 4.087585 1.767728 0.000000 5.025949 4.233245 4.633155 6.155166 2.818040 3.406387 2.174716 2.838482 1.106850 2.176782 5.120349 2.623072 4.093281 4.235058 2.498855 3.089105 3.844639 2.690821 0.000000 4.886823 4.706371 5.249661 6.535665 3.487417 3.967377 2.172046 3.493530 1.106307 2.177123 5.390797 3.803987 4.211445 5.016199 2.518034 2.482687 4.330135 3.843379 1.767694 0.000000 6.651400 5.387109 6.293389 8.158896 3.952941 3.493115 3.490263 2.176652 2.177044 1.105542 6.924157 4.155418 3.838103 4.335248 4.336120 3.837729 2.518902 2.484688 2.484738 2.521177 0.000000 5.713541 4.554183 5.659012 7.524768 3.398004 2.831847 2.829556 2.174556 2.174153 1.107050 6.171051 4.060872 2.678753 3.839645 3.836325 2.678472 2.483445 3.087872 3.087876 2.481260 1.768273 0.000000 2.435107 1.041545 2.040457 3.859614 2.097924 2.805763 2.631248 4.184060 4.070375 4.488045 2.517945 2.994085 2.621502 3.195297 2.925965 2.422613 4.895411 4.744399 4.640982 4.725768 5.585332 4.458186 0.000000 3.179071 2.014457 1.030175 2.616406 3.101029 4.161662 4.098360 5.428248 5.381981 6.054224 2.118894 3.029276 4.587254 4.025723 3.916093 4.525932 6.253161 5.451410 5.405796 6.182823 7.017281 6.443721 2.706424 0.000000 2.508760 4.504527 3.300356 1.014421 5.301238 6.741900 5.222013 7.784567 6.517000 7.735182 2.064647 5.358153 6.963049 7.073228 4.352289 5.418332 8.776233 7.906117 6.581107 6.785235 8.638945 7.987124 4.527062 3.618858 0.000000 3.174948 4.026148 2.610643 1.008138 4.835248 6.234680 5.191634 7.294831 6.430120 7.535325 2.109961 4.624430 6.655381 6.345080 4.462753 5.635169 8.271272 7.237891 6.311527 6.937485 8.418494 7.957028 4.409881 2.538539 1.694598 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.5684623 0.5394445 0.4826554</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <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">5   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">6   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">7   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">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <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">9   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">10  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">11  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">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </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="140">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="140">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="140">1.13242 0.85929 0.96802 0.83701 1.18071 1.14272 1.09612 0.39607 0.31344 0.33219 1.15954 0.83072 0.85116 0.80401 0.87311 1.22961 0.87685 0.11122 0.46137 0.11591 1.15932 0.83102 0.83817 0.72686 1.02445 0.95333 1.07158 0.26882 0.14703 0.35764 1.15916 0.83127 0.82823 0.73103 1.08267 1.01988 1.03167 0.37952 0.26360 0.29108 1.17444 0.81406 0.73478 0.55169 0.77111 0.88684 0.90572 -0.03152 0.06660 0.16847 1.17429 0.81418 0.72399 0.61495 0.86659 0.90516 0.89185 0.07500 0.19467 0.16659 1.17428 0.81421 0.72462 0.61318 0.87924 0.87500 0.91487 0.09245 0.11030 0.21860 1.17428 0.81426 0.72319 0.61555 0.87318 0.87808 0.91181 0.10396 0.10517 0.20133 1.17428 0.81424 0.72256 0.62017 0.86417 0.90513 0.89497 0.06832 0.16753 0.17426 1.17429 0.81427 0.72397 0.61395 0.90053 0.86230 0.89930 0.15507 0.06849 0.17730 1.17451 0.81447 0.79912 0.14773 0.81419 0.85762 0.82375 0.12025 0.11303 0.11727 0.51177 0.26863 0.51441 0.29483 0.51390 0.26958 0.51331 0.25661 0.51282 0.29357 0.51622 0.28522 0.51479 0.29177 0.51490 0.29266 0.51541 0.28475 0.51648 0.28599 0.51438 0.29311 0.49437 0.22863 0.49494 0.20033 0.49296 0.18019 0.50147 0.20018</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.8578 1.0816 -2.6196</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9611</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-60.5452 -70.8906 -60.3891</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.2964 10.5848 1.5887</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.3964 -6.9490 3.5525 -1.2964 10.5848 1.5887</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-56.3531 2.2267 20.3038 -12.3774 -3.1939 -28.1067 -33.1428 -3.5378 -0.6643 -9.4953</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2190.8125 -565.7883 -262.9194 -143.1692 -73.9971 -179.6686 -63.5219 -147.7134 -66.2173 -429.8635 -329.6536 -133.6480 15.0970 -31.5296 -41.2392</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.238318"
                                 y3="-1.389499"
                                 z3="0.57008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.91758"
                                 y3="1.049128"
                                 z3="0.07564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.846352"
                                 y3="0.450281"
                                 z3="-0.832144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.447509"
                                 y3="-1.172553"
                                 z3="-1.424062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.521326"
                                 y3="0.765253"
                                 z3="-0.241572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.377687"
                                 y3="1.524844"
                                 z3="0.797143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.905943"
                                 y3="-0.736466"
                                 z3="-0.284003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.890026"
                                 y3="1.343055"
                                 z3="0.522771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.416554"
                                 y3="-0.911259"
                                 z3="-0.576049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.280311"
                                 y3="-0.153271"
                                 z3="0.460451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.49177"
                                 y3="-0.752541"
                                 z3="-0.498676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.71303"
                                 y3="1.204722"
                                 z3="-1.242205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.143752"
                                 y3="1.133599"
                                 z3="1.81073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.099435"
                                 y3="2.595263"
                                 z3="0.787656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.301462"
                                 y3="-1.255657"
                                 z3="-1.051351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.649892"
                                 y3="-1.200442"
                                 z3="0.689264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.477752"
                                 y3="1.862482"
                                 z3="1.304268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.14577"
                                 y3="1.826513"
                                 z3="-0.443091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.642712"
                                 y3="-0.522382"
                                 z3="-1.591564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.677984"
                                 y3="-1.987158"
                                 z3="-0.58141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.355475"
