<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000002234</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,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="-2.0360"
                        y3="-1.6584"
                        z3="0.1110"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.9101"
                        y3="0.8728"
                        z3="-1.6462"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.9649"
                        y3="-0.2175"
                        z3="-0.0049"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.9027"
                        y3="-0.5941"
                        z3="0.9169"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.8120"
                        y3="-1.2455"
                        z3="-0.9553"/>
                  <atom elementType="N" id="a6" x3="4.2054" y3="0.5572" z3="0.3830"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.7700"
                        y3="0.8868"
                        z3="-0.3818"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.0654"
                        y3="0.7342"
                        z3="0.9755"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.2975"
                        y3="0.7206"
                        z3="-0.3284"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.4514"
                        y3="0.8500"
                        z3="0.8551"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.7029"
                        y3="-0.6341"
                        z3="0.2377"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.2508"
                        y3="-0.2720"
                        z3="-0.1627"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.5302"
                        y3="1.8764"
                        z3="-0.7928"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.3606"
                        y3="0.1517"
                        z3="-1.0870"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.3069"
                        y3="-0.2346"
                        z3="1.4260"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.4320"
                        y3="1.5073"
                        z3="1.6611"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.6948"
                        y3="1.5063"
                        z3="0.3268"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.7074"
                        y3="1.8328"
                        z3="0.4411"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.8831"
                        y3="0.7720"
                        z3="1.8602"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.6539"
                        y3="1.7773"
                        z3="-2.0401"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.9252"
                        y3="0.8807"
                        z3="-1.5528"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.2862"
                        y3="-1.4299"
                        z3="1.3456"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.4491"
                        y3="0.2562"
                        z3="1.0093"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.2352"
                        y3="-1.9331"
                        z3="-1.4277"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.8151"
                        y3="-1.3050"
                        z3="-1.0920"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.1911"
                        y3="0.4182"
                        z3="0.1882"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.9655"
                        y3="1.3315"
                        z3="0.9916"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
               </bondArray>
               <formula concise="C 6 H 15 N 5 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">158.09709999999995</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/C6H15N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4H,1-3,7-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,10,9,11,12,2,4,5,6,3,1/E:(9,10)/CRV:5.3,6.3,11.2,12.1/rA:27O1NN2NNNCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s7;s3s8;s1s4s9;s3s5s6;s7;s7;s8;s8;s9;s10;s10;s2;s2;s4;s4;s5;s5;s6;s6;/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-2212.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=000002234.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000002234</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 14 14 14 14 14 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="27">15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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="27">0 2 2 2 2 2 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="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 7 8 8 8 9 9 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">11 9 20 21 10 12 11 22 23 12 24 25 12 26 27 8 9 13 14 10 15 16 11 17 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.2288 1.4612 1.0193 1.0194 1.4638 1.2967 1.3793 1.0146 1.0149 1.3751 1.0142 1.0141 1.3772 1.0143 1.0137 1.5369 1.5374 1.0981 1.0979 1.526 1.0954 1.0964 1.5232 1.0975 1.0967 1.0967</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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">9 9 20 10 11 11 22 12 12 24 12 12 26 8 8 8 9 9 13 7 7 7 10 10 15 2 2 2 7 7 11 3 3 3 8 8 18 1 1 4 3 3 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">2 2 2 3 4 4 4 5 5 5 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 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">20 21 21 12 22 23 23 24 25 25 26 27 27 9 13 14 13 14 14 10 15 16 15 16 16 7 11 17 11 17 17 8 18 19 18 19 19 4 9 9 5 6 6</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">109.6081 109.6122 106.1899 116.7446 120.8619 122.5087 116.6274 121.0866 121.5283 117.3851 120.9962 122.2617 116.7419 114.4618 108.6583 109.259 109.1109 108.6886 106.3543 112.2401 110.4847 109.2044 108.5852 109.1584 107.0224 111.9597 108.4361 108.1846 111.931 107.6388 108.5721 109.8583 110.4773 110.3948 109.2569 108.2746 108.5309 123.1641 123.9592 112.8764 120.3063 127.8691 111.8245</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">20 20 20 21 21 21 12 12 12 10 10 22 22 23 23 24 24 25 25 26 26 27 27 9 9 9 13 13 13 14 14 14 8 8 8 13 13 13 14 14 14 7 7 7 15 15 15 16 16 16 2 2 7 7 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">9 9 9 9 9 9 10 10 10 12 12 11 11 11 11 12 12 12 12 12 12 12 12 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 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="56">7 11 17 7 11 17 8 18 19 5 6 1 9 1 9 3 6 3 6 3 5 3 5 10 15 16 10 15 16 10 15 16 2 11 17 2 11 17 2 11 17 3 18 19 3 18 19 3 18 19 1 4 1 4 1 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">-56.3136 179.7063 62.1332 -172.491 63.5289 -54.0442 -177.7346 61.6561 -58.3956 179.9972 0.0022 -0.045 -179.8418 -179.5102 0.693 0.0296 -179.9746 179.9653 -0.0389 179.9862 -0.0091 -0.1725 179.8322 177.5941 56.2393 -61.2155 -60.1806 178.4647 61.0099 55.4644 -65.8903 176.6549 -179.8621 -57.8614 61.3677 58.1593 -179.84 -60.6109 -57.422 64.5786 -176.1923 -61.5907 59.7531 177.7808 60.847 -177.8091 -59.7814 177.1924 -61.4637 56.564 93.2576 -86.9475 -30.7397 149.0552 -149.4172 30.3777</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">135</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 5253 NPrTT= 26403 LenC2= 4802 LenP2D= 16195.