                                 y3="-0.257186"
                                 z3="0.215661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.131867"
                                 y3="-0.611198"
                                 z3="1.460356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.15015"
                                 y3="0.714486"
                                 z3="1.027975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.308943"
                                 y3="1.11639"
                                 z3="-1.453846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.972004"
                                 y3="-2.012866"
                                 z3="-1.195055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.528954"
                                 y3="-0.775035"
                                 z3="-2.357468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                        </bondArray>
                        <formula concise="C7H15N3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.0944</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H15N3O/c8-7(11)10-9-6-4-2-1-3-5-6/h6,9-10H,1-5,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,6,7,5,11,4,2,3,1/E:(2,3)(4,5)/CRV:7.3,11.1/rA:26O1NNNCCCCCCC3HHHHHHHHHHHHHHH/rB:;s2;;s2;s5;s5;s6;s7;s8s9;s1s3s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.817042 0.000000 2.346202 1.430143 0.000000 2.342180 3.685853 2.355347 0.000000 3.594075 1.500553 2.460464 4.572202 0.000000 4.649780 2.452575 3.768778 5.957534 1.545723 0.000000 3.322994 2.577387 3.046958 4.521332 1.550771 2.550479 0.000000 5.811111 3.845020 5.006607 7.091036 2.555154 1.547739 2.985277 0.000000 4.817693 3.922278 4.482381 5.930821 2.552343 2.983203 1.548480 2.552158 0.000000 5.656461 4.383621 5.321442 7.060728 2.991407 2.559182 2.555769 1.547643 1.547564 0.000000 1.269722 2.460472 1.405185 1.395058 3.383571 4.673150 3.404526 5.865032 4.911499 5.881834 0.000000 4.327219 2.102336 2.699587 4.795268 1.109573 2.168683 2.173379 2.805991 2.796987 3.366618 3.828114 0.000000 4.398139 2.695693 4.048756 6.071399 2.176013 1.111376 2.818085 2.179951 3.390897 2.836225 4.701903 3.083990 0.000000 5.202526 2.639290 3.987777 6.305778 2.177719 1.106034 3.505184 2.201001 3.986251 3.523879 5.075352 2.490633 1.784687 0.000000 3.016196 2.840459 2.751614 3.768368 2.188187 3.508045 1.106246 3.991470 2.195026 3.517718 2.891491 2.501855 3.822238 4.341463 0.000000 2.896845 2.809638 3.357202 4.610382 2.178747 2.822854 1.108190 3.393419 2.192200 2.840427 3.388489 3.085348 2.636158 3.823499 1.776005 0.000000 6.617241 4.635732 5.908016 8.038312 3.511977 2.186652 3.986395 1.107233 3.515022 2.194145 6.761963 3.815870 2.497065 2.541701 5.035927 4.213849 0.000000 6.352768 4.169439 5.192943 7.309448 2.838061 2.180666 3.407492 1.109967 2.836341 2.180375 6.199715 2.635039 3.093205 2.508626 4.237906 4.083392 1.778980 0.000000 5.408240 4.233780 4.655587 6.127118 2.825024 3.390773 2.184471 2.830447 1.110695 2.180261 5.254549 2.613162 4.069983 4.214512 2.512166 3.103751 3.843269 2.662587 0.000000 5.084600 4.751718 5.145249 6.236610 3.513179 3.990657 2.189249 3.514897 1.107219 2.193494 5.315777 3.806021 4.220821 5.036343 2.530572 2.519264 4.360636 3.844743 1.779669 0.000000 6.699691 5.434259 6.329381 8.025780 3.994388 3.518661 3.518330 2.191490 2.194090 1.107564 6.902204 4.186879 3.846257 4.366399 4.363174 3.852969 2.539382 2.497828 2.503986 2.538130 0.000000 5.498840 4.590440 5.582558 7.205774 3.406772 2.842477 2.830763 2.180977 2.179141 1.109749 5.956767 4.056128 2.668273 3.855477 3.838645 2.664956 2.502618 3.092853 3.092147 2.503614 1.780956 0.000000 2.412578 1.035865 2.003633 3.853733 2.099561 2.664568 2.837969 4.119873 4.235247 4.550173 2.506547 2.977497 2.459745 2.942059 3.211267 2.649873 4.776160 4.674994 4.772592 4.954151 5.649416 4.503339 0.000000 3.221917 2.068754 1.021864 2.556655 3.098924 4.338781 3.890642 5.566657 5.216532 6.042874 2.106818 3.030662 4.751721 4.339175 3.550046 4.326123 6.453657 5.592834 5.217608 5.938232 7.006314 6.409333 2.768350 0.000000 2.551462 4.507769 3.273712 1.016693 5.368156 6.715910 5.123825 7.829469 6.512326 7.667782 2.065056 5.683717 6.716096 7.133407 4.342411 5.056938 8.761496 8.122130 6.792145 6.678291 8.626671 7.712384 4.510341 3.553166 0.000000 3.257890 4.008349 2.580535 1.017793 4.822269 6.270258 4.895820 7.347475 6.208146 7.395495 2.128701 4.812242 6.546062 6.532435 4.075417 5.189056 8.334191 7.415176 6.224139 6.568843 8.309836 7.679138 4.397568 2.425376 1.754914 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.4489402 0.5388536 0.4919446</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= 139 139 139 139 139 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 4656 NPrTT= 23281 LenC2= 4407 LenP2D= 15340.</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= 140 RedAO= T EigKep= 2.03D-03 NBF= 140</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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= 140 140 140 140 140 MxSgAt= 26 MxSgA2= 26.</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">-514.236433333404</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.187237749699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.049195583704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.449057977130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.261820227431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.449779235697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000721258568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.515081155650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065301919952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.543436091496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028354935846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.543788190344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000352098848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.543807354694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019164349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.543809744887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002390193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.543877659356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067914469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.543877722562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.543877763599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.543877833175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.543877836395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.543877836504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.543877836526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-514.543877837</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.122650423245e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.502849451569e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.248366015330e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=50194007.