</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= 150 RedAO= T EigKep= 2.83D-03 NBF= 150</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150</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 23 out of a maximum of 135</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="75">0.00233 0.00259 0.00310 0.00401 0.00429 0.00680 0.01543 0.01761 0.01929 0.02044 0.02252 0.02535 0.02582 0.03078 0.03205 0.03449 0.03677 0.03825 0.04755 0.04817 0.04904 0.05175 0.05898 0.06074 0.06270 0.08145 0.08716 0.10995 0.12032 0.12548 0.13414 0.13687 0.14776 0.15917 0.15961 0.16004 0.16034 0.16061 0.16152 0.17902 0.19137 0.21552 0.21999 0.22964 0.24500 0.24904 0.25021 0.25545 0.25951 0.28807 0.29142 0.29823 0.30118 0.33290 0.33610 0.33931 0.34037 0.34096 0.34209 0.34744 0.37470 0.38883 0.44280 0.44962 0.45184 0.45210 0.45266 0.45371 0.45552 0.46940 0.49192 0.50203 0.51217 0.68726 0.85093</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.69148786D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00183837 0.00000188 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000114 0.00000006 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="125">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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="125">2.39556 2.79360 1.94672 1.94422 2.79066 2.47878 2.62010 1.92851 1.92467 2.65612 1.92635 1.92663 2.65713 1.92269 1.91921 2.91446 2.93118 2.09275 2.09094 2.91900 2.09049 2.10074 2.93830 2.09669 2.11095 2.11156 1.92128 1.96186 1.90935 2.08414 2.07670 2.12414 2.08007 1.99429 2.07947 2.04794 2.10230 2.08125 2.06326 2.00877 1.91726 1.89183 1.85586 1.91306 1.87256 1.94744 1.92704 1.92023 1.88530 1.89960 1.88263 1.90433 1.94763 1.88192 1.92578 1.89621 1.90680 1.90604 1.94441 1.95569 1.88723 1.90337 1.86534 2.12775 2.12755 2.02784 2.08895 2.21574 1.97832 1.13675 -0.99586 -3.08995 -3.01324 1.13733 -0.95676 -2.95657 1.24313 -0.84576 2.98572 -0.13418 0.04519 -3.10612 3.11362 -0.03770 -0.04033 3.08238 2.50622 -0.65425 2.72294 -0.39813 -0.12714 3.03497 -3.10787 1.07846 -0.99756 -1.01437 -3.11123 1.09593 1.02660 -1.07025 3.13691 3.01372 -1.12375 0.96625 0.88671 3.03243 -1.16076 -1.13210 1.01362 3.10361 -1.09666 1.02188 3.04413 1.02457 -3.14008 -1.11783 3.06423 -1.10042 0.92183 0.67110 -2.46078 -1.44912 1.70219 2.75047 -0.38140</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="125">-0.00004 0.00007 0.00007 0.00008 -0.00006 0.00002 -0.00002 0.00000 -0.00001 -0.00006 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00005 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00004 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="125">-0.00001 0.00005 0.00007 0.00008 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00013 -0.00016 -0.00017 0.00001 0.00002 0.00003 -0.00003 0.00002 -0.00004 -0.00004 -0.00001 0.00000 -0.00005 -0.00001 -0.00002 0.00000 -0.00001 0.00005 -0.00001 0.00004 0.00003 -0.00004 -0.00002 -0.00001 0.00000 -0.00004 0.00003 -0.00007 -0.00002 -0.00001 0.00010 0.00000 -0.00006 0.00003 0.00002 -0.00001 0.00002 0.00002 -0.00006 0.00003 0.00001 0.00000 -0.00001 0.00099 0.00102 0.00092 0.00056 0.00059 0.00049 0.00076 0.00077 0.00076 -0.00013 -0.00014 -0.00019 -0.00017 0.00016 0.00019 -0.00006 -0.00005 -0.00018 -0.00017 -0.00043 -0.00044 -0.00015 -0.00015 -0.00023 -0.00025 -0.00024 -0.00027 -0.00029 -0.00028 -0.00029 -0.00031 -0.00030 -0.00015 -0.00015 -0.00004 -0.00011 -0.00011 0.00000 -0.00012 -0.00012 -0.00001 -0.00003 -0.00009 -0.00007 0.00001 -0.00005 -0.00002 -0.00001 -0.00006 -0.00004 0.00038 0.00036 0.00043 0.00041 0.00039 0.00036</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="125">-0.00002 0.00011 0.00009 0.00012 -0.00013 0.00005 -0.00003 0.00000 -0.00001 -0.00019 -0.00003 -0.00004 0.00000 0.00001 0.00001 0.00002 0.00010 0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00010 0.00001 -0.00002 0.00003 -0.00007 -0.00010 -0.00028 0.00019 0.00005 0.00003 -0.00004 0.00028 0.00031 0.00023 0.00021 -0.00002 -0.00015 -0.00005 -0.00016 0.00009 0.00004 0.00003 0.00006 0.00008 0.00002 -0.00011 0.00000 0.00000 0.00001 0.00010 0.00004 0.00018 -0.00015 -0.00020 0.00003 0.00004 -0.00009 0.00014 0.00005 -0.00013 -0.00002 0.00004 -0.00002 -0.00002 -0.00005 -0.00005 0.00011 -0.00175 -0.00165 -0.00183 -0.00222 -0.00213 -0.00230 0.00181 0.00178 0.00177 0.00061 -0.00025 -0.00001 -0.00010 0.00057 0.00048 -0.00030 0.00045 0.00112 0.00187 0.00020 -0.00062 0.00006 -0.00075 -0.00016 -0.00022 -0.00018 -0.00026 -0.00033 -0.00028 -0.00022 -0.00029 -0.00024 -0.00088 -0.00087 -0.00105 -0.00068 -0.00066 -0.00084 -0.00078 -0.00077 -0.00095 0.00016 0.00010 0.00004 0.00023 0.00017 0.00011 0.00024 0.00019 0.00012 0.00050 0.00059 0.00044 0.00053 0.00077 0.00085</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="125">-0.00003 0.00016 0.00016 0.00020 -0.00014 0.00004 -0.00004 -0.00001 -0.00001 -0.00024 -0.00004 -0.00005 -0.00001 0.00001 0.00001 0.00003 0.00010 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00012 0.00002 -0.00004 0.00003 -0.00020 -0.00026 -0.00045 0.00021 0.00007 0.00005 -0.00007 0.00030 0.00027 0.00019 0.00019 -0.00003 -0.00020 -0.00007 -0.00017 0.00009 0.00002 0.00008 0.00005 0.00011 0.00005 -0.00014 -0.00002 -0.00001 0.00001 0.00006 0.00007 0.00012 -0.00017 -0.00021 0.00013 0.00004 -0.00015 0.00017 0.00007 -0.00014 0.00000 0.00006 -0.00008 0.00002 -0.00004 -0.00005 0.00010 -0.00076 -0.00063 -0.00091 -0.00166 -0.00154 -0.00181 0.00257 0.00255 0.00253 0.00049 -0.00038 -0.00020 -0.00027 0.00073 0.00066 -0.00036 0.00040 0.00095 0.00170 -0.00023 -0.00106 -0.00008 -0.00091 -0.00039 -0.00047 -0.00042 -0.00053 -0.00062 -0.00057 -0.00052 -0.00060 -0.00055 -0.00104 -0.00102 -0.00109 -0.00079 -0.00077 -0.00085 -0.00090 -0.00089 -0.00096 0.00012 0.00001 -0.00003 0.00024 0.00013 0.00009 0.00024 0.00012 0.00008 0.00088 0.00095 0.00087 0.00094 0.00115 0.00122</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="125">2.39553 2.79376 1.94688 1.94442 2.79052 2.47882 2.62005 1.92850 1.92465 2.65587 1.92631 1.92658 2.65712 1.92270 1.91922 2.91449 2.93128 2.09274 2.09094 2.91899 2.09050 2.10072 2.93818 2.09672 2.11090 2.11158 1.92108 1.96160 1.90889 2.08435 2.07676 2.12419 2.08000 1.99459 2.07974 2.04812 2.10250 2.08122 2.06306 2.00870 1.91709 1.89192 1.85588 1.91314 1.87261 1.94756 1.92708 1.92009 1.88528 1.89959 1.88264 1.90439 1.94770 1.88203 1.92561 1.89599 1.90693 1.90608 1.94426 1.95587 1.88730 1.90323 1.86533 2.12781 2.12747 2.02786 2.08891 2.21570 1.97842 1.13599 -0.99649 -3.09086 -3.01490 1.13580 -0.95857 -2.95401 1.24568 -0.84323 2.98620 -0.13457 0.04499 -3.10639 3.11435 -0.03703 -0.04069 3.08278 2.50717 -0.65255 2.72270 -0.39918 -0.12723 3.03407 -3.10825 1.07800 -0.99798 -1.01491 -3.11185 1.09536 1.02609 -1.07085 3.13636 3.01268 -1.12477 0.96516 0.88592 3.03166 -1.16160 -1.13301 1.01273 3.10266 -1.09653 1.02189 3.04410 1.02481 -3.13995 -1.11774 3.06447 -1.10029 0.92192 0.67198 -2.45983 -1.44825 1.70313 2.75163 -0.38018</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">0.000079 0.000019 0.006050 0.001838</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.064522e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 7 8 8 8 9 9 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">11 9 20 21 10 12 11 22 23 12 24 25 12 26 27 8 9 13 14 10 15 16 11 17 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.2677 1.4783 1.0302 1.0288 1.4768 1.3117 1.3865 1.0205 1.0185 1.4056 1.0194 1.0195 1.4061 1.0174 1.0156 1.5423 1.5511 1.1074 1.1065 1.5447 1.1062 1.1117 1.5549 1.1095 1.1171 1.1174</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">9 9 20 10 11 11 22 12 12 24 12 12 26 8 8 8 9 9 13 7 7 7 10 10 15 2 2 2 7 7 11 3 3 3 8 8 18 1 1 4 3 3 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">2 2 2 3 4 4 4 5 5 5 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 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">20 21 21 12 22 23 23 24 25 25 26 27 27 9 13 14 13 14 14 10 15 16 15 16 16 7 11 17 11 17 17 8 18 19 18 19 19 4 9 9 5 6 6</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">110.081 112.4062 109.3975 119.4126 118.9859 121.7041 119.1793 114.2644 119.1449 117.3382 120.4531 119.2466 118.2162 115.0941 109.8511 108.3938 106.3328 109.6102 107.2898 111.5803 110.411 110.0213 108.0195 108.8389 107.8667 109.1098 111.591 107.8259 110.3393 108.6446 109.2515 109.2079 111.4062 112.0528 108.1303 109.0552 106.8759 121.9112 121.8996 116.1868 119.6879 126.9528 113.3492</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">20 20 20 21 21 21 12 12 12 10 10 22 22 23 23 24 24 25 25 26 26 27 27 9 9 9 13 13 13 14 14 14 8 8 8 13 13 13 14 14 14 7 7 7 15 15 15 16 16 16 2 2 7 7 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">9 9 9 9 9 9 10 10 10 12 12 11 11 11 11 12 12 12 12 12 12 12 12 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 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="55">7 11 17 7 11 17 8 18 19 5 6 1 9 1 9 3 6 3 6 3 5 3 5 10 15 16 10 15 16 10 15 16 2 11 17 2 11 17 2 11 17 3 18 19 3 18 19 3 18 19 1 4 1 4 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="55">65.1309 -57.0587 -177.0412 -172.646 65.1644 -54.8181 -169.3993 71.2262 -48.4587 171.069 -7.688 2.5894 -177.9675 178.3972 -2.1598 -2.3108 176.6074 143.5958 -37.486 156.0129 -22.8111 -7.2848 173.8912 -178.0676 61.7915 -57.1561 -58.1194 -178.2603 62.7921 58.8201 -61.3208 179.7316 172.6733 -64.3861 55.362 50.8048 173.7454 -66.5065 -64.8647 58.0759 177.824 -62.8338 58.5496 174.4158 58.7034 -179.9133 -64.0471 175.5675 -63.0492 52.817 38.451 -140.9921 -83.0286 97.5283 157.5906</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.0360"
                                 y3="-1.6584"
                                 z3="0.1110">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.9101"
                                 y3="0.8728"
                                 z3="-1.6462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.9649"
                                 y3="-0.2175"
                                 z3="-0.0049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.9027"
                                 y3="-0.5941"
                                 z3="0.9169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.8120"
                                 y3="-1.2455"
                                 z3="-0.9553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="4.2054" y3="0.5572" z3="0.3830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.7700"
                                 y3="0.8868"
                                 z3="-0.3818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.0654"
                                 y3="0.7342"
                                 z3="0.9755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.2975"
                                 y3="0.7206"
                                 z3="-0.3284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.4514"
                                 y3="0.8500"
                                 z3="0.8551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.7029"
                                 y3="-0.6341"
                                 z3="0.2377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.2508"
                                 y3="-0.2720"
                                 z3="-0.1627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.5302"
                                 y3="1.8764"
                                 z3="-0.7928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.3606"
                                 y3="0.1517"
                                 z3="-1.0870">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.3069"
                                 y3="-0.2346"
                                 z3="1.4260">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.4320"
                                 y3="1.5073"
                                 z3="1.6611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.6948"
                                 y3="1.5063"
                                 z3="0.3268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.7074"
                                 y3="1.8328"
                                 z3="0.4411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.8831"
                                 y3="0.7720"
                                 z3="1.8602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.6539"
                                 y3="1.7773"
                                 z3="-2.0401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.9252"
                                 y3="0.8807"
                                 z3="-1.5528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.2862"
                                 y3="-1.4299"
                                 z3="1.3456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.4491"
                                 y3="0.2562"
                                 z3="1.0093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.2352"
                                 y3="-1.9331"
                                 z3="-1.4277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.8151"
                                 y3="-1.3050"
                                 z3="-1.0920">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.1911"
                                 y3="0.4182"
                                 z3="0.1882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.9655"
                                 y3="1.3315"
                                 z3="0.9916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 15 N 5 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">158.09709999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H15N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4H,1-3,7-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,10,9,11,12,2,4,5,6,3,1/E:(9,10)/CRV:5.3,6.3,11.2,12.1/rA:27O1NN2NNNCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s7;s3s8;s1s4s9;s3s5s6;s7;s7;s8;s8;s9;s10;s10;s2;s2;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 3.202932 0.000000 4.254036 5.258160 0.000000 2.294946 3.115531 5.951493 0.000000 5.958740 7.081749 2.317719 7.965303 0.000000 6.628570 7.405916 2.402180 8.206816 2.279372 0.000000 2.885074 2.485746 2.973417 3.700472 5.086288 5.044617 0.000000 3.217943 3.871026 2.447251 4.061119 4.762503 4.315335 1.536884 0.000000 2.433330 1.461178 4.376384 2.419892 6.448608 6.543737 1.537443 2.585075 0.000000 4.359784 5.027893 1.463844 5.545776 3.638832 2.809471 2.542812 1.525971 3.933404 0.000000 1.228820 2.421313 4.692629 1.379287 6.651389 7.011770 2.536340 3.061536 1.523165 4.454430 0.000000 5.472410 6.439567 1.296692 7.241674 1.375086 1.377179 4.190186 3.647618 5.638825 2.352157 5.978125 0.000000 3.947037 2.720189 3.351228 4.516658 5.350455 5.054572 1.098059 2.155816 2.162149 2.774132 3.476373 4.394156 0.000000 2.742012 2.707885 2.591370 4.137427 4.402284 4.813906 1.097856 2.163413 2.156549 2.746401 2.803334 3.751808 1.757813 0.000000 2.597348 4.176290 2.684929 3.649411 4.863933 4.698473 2.177186 1.095375 2.820074 2.143339 2.704158 3.896485 3.070710 2.543085 0.000000 3.872633 4.181125 3.390519 4.124982 5.695173 4.903234 2.161644 1.096415 2.838503 2.151482 3.430546 4.478300 2.483446 3.065094 1.762140 0.000000 3.239740 2.083364 4.979389 2.493776 7.180155 6.965394 2.142603 2.816149 1.097478 4.230934 2.142269 6.225120 2.464949 3.046680 3.152941 2.626903 0.000000 5.129375 5.157492 2.113990 6.131024 3.981859 2.805447 2.776615 2.152981 4.227096 1.096735 5.057441 2.678963 2.555634 3.072102 3.049848 2.484227 4.415771 0.000000 4.932128 5.939677 2.112913 6.019263 3.964594 2.760677 3.475440 2.140275 4.719113 1.096665 5.063696 2.655685 3.752616 3.755656 2.449056 2.437210 4.883409 1.780453 0.000000 4.100374 1.019272 5.427207 3.990851 7.219555 7.376317 2.663086 4.108799 2.042927 5.108381 3.317473 6.526082 2.464889 2.968198 4.644351 4.325346 2.382715 5.018005 6.066905 0.000000 3.575519 1.019418 6.188321 2.876623 8.046241 8.364128 3.365496 4.616473 2.043085 5.891244 2.644717 7.399735 3.618707 3.668076 4.817597 4.787925 2.331985 6.050481 6.737710 1.630201 0.000000 2.576791 4.018326 6.509225 1.014602 8.420747 8.773964 4.551337 4.757673 3.373700 6.193431 2.089875 7.773163 5.441683 4.881530 4.155723 4.856083 3.491673 6.883791 6.570650 4.941002 3.724234 0.000000 3.208689 3.130559 6.510944 1.014939 8.623255 8.682351 3.983540 4.409813 2.575751 5.932308 2.106470 7.806474 4.607645 4.595784 4.191938 4.257603 2.259674 6.380518 6.409902 3.851666 2.688648 1.727011 0.000000 5.498055 6.759107 2.565405 7.631493 1.014226 3.228237 5.008729 4.876866 6.233888 4.017308 6.302538 2.087995 5.393851 4.170401 4.855407 5.901304 7.076203 4.473096 4.467217 6.987389 7.694443 8.032177 8.353471 0.000000 6.964888 8.045413 3.238531 8.974469 1.014119 2.452580 6.041665 5.679100 7.434731 4.444064 7.664107 2.092301 6.227605 5.376790 5.806975 6.559013 8.143402 4.674824 4.650380 8.135443 9.021223 9.422906 9.626952 1.733000 0.000000 7.519920 8.318721 3.293899 9.178941 2.444874 1.014334 6.006596 5.324518 7.512486 3.823161 7.963983 2.089084 5.985147 5.702502 5.673297 5.913952 7.961821 3.768450 3.723389 8.267799 9.292573 9.724930 9.676461 3.459088 2.179382 0.000000 6.762615 7.378501 2.719341 8.100746 3.233405 1.013650 4.950651 4.074946 6.429679 2.563430 6.992818 2.101051 4.867476 4.942433 4.571080 4.451645 6.695678 2.377681 2.324628 7.294272 8.303032 8.708685 8.483046 4.128434 3.466171 1.726749 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9307697 0.3416201 0.3336353</array>
                  </module>
               </module>
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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">5   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">6   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">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>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                        <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">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>