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79082 IEndB=       79082 NGot=   939524096 MDV=   890731630</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   890731630 LenY=   890711589</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=   9870 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">-3.37488029e-01 4.25527550e-01 -1.03063583e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018555353 -0.043092585 0.041472257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014811846 -0.001403422 -0.006282690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024183650 0.000108585 0.002384218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008665866 0.002980812 0.000646746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003730357 0.007173701 0.012408070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000985276 0.004258639 -0.005185426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003776821 -0.004935101 -0.006945151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006345383 0.005222545 0.004947555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004157015 -0.007215400 -0.000402560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007475879 -0.001485409 -0.000880807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018131137 0.038626106 -0.040191961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004318444 -0.001345829 0.008512950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000550881 -0.003105078 0.001376350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001643004 -0.000929769 -0.001323357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000492812 0.001388378 0.000096278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000071300 0.002536424 0.002376753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001224510 0.000816931 0.000565723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000784588 -0.000431917 -0.002155180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000029400 0.001866132 -0.001677326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000402504 -0.001153255 -0.000168405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001818266 -0.000085711 -0.000468841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001516279 -0.000239628 0.001618945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001610024 0.001074938 -0.004310436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001245076 -0.006592371 -0.004658271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002125838 -0.005314520 0.005820444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001276713 0.011276805 -0.007575876</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.043092585</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010952209</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">-514.553255601028</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.553268861296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013260268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.553268547516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000313780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.553268994389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000446873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.553269018775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.553269023253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.553269023438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.553269023464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.553269023466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-514.553269023</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">5.119868969964e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.498222849615e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.226991846290e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=50194007.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79082 IEndB=       79082 NGot=   939524096 MDV=   890731630</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   890731630 LenY=   890711589</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=   9870 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="140">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="140">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="140">-18.724456 -14.037386 -14.017630 -14.010161 -10.022937 -9.917384 -9.885697 -9.884318 -9.882457 -9.882375 -9.874365 -0.957105 -0.884334 -0.828089 -0.757398 -0.715695 -0.658460 -0.640669 -0.559488 -0.538468 -0.534444 -0.509668 -0.488733 -0.476651 -0.442321 -0.427079 -0.392078 -0.381722 -0.377096 -0.360352 -0.348494 -0.342107 -0.325450 -0.321530 -0.293408 -0.290158 -0.269924 -0.263714 -0.255076 -0.228439 -0.223971 -0.209899 -0.174623 0.006003 0.041286 0.079374 0.093355 0.101517 0.105528 0.110691 0.115690 0.123708 0.129505 0.145114 0.148886 0.164201 0.174182 0.183067 0.188210 0.197190 0.201698 0.207751 0.211213 0.218451 0.222293 0.234589 0.237524 0.256055 0.266661 0.295840 0.305974 0.314275 0.322356 0.328740 0.344067 0.354037 0.362257 0.374463 0.381156 0.390694 0.399070 0.429305 0.431597 0.459005 0.462677 0.478124 0.481527 0.489364 0.502929 0.504739 0.513291 0.533433 0.580012 0.615078 0.649960 0.664383 0.712440 0.720080 0.724397 0.758326 0.806615 0.820370 0.840038 0.857470 0.866924 0.888045 0.916301 0.951812 0.969977 0.989074 0.995879 1.009897 1.048986 1.053248 1.084199 1.119159 1.123186 1.159571 1.176650 1.192708 1.206592 1.216092 1.284591 1.327098 1.386273 1.429734 1.476143 1.624080 1.690747 22.359851 22.478550 22.602705 22.611719 22.673441 22.680314 22.698402 31.424821 31.470441 31.529092 41.561121</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="140">29.118143 22.047411 22.046725 22.049229 15.961002 15.959485 15.958592 15.957373 15.959198 15.957806 15.957271 2.273387 2.203233 2.080499 1.582443 1.634994 1.402945 1.586090 1.747077 1.373900 1.413454 1.487203 1.167335 1.506734 1.474561 1.199873 1.152149 1.031587 1.019167 1.365603 2.276144 1.374605 1.340005 1.182405 1.184937 1.126117 1.202053 1.270793 1.338418 1.746762 2.062860 2.334356 1.879525 2.242219 1.524121 1.611807 1.354510 1.316675 1.376512 1.046465 1.004963 1.152850 1.336546 1.022159 1.546612 1.514138 1.523003 1.688644 1.399700 1.423787 1.574232 1.663143 1.337721 1.197818 1.217803 1.416294 1.128765 1.330253 1.403150 1.321440 1.632388 1.661006 1.596633 1.746062 1.522295 1.571227 1.726709 1.504196 1.637698 1.676216 1.747976 2.216270 1.864131 2.972451 2.715569 2.364141 2.277830 2.321007 2.742826 2.620801 2.364244 2.244368 2.136491 2.014683 2.022295 1.752414 2.180131 1.715836 2.077029 2.422631 2.770840 2.590946 2.672799 3.053291 2.658878 2.833496 3.124410 3.098438 3.103545 2.997360 2.989456 3.002959 2.820139 2.852058 2.699041 2.628715 2.626915 2.700706 2.814872 2.680796 2.736345 3.018238 2.834894 3.004154 3.269725 3.202352 3.131500 3.717850 5.097304 57.397650 57.421129 57.412942 57.412862 57.360664 57.387819 57.387831 80.079259 80.078326 80.058814 105.846187</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.119868969964D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1118.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-21T12:01:40.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
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                           <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">2   N  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">3   N  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">4   N  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">5   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">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">9   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">10  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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  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">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="140">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="140">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="140">1.13251 0.85922 0.97006 0.85709 1.16557 1.17272 1.04570 0.42794 0.39043 0.28810 1.15951 0.83075 0.84749 0.80564 0.87198 1.21546 0.89890 0.09738 0.46463 0.10215 1.15918 0.83121 0.82667 0.70004 1.04992 0.97996 1.05474 0.29689 0.19189 0.29694 1.15908 0.83139 0.81945 0.71931 1.08592 1.06959 0.99674 0.37927 0.35537 0.22340 1.17443 0.81408 0.73577 0.53889 0.76833 0.88817 0.91126 -0.02436 0.08496 0.16691 1.17429 0.81420 0.72269 0.62957 0.86290 0.91300 0.88348 0.08673 0.19091 0.15211 1.17429 0.81422 0.72371 0.62101 0.87007 0.86882 0.92253 0.08018 0.10720 0.21069 1.17431 0.81427 0.72292 0.62487 0.86334 0.87332 0.91462 0.10344 0.10395 0.19825 1.17431 0.81425 0.72207 0.63050 0.85694 0.90834 0.88622 0.07497 0.17347 0.15913 1.17431 0.81428 0.72363 0.62242 0.90049 0.85888 0.89184 0.15714 0.08047 0.16355 1.17453 0.81452 0.79759 0.12985 0.80868 0.83195 0.84098 0.13165 0.12182 0.08174 0.51821 0.27490 0.51227 0.30092 0.51335 0.26702 0.51492 0.27604 0.51074 0.28215 0.51512 0.28667 0.51344 0.29503 0.51337 0.30105 0.51457 0.28610 0.51525 0.28803 0.51313 0.29525 0.49570 0.21949 0.49642 0.19993 0.48773 0.17394 0.49343 0.20075</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O N N N C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.309349 -0.293885 -0.387442 -0.639516 -0.058437 -0.429878 -0.392740 -0.393288 -0.400201 -0.387022 0.266684 0.206892 0.186806 0.219623 0.209040 0.207109 0.198210 0.191527 0.185576 0.199326 0.196730 0.191619 0.284815 0.303650 0.338325 0.305825</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">-3.00909636e-01 3.28432116e-01 -1.28482070e+00</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">-0.7648 0.8348 -3.2657</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4564</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-58.4054 -70.5113 -61.4452</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.7260 12.0842 2.6715</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.0486 -7.0573 2.0088 0.7260 12.0842 2.6715</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-68.6917 -7.7065 14.1312 -12.8358 -12.5086 -31.3308 -28.4392 1.8487 -0.1879 -10.8888</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2069.6307 -553.1990 -277.8587 -107.0649 -42.0390 -169.5486 -62.0629 -120.0873 -68.8080 -416.3638 -350.6304 -139.6256 18.4293 -27.4602 -57.4722</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.622E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.168E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.7534849,-5.2469479,1.493463,0.5397311,8.984321,1.9862305</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H15N3O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3009096 0.3284321 -1.2848207</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.23831817"
                        y3="-1.3894995"
                        z3="0.57008031">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000009964 -0.000009514 -0.000002692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000000636 0.000014297 0.000021100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000016675 -0.000036833 0.000003151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000009816 0.000006563 0.000001435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000002948 0.000032366 0.000017807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000000563 -0.000034710 -0.000012950</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000018150 0.000007567 -0.000021388</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000010321 -0.000006355 0.000004551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000009522 0.000009225 -0.000006020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000626 -0.000003479 -0.000009729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000006163 0.000023320 -0.000020986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000007614 0.000004725 0.000005845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000007401 0.000001793 0.000006381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001418 -0.000001806 0.000025483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000009226 0.000002587 -0.000003261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000219 -0.000006636 -0.000003872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000008495 -0.000005226 0.000003302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000828 0.000004062 0.000009838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000169 0.000005343 -0.000004889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000213 0.000005830 -0.000019890</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002800 0.000004276 -0.000004885</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000007423 -0.000004437 -0.000010185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002037 -0.000021020 0.000003187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000007742 0.000009012 0.000013965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000002668 0.000001443 -0.000004964</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000004157 -0.000002395 0.000009667</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.91757973"
                        y3="1.04912784"
                        z3="0.07564008"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.84635174"
                        y3="0.45028053"
                        z3="-0.83214426"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.44750878"
                        y3="-1.17255332"
                        z3="-1.42406151"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.52132644"
                        y3="0.76525272"
                        z3="-0.24157152"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.37768712"
                        y3="1.52484408"
                        z3="0.79714291"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.90594288"
                        y3="-0.73646602"
                        z3="-0.28400326"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.89002611"
                        y3="1.34305499"
                        z3="0.52277057"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.41655428"
                        y3="-0.91125898"
                        z3="-0.57604925"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.28031117"
                        y3="-0.15327094"
                        z3="0.46045056"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.49176993"
                        y3="-0.75254116"
                        z3="-0.49867567"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.71303026"
                        y3="1.20472214"
                        z3="-1.24220532"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.14375153"
                        y3="1.13359854"
                        z3="1.81072998"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.09943546"
                        y3="2.59526347"
                        z3="0.78765638"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.30146183"
                        y3="-1.2556572"
                        z3="-1.05135101"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.64989245"
                        y3="-1.20044177"
                        z3="0.68926412"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.47775194"
                        y3="1.86248238"