                        <scalar dataType="xsd:string" dictRef="x:label">27  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="150">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="150">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  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|27  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="150">1.13246 0.85922 0.97350 0.83728 1.17455 1.13099 1.09641 0.36315 0.25773 0.38504 1.15942 0.83091 0.84617 0.81244 0.95759 1.09136 1.00754 0.17318 0.37069 0.27332 1.15962 0.83051 0.87039 0.71027 0.97035 1.00623 0.98953 0.09060 0.21876 0.23796 1.15915 0.83126 0.82826 0.72182 1.02051 0.99991 1.12415 0.26307 0.21548 0.45861 1.15901 0.83143 0.81578 0.71978 0.97161 1.06528 1.13546 0.17186 0.34742 0.43981 1.15902 0.83146 0.81717 0.70849 0.96205 1.07027 1.14023 0.17550 0.35148 0.45193 1.17426 0.81420 0.72565 0.61943 0.84543 0.93356 0.89834 0.05177 0.16459 0.16352 1.17426 0.81414 0.72607 0.61866 0.86350 0.93611 0.87663 0.06145 0.18992 0.14251 1.17430 0.81407 0.73261 0.57747 0.90614 0.89039 0.82351 0.17071 0.16345 0.01367 1.17428 0.81422 0.73230 0.64028 0.89652 0.86757 0.89355 0.12377 0.15751 0.17170 1.17453 0.81403 0.79539 0.20624 0.81523 0.91118 0.76619 0.04304 0.09295 0.14155 1.17440 0.81454 0.78607 0.13855 0.90775 0.82272 0.82370 0.08590 0.09171 0.11495 0.51936 0.31705 0.50667 0.21120 0.51530 0.23797 0.52046 0.31365 0.52657 0.29261 0.52140 0.29283 0.52235 0.27489 0.50999 0.23389 0.51309 0.23673 0.49219 0.18278 0.49801 0.19537 0.48862 0.17913 0.50049 0.21514 0.49863 0.20711 0.49442 0.16508</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.0104 4.3150 1.8158</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7893</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-25.3916 -71.2562 -73.7599</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.2821 -7.6207 0.8887</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">31.4110 -14.4537 -16.9573 -7.2821 -7.6207 0.8887</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">41.5625 -3.6784 5.1277 6.5446 5.7167 15.1091 2.0614 -4.6900 -9.0010 32.5318</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2059.7118 -448.1034 -402.5801 -38.9216 -173.4244 -14.2579 -1.9907 -22.3149 -10.2928 -568.3864 -603.9851 -108.5353 20.4758 -12.6014 -11.4940</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="-2.888813"
                                 y3="-1.488103"
                                 z3="-0.920287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.904027"
                                 y3="1.281553"
                                 z3="-1.771988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.905926"
                                 y3="-0.090809"
                                 z3="-0.030605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.201142"
                                 y3="-0.757649"
                                 z3="1.260639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.730829"
                                 y3="-1.369688"
                                 z3="-0.776695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.190467"
                                 y3="0.530103"
                                 z3="0.526685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.849544"
                                 y3="0.989583"
                                 z3="-0.435351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.18468"
                                 y3="0.778039"
                                 z3="0.940074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.397185"
                                 y3="0.885972"
                                 z3="-0.440811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.348854"
                                 y3="0.945722"
                                 z3="0.861625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.843713"
                                 y3="-0.554843"
                                 z3="-0.063554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.204634"
                                 y3="-0.268452"
                                 z3="-0.079566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.603582"
                                 y3="1.99822"
                                 z3="-0.82079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.425607"
                                 y3="0.253991"
                                 z3="-1.14491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.398772"
                                 y3="-0.238695"
                                 z3="1.319789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.588549"
                                 y3="1.508415"
                                 z3="1.674402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.803222"
                                 y3="1.601514"
                                 z3="0.303617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.567174"
                                 y3="1.972561"
                                 z3="0.479827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.775636"
                                 y3="0.885416"
                                 z3="1.892535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.587216"
                                 y3="0.609136"
                                 z3="-2.485231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.930417"
                                 y3="1.347953"
                                 z3="-1.796969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.471062"
                                 y3="-1.69452"
                                 z3="1.562103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.140878"
                                 y3="-0.01179"
                                 z3="1.951571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.02593"
                                 y3="-1.98849"
                                 z3="-1.175865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.603609"
                                 y3="-1.260098"
                                 z3="-1.292144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.105591"
                                 y3="0.142665"
                                 z3="0.744938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.918162"
                                 y3="1.400093"
                                 z3="0.97436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 15 N 5 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">158.09709999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H15N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4H,1-3,7-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,10,9,11,12,2,4,5,6,3,1/E:(9,10)/CRV:5.3,6.3,11.2,12.1/rA:27O1NN2NNNCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s7;s3s8;s1s4s9;s3s5s6;s7;s7;s8;s8;s9;s10;s10;s2;s2;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.897692 0.000000 5.072819 5.296361 0.000000 2.321110 3.666531 5.309815 0.000000 6.622258 7.213945 2.349990 7.251038 0.000000 7.502206 7.495360 2.432125 7.538758 2.349313 0.000000 3.245414 2.468349 2.987253 3.385146 5.163573 5.151538 0.000000 3.988568 3.873455 2.463280 3.400021 4.784479 4.401622 1.542267 0.000000 2.471402 1.478312 4.431606 2.498553 6.538606 6.667821 1.551115 2.610300 0.000000 5.201590 5.013552 1.476754 4.874746 3.703920 2.891312 2.552846 1.544668 3.966449 0.000000 1.267675 2.508931 4.772367 1.386497 6.663119 7.141791 2.549548 3.139156 1.554882 4.548107 0.000000 6.270922 6.525530 1.311715 6.562730 1.405557 1.406093 4.259764 3.690834 5.730930 2.409145 6.055145 0.000000 4.169728 2.590451 3.359474 4.321398 5.489251 5.191721 1.107434 2.182880 2.144409 2.783933 3.479904 4.493298 0.000000 3.025349 2.755300 2.607030 3.809683 4.477485 4.917174 1.106477 2.163291 2.186842 2.766476 2.769618 3.819234 1.782993 0.000000 3.574811 4.259876 2.675269 2.850630 4.767389 4.720294 2.189150 1.106240 2.891063 2.160313 2.826894 3.865697 3.102873 2.513604 0.000000 4.582875 4.158185 3.418621 3.483085 5.740068 5.011321 2.188232 1.111664 2.851793 2.175031 3.516147 4.541134 2.542856 3.090089 1.792807 0.000000 3.324305 2.102540 5.015151 2.576797 7.258715 7.078797 2.176556 2.817792 1.109523 4.240421 2.187769 6.303803 2.502016 3.093074 3.193800 2.606241 0.000000 5.813118 5.053693 2.152392 5.549825 4.175030 2.994085 2.764837 2.169725 4.212410 1.117064 5.112628 2.831313 2.530701 3.092642 3.075733 2.507904 4.389658 0.000000 5.941603 5.956920 2.160661 5.278946 4.004131 2.796999 3.510195 2.182098 4.780893 1.117387 5.219101 2.694926 3.776393 3.803977 2.513903 2.454604 4.899326 1.794738 0.000000 2.634089 1.030160 5.167536 4.034421 6.837582 7.417200 2.714084 4.187292 2.071812 5.177585 2.699104 6.332685 2.938490 2.568101 4.470602 4.701693 2.968021 5.282940 6.186731 0.000000 3.145906 1.028839 6.265220 3.783434 8.192754 8.486283 3.387361 4.674051 2.098426 5.924578 2.793974 7.514732 3.527549 3.729026 4.970328 4.821228 2.397358 5.983097 6.810684 1.680401 0.000000 2.558101 