                        z3="1.30426849"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.14577021"
                        y3="1.82651347"
                        z3="-0.44309115"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.64271237"
                        y3="-0.52238229"
                        z3="-1.59156386"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.67798408"
                        y3="-1.98715843"
                        z3="-0.58141031"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.35547509"
                        y3="-0.25718621"
                        z3="0.21566118"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.13186742"
                        y3="-0.61119833"
                        z3="1.46035558"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.15014978"
                        y3="0.71448634"
                        z3="1.02797486"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.3089425"
                        y3="1.11639041"
                        z3="-1.45384632"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.9720044"
                        y3="-2.01286562"
                        z3="-1.1950553"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.52895362"
                        y3="-0.77503515"
                        z3="-2.35746827"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">142.0944</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H15N3O/c8-7(11)10-9-6-4-2-1-3-5-6/h6,9-10H,1-5,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,6,7,5,11,4,2,3,1/E:(2,3)(4,5)/CRV:7.3,11.1/rA:26O1NNNCCCCCCC3HHHHHHHHHHHHHHH/rB:;s2;;s2;s5;s5;s6;s7;s8s9;s1s3s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s3;s4;s4;/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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000243030</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H15N3O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.23832"
                        y3="-1.3895"
                        z3="0.57008"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.91758"
                        y3="1.04913"
                        z3="0.07564"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.84635"
                        y3="0.45028"
                        z3="-0.83214"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.44751"
                        y3="-1.17255"
                        z3="-1.42406"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.52133"
                        y3="0.76525"
                        z3="-0.24157"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.37769"
                        y3="1.52484"
                        z3="0.79714"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.90594"
                        y3="-0.73647"
                        z3="-0.2840"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.89003"
                        y3="1.34306"
                        z3="0.52277"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.41655"
                        y3="-0.91126"
                        z3="-0.57605"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.28031"
                        y3="-0.15327"
                        z3="0.46045"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.49177"
                        y3="-0.75254"
                        z3="-0.49868"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.71303"
                        y3="1.20472"
                        z3="-1.24221"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.14375"
                        y3="1.1336"
                        z3="1.81073"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.09943"
                        y3="2.59526"
                        z3="0.78766"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.30146"
                        y3="-1.25566"
                        z3="-1.05135"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.64989"
                        y3="-1.20044"
                        z3="0.68926"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.47775"
                        y3="1.86248"
                        z3="1.30427"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.14577"
                        y3="1.82651"
                        z3="-0.44309"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.64271"
                        y3="-0.52238"
                        z3="-1.59156"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.67798"
                        y3="-1.98716"
                        z3="-0.58141"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.35548"
                        y3="-0.25719"
                        z3="0.21566"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.13187"
                        y3="-0.6112"
                        z3="1.46036"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.15015"
                        y3="0.71449"
                        z3="1.02798"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.30894"
                        y3="1.11639"
                        z3="-1.45385"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.9720"
                        y3="-2.01287"
                        z3="-1.19505"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.52895"
                        y3="-0.77504"
                        z3="-2.35747"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
               </bondArray>
               <formula concise="C7H15N3O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">142.0944</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/C7H15N3O/c8-7(11)10-9-6-4-2-1-3-5-6/h6,9-10H,1-5,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,6,7,5,11,4,2,3,1/E:(2,3)(4,5)/CRV:7.3,11.1/rA:26O1NNNCCCCCCC3HHHHHHHHHHHHHHH/rB:;s2;;s2;s5;s5;s6;s7;s8s9;s1s3s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s3;s4;s4;/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-28118.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=000243030-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">000243030</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="26">0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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">0.000143 0.000051 0.017362 0.005536</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.915200e-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">648.9835158638</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">324</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">43</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.238318"
                                 y3="-1.389499"
                                 z3="0.57008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.91758"
                                 y3="1.049128"
                                 z3="0.07564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.846352"
                                 y3="0.450281"
                                 z3="-0.832144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.447509"
                                 y3="-1.172553"
                                 z3="-1.424062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.521326"
                                 y3="0.765253"
                                 z3="-0.241572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.377687"
                                 y3="1.524844"
                                 z3="0.797143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.905943"
                                 y3="-0.736466"
                                 z3="-0.284003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.890026"
                                 y3="1.343055"
                                 z3="0.522771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.416554"
                                 y3="-0.911259"
                                 z3="-0.576049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.280311"
                                 y3="-0.153271"
                                 z3="0.460451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.49177"
                                 y3="-0.752541"
                                 z3="-0.498676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.71303"
                                 y3="1.204722"
                                 z3="-1.242205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.143752"
                                 y3="1.133599"
                                 z3="1.81073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.099435"
                                 y3="2.595263"
                                 z3="0.787656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.301462"
                                 y3="-1.255657"
                                 z3="-1.051351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.649892"
                                 y3="-1.200442"
                                 z3="0.689264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.477752"
                                 y3="1.862482"
                                 z3="1.304268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.14577"
                                 y3="1.826513"
                                 z3="-0.443091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.642712"
                                 y3="-0.522382"
                                 z3="-1.591564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.677984"
                                 y3="-1.987158"
                                 z3="-0.58141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.355475"
                                 y3="-0.257186"
                                 z3="0.215661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.131867"
                                 y3="-0.611198"
                                 z3="1.460356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.15015"
                                 y3="0.714486"
                                 z3="1.027975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.308943"
                                 y3="1.11639"
                                 z3="-1.453846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.972004"
                                 y3="-2.012866"
                                 z3="-1.195055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.528954"
                                 y3="-0.775035"
                                 z3="-2.357468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                        </bondArray>
                        <formula concise="C7H15N3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.0944</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H15N3O/c8-7(11)10-9-6-4-2-1-3-5-6/h6,9-10H,1-5,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,6,7,5,11,4,2,3,1/E:(2,3)(4,5)/CRV:7.3,11.1/rA:26O1NNNCCCCCCC3HHHHHHHHHHHHHHH/rB:;s2;;s2;s5;s5;s6;s7;s8s9;s1s3s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.817041 0.000000 2.346201 1.430142 0.000000 2.342181 3.685853 2.355347 0.000000 3.594074 1.500553 2.460464 4.572201 0.000000 4.649779 2.452575 3.768778 5.957535 1.545724 0.000000 3.322994 2.577387 3.046958 4.521333 1.550771 2.550479 0.000000 5.811110 3.845021 5.006607 7.091036 2.555155 1.547739 2.985277 0.000000 4.817692 3.922278 4.482381 5.930821 2.552343 2.983203 1.548480 2.552158 0.000000 5.656460 4.383621 5.321443 7.060729 2.991408 2.559181 2.555768 1.547643 1.547564 0.000000 1.269722 2.460472 1.405185 1.395058 3.383570 4.673150 3.404526 5.865032 4.911499 5.881834 0.000000 4.327218 2.102335 2.699587 4.795268 1.109572 2.168683 2.173379 2.805991 2.796986 3.366618 3.828114 0.000000 4.398140 2.695693 4.048756 6.071400 2.176014 1.111376 2.818085 2.179950 3.390897 2.836225 4.701904 3.083990 0.000000 5.202525 2.639290 3.987776 6.305778 2.177718 1.106034 3.505183 2.201001 3.986250 3.523879 5.075352 2.490632 1.784687 0.000000 3.016195 2.840459 2.751614 3.768369 2.188186 3.508044 1.106246 3.991469 2.195025 3.517718 2.891491 2.501855 3.822238 4.341462 0.000000 2.896844 2.809638 3.357202 4.610382 2.178748 2.822854 1.108190 3.393420 2.192199 2.840427 3.388489 3.085348 2.636158 3.823499 1.776005 0.000000 6.617240 4.635732 5.908016 8.038312 3.511978 2.186652 3.986394 1.107233 3.515021 2.194145 6.761963 3.815870 2.497064 2.541702 5.035926 4.213849 0.000000 6.352767 4.169439 5.192943 7.309448 2.838061 2.180666 3.407491 1.109967 2.836341 2.180375 6.199715 2.635039 3.093205 2.508625 4.237905 4.083392 1.778980 0.000000 5.408239 4.233780 4.655587 6.127118 2.825024 3.390773 2.184471 2.830447 1.110695 2.180262 5.254549 2.613161 4.069983 4.214511 2.512165 3.103751 3.843268 2.662586 0.000000 5.084599 4.751718 5.145250 6.236610 3.513179 3.990656 2.189249 3.514896 1.107219 2.193493 5.315777 3.806021 4.220821 5.036342 2.530572 2.519264 4.360635 3.844742 1.779670 0.000000 6.699690 5.434259 6.329381 8.025780 3.994389 3.518661 3.518330 2.191490 2.194090 1.107564 6.902204 4.186879 3.846257 4.366399 4.363174 3.852970 2.539381 2.497827 2.503986 2.538129 0.000000 5.498839 4.590440 5.582558 7.205774 3.406773 2.842477 2.830763 2.180976 2.179141 1.109749 5.956767 4.056128 2.668273 3.855476 3.838645 2.664956 2.502617 3.092853 3.092148 2.503614 1.780957 0.000000 2.412578 1.035865 2.003633 3.853733 2.099562 2.664568 2.837969 4.119873 4.235247 4.550173 2.506547 2.977497 2.459745 2.942058 3.211267 2.649873 4.776161 4.674994 4.772591 4.954151 5.649417 4.503339 0.000000 3.221916 2.068754 1.021863 2.556654 3.098924 4.338782 3.890643 5.566657 5.216532 6.042875 2.106817 3.030663 4.751721 4.339175 3.550046 4.326122 6.453657 5.592834 5.217607 5.938232 7.006314 6.409333 2.768350 0.000000 2.551461 4.507769 3.273713 1.016693 5.368155 6.715909 5.123825 7.829469 6.512325 7.667781 2.065056 5.683717 6.716096 7.133407 4.342410 5.056937 8.761495 8.122130 6.792145 6.678290 8.626670 7.712384 4.510340 3.553166 0.000000 3.257890 4.008349 2.580535 1.017792 4.822268 6.270258 4.895820 7.347475 6.208146 7.395495 2.128700 4.812242 6.546063 6.532434 4.075417 5.189056 8.334191 7.415176 6.224139 6.568843 8.309836 7.679138 4.397568 2.425376 1.754914 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H15N3O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.367836"
                                 y3="0.554203"
                                 z3="1.322539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.657842"
                                 y3="-1.289809"
                                 z3="0.053184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.844546"
                                 y3="-0.763479"
                                 z3="-0.546831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.842501"
                                 y3="0.482805"
                                 z3="-0.495723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.601592"
                                 y3="-0.582433"