4.504964 5.832719 1.020522 7.579099 8.044878 4.250481 4.159420 3.438577 5.540139 2.082112 7.020945 5.247566 4.516572 3.408389 4.310485 3.590771 6.324764 5.856030 4.740140 4.555328 0.000000 3.238920 3.948888 5.422684 1.018491 7.517159 7.488162 3.456928 3.222741 2.661305 4.718316 2.108065 6.667602 4.261924 4.126928 2.823080 2.983660 2.330775 5.316901 4.998057 4.514122 4.064950 1.758490 0.000000 5.941371 6.798009 2.483389 6.799114 1.019380 3.255477 4.943336 4.736971 6.181667 3.946333 6.143719 2.047519 5.403082 4.116161 4.584610 5.780728 7.004000 4.534226 4.386074 6.322144 7.740051 7.056472 7.191503 0.000000 7.505109 7.940708 3.199408 8.226986 1.019531 2.585275 5.960876 5.662554 7.371669 4.483057 7.580860 2.100200 6.160654 5.254251 5.734917 6.589656 8.099163 4.775972 4.768946 7.524989 8.937919 8.575300 8.488642 1.741594 0.000000 8.327237 8.472660 3.300581 8.371280 2.548048 1.017445 6.129762 5.331862 7.632179 3.843383 8.020699 2.112454 6.203971 5.846201 5.547423 5.928947 8.054336 3.992392 3.599619 8.356486 9.463797 8.809199 8.335711 3.543486 2.523774 0.000000 7.633235 7.355185 2.698488 7.444615 3.282221 1.015602 4.988669 4.149872 6.492352 2.611610 7.114914 2.098554 4.901683 4.967211 4.630428 4.562043 6.757771 2.469701 2.387123 7.410420 8.323652 8.032603 7.264874 4.111209 3.561390 1.744634 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6450220 0.3413125 0.3343664</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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 5253 NPrTT= 26403 LenC2= 4798 LenP2D= 16183.</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= 150 RedAO= T EigKep= 2.84D-03 NBF= 150</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150</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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27.</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">-585.486713862243</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.592022028455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.105308166212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.678625136151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086603107696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.081920339132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.596704797019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.812392430987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.730472091855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.856385439217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043993008230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.860850269755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004464830537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.861413510583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000563240828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.861456469330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042958747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.861459205746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002736416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.861428746952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000030458794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.861428865237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000118285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.861428848168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000017069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.861428875974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.861428879133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.861428879202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.861428879234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.861428879227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-585.861428879</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.837750010197e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.806046056156e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.182231669663e+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=65942779.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       87904 IEndB=       87904 NGot=   402653184 MDV=   338431806</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   338431806 LenY=   338408865</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=  11325 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">3.97537346e-01 1.69765347e+00 7.14380520e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">8 7 7 7 7 7 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">0.021130656 -0.039680222 -0.003389996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004518995 0.001579400 -0.014773880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012672217 -0.001321438 -0.000946449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014572060 0.000319552 0.007035735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012849441 -0.020315591 -0.016794350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017918762 0.019615590 0.013192573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001062850 -0.008443887 -0.002389632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005738977 0.001058456 -0.002791772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012714048 0.007808975 0.006996625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004544786 -0.008204318 -0.003611409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011880303 0.026225850 0.002821601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004311976 -0.007590539 -0.005484122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000061193 0.008650010 -0.003432676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001656705 -0.004779467 -0.000712340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000717226 -0.006478800 -0.000070491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002440659 0.007341989 0.006839545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002142732 0.007623650 0.016487034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002210863 0.013745213 -0.002244263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004228865 0.002745598 0.012510610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007988963 0.006505432 -0.008850475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011689810 -0.006230804 -0.003273201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000640029 -0.006565813 -0.000181929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000573269 0.004424948 0.000651144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005479694 0.002263112 0.002431135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001028047 -0.000663973 -0.000507749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002139438 0.000932032 0.000641926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003367994 -0.000564956 -0.000153192</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.039680222</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009523518</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">-585.883731304972</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.883771910480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040605508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.883771479287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000431192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.883772152611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000673324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.883772212440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.883772223285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.883772224214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.883772224296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.883772224307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-585.883772224</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">5.830867100174e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.786766143401e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.088167848168e+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=65942779.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       87904 IEndB=       87904 NGot=   402653184 MDV=   338431806</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   338431806 LenY=   338408865</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=  11325 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="150">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150</array>