                                 z3="-0.353148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.777914"
                                 y3="-1.307666"
                                 z3="0.339359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.633756"
                                 y3="0.938183"
                                 z3="-0.050521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.137892"
                                 y3="-0.68695"
                                 z3="-0.061475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.990392"
                                 y3="1.555805"
                                 z3="-0.469891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.17305"
                                 y3="0.834474"
                                 z3="0.220005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.665898"
                                 y3="0.127681"
                                 z3="0.164337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.699418"
                                 y3="-0.723948"
                                 z3="-1.449301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.652523"
                                 y3="-1.22524"
                                 z3="1.440558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.743826"
                                 y3="-2.383773"
                                 z3="0.086095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.199075"
                                 y3="1.441726"
                                 z3="-0.576464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.463899"
                                 y3="1.092291"
                                 z3="1.033676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.957289"
                                 y3="-1.198169"
                                 z3="0.480012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.313069"
                                 y3="-0.861107"
                                 z3="-1.143607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.107459"
                                 y3="1.474036"
                                 z3="-1.571368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.004452"
                                 y3="2.636044"
                                 z3="-0.227362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.136387"
                                 y3="1.2630"
                                 z3="-0.119176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.112519"
                                 y3="1.004629"
                                 z3="1.314959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.780682"
                                 y3="-1.246644"
                                 z3="1.080833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.25532"
                                 y3="-1.370587"
                                 z3="-1.258792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.487581"
                                 y3="1.087349"
                                 z3="0.006336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.003463"
                                 y3="0.295583"
                                 z3="-1.483114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                        </bondArray>
                        <formula concise="C7H15N3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.0944</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H15N3O/c8-7(11)10-9-6-4-2-1-3-5-6/h6,9-10H,1-5,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,6,7,5,11,4,2,3,1/E:(2,3)(4,5)/CRV:7.3,11.1/rA:26O1NNNCCCCCCC3HHHHHHHHHHHHHHH/rB:;s2;;s2;s5;s5;s6;s7;s8s9;s1s3s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.4489404 0.5388536 0.4919446</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= 4656 NPrTT= 23281 LenC2= 4407 LenP2D= 15340.</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= 140 RedAO= T EigKep= 2.03D-03 NBF= 140</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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= 139 139 139 139 139 MxSgAt= 26 MxSgA2= 26.</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">-514.249786981549</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.146078054151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.103708927398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.443232628882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.297154574731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.465647081186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022414452305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.530040534988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064393453801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.551818677672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021778142685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.553098640085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001279962412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.553137230278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038590194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.553143227197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005996919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.553306195024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000162967827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.553306096445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000098580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.553306340800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000244355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.553306390041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.553306401594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.553306402006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.553306402035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-514.553306402048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-514.553306402</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.119867648699e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.498222845322e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.226992581859e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=50194243.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79318 IEndB=       79318 NGot=   939524096 MDV=   890731394</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   890731394 LenY=   890711353</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=   9870 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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 939523692 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=50122542.</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= 9870 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 5.15D-15 1.23D-09 XBig12= 1.03D+02 4.33D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 5.15D-15 1.23D-09 XBig12= 1.11D+01 7.84D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 5.15D-15 1.23D-09 XBig12= 3.21D-02 2.11D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 5.15D-15 1.23D-09 XBig12= 1.25D-05 4.79D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">38 vectors produced by pass 4 Test12= 5.15D-15 1.23D-09 XBig12= 8.58D-10 4.73D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.15D-15 1.23D-09 XBig12= 1.26D-13 5.10D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 353 with 81 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 97.90 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">121.386 6.232 86.523 -4.970 3.056 85.791</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">164.375 12.011 136.540 -10.212 15.344 167.846</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">PT907.