                     <array dataType="xsd:string" dictRef="x:label" size="150">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="150">-18.722031 -14.016181 -14.007784 -13.995650 -13.962711 -13.948019 -9.988828 -9.987424 -9.927399 -9.911134 -9.881166 -9.874633 -0.933488 -0.882474 -0.819193 -0.794544 -0.788365 -0.779546 -0.694550 -0.636286 -0.579507 -0.546260 -0.522121 -0.507099 -0.485153 -0.480050 -0.469326 -0.442981 -0.421075 -0.414735 -0.402560 -0.389583 -0.377988 -0.355567 -0.345505 -0.325711 -0.321335 -0.316012 -0.283968 -0.282065 -0.274884 -0.221719 -0.216691 -0.196171 -0.184231 -0.172729 -0.169854 -0.013817 0.020282 0.048372 0.056094 0.082023 0.084146 0.102712 0.110315 0.117996 0.131456 0.139688 0.140922 0.145166 0.157046 0.170189 0.181453 0.184660 0.187467 0.195729 0.207456 0.210685 0.221004 0.240037 0.246381 0.250816 0.262616 0.279447 0.308757 0.320506 0.331192 0.347714 0.354766 0.359922 0.383442 0.393942 0.400035 0.408024 0.415110 0.422086 0.438468 0.445925 0.456222 0.464774 0.491723 0.497528 0.499123 0.506996 0.519177 0.528235 0.538974 0.555111 0.559418 0.614156 0.623990 0.627838 0.688137 0.704676 0.718334 0.730526 0.769382 0.782982 0.792172 0.806839 0.827915 0.880375 0.886122 0.906879 0.923581 0.925281 0.948123 0.958397 0.974604 0.985855 1.019986 1.025280 1.048393 1.077350 1.092933 1.107275 1.112327 1.149977 1.180591 1.221840 1.306976 1.319677 1.382419 1.408932 1.423722 1.489737 1.504497 1.724892 22.398638 22.439941 22.551975 22.611397 22.662293 22.695269 31.427234 31.450356 31.493981 31.505508 31.573633 41.567806</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="150">29.117816 22.046066 22.047468 22.047138 22.049113 22.047168 15.958123 15.961122 15.959030 15.959037 15.957453 15.957101 2.473696 1.856909 2.141520 1.780203 1.979644 1.918625 1.501913 1.613545 1.629803 1.591907 1.570752 1.441004 1.391708 1.368306 1.382332 1.204179 1.449616 1.376688 1.413545 1.242119 1.352249 1.314140 1.878127 1.543494 1.396245 1.515544 1.375418 1.265078 1.209891 1.998778 1.690573 2.262472 1.796768 1.706294 1.803637 2.142898 1.882922 1.297664 1.330174 1.285271 1.348589 1.245244 1.306115 1.140700 1.247596 1.156188 1.145323 1.330728 1.469635 1.540411 1.445773 1.571943 1.435021 1.756183 1.850708 1.353320 1.340259 1.334154 1.577230 1.735983 1.564877 1.206044 1.260662 1.748553 1.499858 1.395303 1.542913 1.807580 1.929565 1.609467 1.710749 1.857618 1.937005 1.908915 1.975006 2.213103 2.526402 2.604248 2.509242 2.426223 2.162187 3.194741 2.404167 2.335596 2.082613 2.290878 2.560207 1.937235 2.160196 2.069288 2.356622 2.310699 2.223540 2.376524 2.407623 2.425205 2.513389 2.777682 2.696319 2.754340 2.847448 3.087849 3.178848 2.964030 3.225290 2.926097 2.876084 2.949549 2.923259 2.844264 2.980914 2.631870 2.607674 2.731685 2.692270 2.675417 2.851742 2.942446 2.837136 3.162880 3.144692 3.470233 3.523845 3.490846 3.572182 5.023221 57.400047 57.408322 57.408120 57.401795 57.390868 57.376219 80.072509 80.073713 80.073818 80.073425 80.071261 105.844767</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.830867100174D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2706.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-10T20:34:03.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O N N N N N 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="27">-0.210343 -0.522616 -0.084223 -0.622210 -0.657438 -0.667601 -0.390748 -0.403270 -0.266311 -0.471694 0.239665 0.239716 0.163594 0.282137 0.246739 0.165897 0.180819 0.185774 0.202769 0.256124 0.250183 0.325029 0.306619 0.332254 0.284371 0.294264 0.340500</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="42">-13.94802 -9.98883 -9.98742 -9.92740 -9.91113 -9.88117 -9.87463 -0.93349 -0.88247 -0.81919 -0.79454 -0.78837 -0.77955 -0.69455 -0.63629 -0.57951 -0.54626 -0.52212 -0.50710 -0.48515 -0.48005 -0.46933 -0.44298 -0.42108 -0.41473 -0.40256 -0.38958 -0.37799 -0.35557 -0.34551 -0.32571 -0.32133 -0.31601 -0.28397 -0.28207 -0.27488 -0.22172 -0.21669 -0.19617 -0.18423 -0.17273 -0.16985</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="103">-0.01382 0.02028 0.04837 0.05609 0.08202 0.08415 0.10271 0.11032 0.11800 0.13146 0.13969 0.14092 0.14517 0.15705 0.17019 0.18145 0.18466 0.18747 0.19573 0.20746 0.21068 0.22100 0.24004 0.24638 0.25082 0.26262 0.27945 0.30876 0.32051 0.33119 0.34771 0.35477 0.35992 0.38344 0.39394 0.40003 0.40802 0.41511 0.42209 0.43847 0.44593 0.45622 0.46477 0.49172 0.49753 0.49912 0.50700 0.51918 0.52824 0.53897 0.55511 0.55942 0.61416 0.62399 0.62784 0.68814 0.70468 0.71833 0.73053 0.76938 0.78298 0.79217 0.80684 0.82792 0.88038 0.88612 0.90688 0.92358 0.92528 0.94812 0.95840 0.97460 0.98585 1.01999 1.02528 1.04839 1.07735 1.09293 1.10728 1.11233 1.14998 1.18059 1.22184 1.30698 1.31968 1.38242 1.40893 1.42372 1.48974 1.50450 1.72489 22.39864 22.43994 22.55197 22.61140 22.66229 22.69527 31.42723 31.45036 31.49398 31.50551 31.57363 41.56781</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <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  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">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>
                           <scalar dataType="xsd:string" dictRef="x:label">27  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="150">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="150">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  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|27  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="150">1.13252 0.85921 0.97334 0.84739 1.06173 1.14763 1.16895 0.39761 0.31506 0.35839 1.15939 0.83103 0.84040 0.79154 0.97796 1.16599 0.91245 0.19712 0.48170 0.18985 1.15967 0.83050 0.87167 0.71949 0.97195 0.98458 0.99065 0.09707 0.22451 0.25610 1.15916 0.83127 0.82738 0.72248 1.16059 1.00105 0.97362 0.52054 0.23038 0.18449 1.15914 0.83130 0.82470 0.74066 1.00151 1.02847 1.10414 0.21724 0.30764 0.41942 1.15908 0.83142 0.81893 0.71974 0.98168 1.01956 1.14817 0.22194 0.27058 0.48829 1.17429 0.81420 0.72644 0.61631 0.83700 0.93828 0.88505 0.03503 0.20313 0.13798 1.17431 0.81416 0.72535 0.62117 0.85731 0.92163 0.87459 0.07835 0.18690 0.14292 1.17438 0.81410 0.73130 0.57905 0.89396 0.86325 0.82974 0.13517 0.12199 0.09863 1.17434 0.81424 0.73028 0.65468 0.88170 0.86456 0.88022 0.12021 0.15817 0.17566 1.17464 0.81404 0.79329 0.26499 0.72350 0.90307 0.82138 0.15322 0.10201 0.05849 1.17447 0.81458 0.78486 0.18906 0.89000 0.81652 0.81225 0.09641 0.08399 0.12956 0.51099 0.27878 0.50743 0.24147 0.51321 0.26100 0.51400 0.32143 0.51775 0.28019 0.51249 0.29693 0.51274 0.28834 0.49717 0.22122 0.50403 0.23377 0.48840 0.18408 0.49350 0.19489 0.48983 0.18923 0.49628 0.21331 0.49334 0.19782 0.49490 0.17117</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O N N N N N 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="27">-0.261813 -0.547433 -0.106167 -0.610963 -0.634225 -0.659377 -0.367704 -0.396684 -0.241557 -0.454070 0.191378 0.208305 0.210232 0.251100 0.225785 0.164568 0.202058 0.190579 0.198925 0.281609 0.262198 0.327516 0.311606 0.320948 0.290416 0.308841 0.333927</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">1.18067213e+00 6.26405345e-01 1.46262829e+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">3.0010 1.5922 3.7176</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.0360</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-48.3033 -77.1810 -67.8373</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.2324 -10.0507 3.3705</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.1372 -12.7404 -3.3968 -2.2324 -10.0507 3.3705</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">106.1100 -31.2759 15.3747 23.5542 4.3498 28.3074 0.4004 -17.5804 19.7252 27.5978</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2632.0217 -520.5226 -425.1197 -40.8330 -137.3249 62.0336 11.4579 -123.9337 4.3146 -662.4590 -533.1926 -167.9849 24.6434 -99.5036 12.3994</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-585.8837722</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.215E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.992E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.9976253,-9.4722045,-2.5254208,-1.659737,-7.4724732,2.5058474</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H15N5O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.1806721 0.6264053 1.4626283</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="-2.88881342"
                        y3="-1.48810327"
                        z3="-0.92028655">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000411 0.000046659 0.000009572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000043939 0.000060963 0.000019737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000026121 0.000084481 0.000025796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000006107 0.000017894 -0.000034838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000046747 0.000082485 -0.000003303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000026142 -0.000031753 -0.000044801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000023430 -0.000031792 0.000017963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000029322 0.000004312 0.000025597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000061653 0.000018192 -0.000007343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000003123 -0.000050594 -0.000021840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000017841 -0.000038727 0.000002922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000057936 -0.000083773 0.000025403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000007707 -0.000003239 0.000017539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000004856 0.000011958 -0.000006595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000004557 0.000000211 -0.000002807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000193 -0.000001365 -0.000014656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000035691 -0.000009303 0.000036300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000003095 -0.000015838 0.000000332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000005847 0.000003999 0.000006524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000006741 -0.000036466 -0.000064840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000078116 -0.000012355 -0.000020617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001167 0.000003651 0.000000163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002312 -0.000013917 -0.000002219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000007527 -0.000012116 -0.000008332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000008363 -0.000007636 0.000009462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000004021 0.000005476 0.000028694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000012236 0.000008595 0.000006185</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.90402732"
                        y3="1.28155264"
                        z3="-1.77198784"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.90592586"
                        y3="-0.09080907"
                        z3="-0.03060498"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.20114214"
                        y3="-0.75764869"
                        z3="1.26063948"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.73082905"
                        y3="-1.36968778"
                        z3="-0.77669523"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.19046664"
                        y3="0.53010289"
                        z3="0.52668482"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.84954395"
                        y3="0.9895826"
                        z3="-0.43535098"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.1846803"
                        y3="0.77803856"
                        z3="0.94007371"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.39718487"
                        y3="0.88597182"
                        z3="-0.44081095"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.34885397"
                        y3="0.94572201"
                        z3="0.86162549"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.84371328"
                        y3="-0.55484337"
                        z3="-0.06355357"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.20463381"
                        y3="-0.26845186"
                        z3="-0.07956637"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.6035824"
                        y3="1.99822047"
                        z3="-0.82079014"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.42560659"
                        y3="0.25399122"
                        z3="-1.14491042"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.39877155"
                        y3="-0.23869487"
                        z3="1.3197895"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.5885494"
                        y3="1.50841493"
                        z3="1.67440153"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.80322228"
                        y3="1.60151443"
                        z3="0.30361742"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.56717449"
                        y3="1.97256115"
                        z3="0.47982723"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.77563577"
                        y3="0.88541562"
                        z3="1.89253486"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.58721569"
                        y3="0.60913565"
                        z3="-2.48523116"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.93041731"
                        y3="1.34795308"
                        z3="-1.79696906"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.47106246"
                        y3="-1.69451953"
                        z3="1.56210327"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.14087831"
                        y3="-0.01178957"
                        z3="1.95157058"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.02592964"
                        y3="-1.98848973"
                        z3="-1.17586461"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.60360929"
                        y3="-1.26009807"
                        z3="-1.29214428"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.10559097"
                        y3="0.14266523"
                        z3="0.74493791"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.91816177"
                        y3="1.40009349"
                        z3="0.97436033"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">158.09709999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H15N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4H,1-3,7-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,10,9,11,12,2,4,5,6,3,1/E:(9,10)/CRV:5.3,6.3,11.2,12.1/rA:27O1NN2NNNCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s7;s3s8;s1s4s9;s3s5s6;s7;s7;s8;s8;s9;s10;s10;s2;s2;s4;s4;s5;s5;s6;s6;/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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000002234</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H15N5O)]</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="-2.88881"
                        y3="-1.4881"
                        z3="-0.92029"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.90403"
                        y3="1.28155"
                        z3="-1.77199"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.90593"
                        y3="-0.09081"
                        z3="-0.03061"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.20114"
                        y3="-0.75765"
                        z3="1.26064"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.73083"
                        y3="-1.36969"
                        z3="-0.7767"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.19047"
                        y3="0.5301"
                        z3="0.52669"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.84954"
                        y3="0.98958"
                        z3="-0.43535"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.18468"
                        y3="0.77804"
                        z3="0.94007"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.39719"
                        y3="0.88597"
                        z3="-0.44081"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.34885"
                        y3="0.94572"
                        z3="0.86163"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.84371"
                        y3="-0.55484"
                        z3="-0.06355"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.20463"
                        y3="-0.26845"
                        z3="-0.07957"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.60358"
                        y3="1.99822"
                        z3="-0.82079"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.42561"
                        y3="0.25399"
                        z3="-1.14491"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.39877"
                        y3="-0.2387"
                        z3="1.31979"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.58855"