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-21T12:05:35.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="43">-18.72444 -14.03738 -14.01762 -14.01016 -10.02293 -9.91739 -9.88570 -9.88432 -9.88246 -9.88238 -9.87437 -0.95710 -0.88433 -0.82809 -0.75740 -0.71570 -0.65846 -0.64067 -0.55949 -0.53847 -0.53444 -0.50967 -0.48873 -0.47665 -0.44232 -0.42709 -0.39208 -0.38172 -0.37709 -0.36035 -0.34849 -0.34210 -0.32545 -0.32153 -0.29341 -0.29016 -0.26992 -0.26372 -0.25508 -0.22844 -0.22397 -0.20989 -0.17462</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="97">0.00600 0.04129 0.07937 0.09336 0.10151 0.10553 0.11069 0.11568 0.12370 0.12950 0.14509 0.14888 0.16420 0.17418 0.18307 0.18821 0.19719 0.20170 0.20775 0.21121 0.21845 0.22229 0.23459 0.23753 0.25606 0.26667 0.29584 0.30596 0.31428 0.32235 0.32873 0.34408 0.35404 0.36225 0.37443 0.38115 0.39068 0.39906 0.42932 0.43156 0.45900 0.46268 0.47813 0.48154 0.48936 0.50293 0.50473 0.51328 0.53344 0.58002 0.61508 0.64998 0.66438 0.71240 0.72006 0.72441 0.75833 0.80662 0.82037 0.84005 0.85744 0.86692 0.88805 0.91630 0.95181 0.96998 0.98908 0.99588 1.00989 1.04898 1.05325 1.08419 1.11915 1.12318 1.15957 1.17664 1.19270 1.20660 1.21608 1.28458 1.32708 1.38627 1.42972 1.47614 1.62406 1.69073 22.35985 22.47854 22.60270 22.61171 22.67343 22.68031 22.69839 31.42483 31.47045 31.52909 41.56113</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">O N N N C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.309349 -0.293884 -0.387360 -0.639499 -0.058741 -0.430011 -0.392642 -0.393145 -0.400334 -0.387037 0.266648 0.206993 0.186873 0.219645 0.209045 0.207138 0.198205 0.191522 0.185634 0.199340 0.196715 0.191621 0.284836 0.303650 0.338317 0.305818</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">O N N N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.309349 -0.009048 -0.083710 0.004637 0.148252 -0.023493 0.023541 -0.003417 -0.015360 0.001299 0.266648</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">4.50402242e-01 -1.00497178e-01 -1.27918067e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.21385900e+02 6.23180081e+00 8.65228517e+01 -4.96985364e+00 3.05619791e+00 8.57911042e+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">-22.6416 -0.0007 -0.0006 -0.0004 0.8137 15.4800 40.0917 73.4163 77.4310</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="72">39.7389 73.3737 77.2962 142.0094 207.8996 220.3177 254.9426 301.9752 318.6378 340.1033 420.0284 431.4349 445.0191 466.3082 492.3893 511.9366 552.5197 668.1291 682.9513 714.9471 780.6542 796.4154 842.1139 879.1560 892.6895 919.4149 937.3811 960.7566 1035.3450 1044.3126 1049.0091 1075.2859 1087.2717 1111.1933 1145.9821 1171.4584 1191.2667 1246.1185 1252.6523 1256.0598 1291.4996 1305.3208 1321.1978 1331.8882 1337.7966 1338.6071 1341.4544 1358.2798 1439.7679 1456.0823 1461.8298 1463.4405 1468.8441 1476.4455 1496.5553 1594.9713 1646.2985 2956.2616 2960.4556 2966.4176 2967.1480 2975.2764 2985.9563 3026.9365 3027.5317 3036.8189 3042.7875 3052.8109 3367.2359 3525.1092 3542.2729 3697.1131</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">3.5872 4.0266 5.3139 2.9645 2.2445 2.7080 3.1184 2.9954 1.7373 1.3380 2.3265 2.7213 2.0070 1.2634 1.2386 2.3682 2.7898 4.8373 2.2399 3.7531 1.4793 2.1189 2.0146 1.8860 1.4497 1.9852 2.8625 2.0539 2.1540 1.7692 1.1098 1.4051 2.7786 2.5087 3.1400 3.0713 1.5886 1.3115 1.3294 1.3183 1.2524 1.3030 1.7256 1.3731 1.4886 1.5027 1.4657 1.4807 1.9224 1.1003 1.0909 1.0901 1.0825 1.0963 1.1728 1.3324 3.5087 1.0673 1.0638 1.0623 1.0633 1.0782 1.0648 1.0958 1.0972 1.1000 1.0998 1.1022 1.0730 1.0762 1.0469 1.1040</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0033 0.0128 0.0187 0.0352 0.0572 0.0774 0.1194 0.1609 0.1039 0.0912 0.2418 0.2984 0.2342 0.1619 0.1769 0.3657 0.5018 1.2722 0.6155 1.1303 0.5312 0.7918 0.8417 0.8589 0.6807 0.9887 1.4819 1.1170 1.3604 1.1368 0.7195 0.9572 1.9353 1.8251 2.4296 2.4833 1.3283 1.1999 1.2291 1.2254 1.2307 1.3081 1.7748 1.4351 1.5697 1.5865 1.5540 1.6095 2.3479 1.3745 1.3735 1.3755 1.3761 1.4080 1.5476 1.9970 5.6029 5.4958 5.4931 5.5076 5.5157 5.6233 5.5936 5.9157 5.9252 5.9770 5.9991 6.0524 7.1677 7.8792 7.7398 8.8910</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">2.6362 5.3330 9.6386 5.3397 2.2214 0.6639 20.6098 5.7729 10.8507 36.0835 24.7279 9.7489 22.7259 344.8175 19.6730 10.8273 16.7562 15.6253 31.9704 81.5264 1.5328 14.6493 4.5430 8.4995 13.4966 1.6733 9.1213 8.7909 4.8768 0.7080 0.4565 1.9765 5.3849 0.2114 4.7570 4.6751 0.8145 1.1609 4.1427 4.6634 6.4841 9.1543 133.7744 2.9622 2.0449 4.8671 2.8090 6.2679 249.9960 21.9618 3.9992 10.7365 24.9603 2.1456 21.2869 90.5458 251.6352 29.7623 20.7754 32.9208 34.9045 27.3575 36.2310 73.7174 70.3004 36.9729 41.1019 84.8733 3.0277 22.6698 31.1869 36.3163</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="26">8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     </list>
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                             dataType="xsd:double"
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                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99996 -0.00127 -0.00936 0.00106 0.99975 -0.02243 0.00938 0.02241 0.9997</matrix>
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
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                             units="nonsi:hartree">0.188541</scalar>
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                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-514.327091</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-514.315480</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-514.314536</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-514.364766</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.065</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.rot">30.583</scalar>
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                     <list cmlx:templateRef="vib">
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                        <scalar dataType="xsd:double" dictRef="cc:s.vob">34.069</scalar>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.696</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.705</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.638</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
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               <property>
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                             dataType="xsd:string"
                             dictRef="g:irspectrum">000243030</scalar>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4565</scalar>
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               <property dictRef="cc:occupiedorbs">
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">142.0944</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H15N3O/c8-7(11)10-9-6-4-2-1-3-5-6/h6,9-10H,1-5,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,6,7,5,11,4,2,3,1/E:(2,3)(4,5)/CRV:7.3,11.1/rA:26O1NNNCCCCCCC3HHHHHHHHHHHHHHH/rB:;s2;;s2;s5;s5;s6;s7;s8s9;s1s3s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