                        y3="1.50842"
                        z3="1.6744"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.80322"
                        y3="1.60151"
                        z3="0.30362"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.56717"
                        y3="1.97256"
                        z3="0.47983"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.77564"
                        y3="0.88542"
                        z3="1.89254"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.58722"
                        y3="0.60914"
                        z3="-2.48523"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.93042"
                        y3="1.34795"
                        z3="-1.79697"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.47106"
                        y3="-1.69452"
                        z3="1.5621"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.14088"
                        y3="-0.01179"
                        z3="1.95157"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.02593"
                        y3="-1.98849"
                        z3="-1.17587"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.60361"
                        y3="-1.2601"
                        z3="-1.29214"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.10559"
                        y3="0.14267"
                        z3="0.74494"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.91816"
                        y3="1.40009"
                        z3="0.97436"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
               </bondArray>
               <formula concise="C 6 H 15 N 5 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">158.09709999999995</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/C6H15N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4H,1-3,7-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,10,9,11,12,2,4,5,6,3,1/E:(9,10)/CRV:5.3,6.3,11.2,12.1/rA:27O1NN2NNNCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s7;s3s8;s1s4s9;s3s5s6;s7;s7;s8;s8;s9;s10;s10;s2;s2;s4;s4;s5;s5;s6;s6;/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-3258.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=000002234-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000002234</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 14 14 14 14 14 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="27">15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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="27">0 2 2 2 2 2 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="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000278 0.000067 0.096999 0.033306</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">-1.597156e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">708.9788835639</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">150</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">348</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">150</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">47</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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="-2.888813"
                                 y3="-1.488103"
                                 z3="-0.920287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.904027"
                                 y3="1.281553"
                                 z3="-1.771988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.905926"
                                 y3="-0.090809"
                                 z3="-0.030605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.201142"
                                 y3="-0.757649"
                                 z3="1.260639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.730829"
                                 y3="-1.369688"
                                 z3="-0.776695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.190467"
                                 y3="0.530103"
                                 z3="0.526685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.849544"
                                 y3="0.989583"
                                 z3="-0.435351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.18468"
                                 y3="0.778039"
                                 z3="0.940074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.397185"
                                 y3="0.885972"
                                 z3="-0.440811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.348854"
                                 y3="0.945722"
                                 z3="0.861625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.843713"
                                 y3="-0.554843"
                                 z3="-0.063554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.204634"
                                 y3="-0.268452"
                                 z3="-0.079566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.603582"
                                 y3="1.99822"
                                 z3="-0.82079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.425607"
                                 y3="0.253991"
                                 z3="-1.14491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.398772"
                                 y3="-0.238695"
                                 z3="1.319789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.588549"
                                 y3="1.508415"
                                 z3="1.674402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.803222"
                                 y3="1.601514"
                                 z3="0.303617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.567174"
                                 y3="1.972561"
                                 z3="0.479827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.775636"
                                 y3="0.885416"
                                 z3="1.892535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.587216"
                                 y3="0.609136"
                                 z3="-2.485231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.930417"
                                 y3="1.347953"
                                 z3="-1.796969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.471062"
                                 y3="-1.69452"
                                 z3="1.562103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.140878"
                                 y3="-0.01179"
                                 z3="1.951571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.02593"
                                 y3="-1.98849"
                                 z3="-1.175865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.603609"
                                 y3="-1.260098"
                                 z3="-1.292144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.105591"
                                 y3="0.142665"
                                 z3="0.744938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.918162"
                                 y3="1.400093"
                                 z3="0.97436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 15 N 5 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">158.09709999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H15N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4H,1-3,7-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,10,9,11,12,2,4,5,6,3,1/E:(9,10)/CRV:5.3,6.3,11.2,12.1/rA:27O1NN2NNNCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s7;s3s8;s1s4s9;s3s5s6;s7;s7;s8;s8;s9;s10;s10;s2;s2;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.897692 0.000000 5.072818 5.296361 0.000000 2.321110 3.666531 5.309815 0.000000 6.622258 7.213945 2.349990 7.251037 0.000000 7.502206 7.495360 2.432125 7.538758 2.349313 0.000000 3.245414 2.468349 2.987253 3.385146 5.163574 5.151538 0.000000 3.988568 3.873455 2.463280 3.400021 4.784479 4.401622 1.542267 0.000000 2.471402 1.478312 4.431606 2.498553 6.538607 6.667822 1.551115 2.610301 0.000000 5.201590 5.013551 1.476753 4.874746 3.703920 2.891313 2.552846 1.544668 3.966449 0.000000 1.267675 2.508931 4.772367 1.386497 6.663118 7.141791 2.549548 3.139156 1.554882 4.548106 0.000000 6.270922 6.525530 1.311715 6.562730 1.405557 1.406093 4.259765 3.690834 5.730931 2.409145 6.055145 0.000000 4.169728 2.590451 3.359474 4.321398 5.489250 5.191721 1.107434 2.182879 2.144409 2.783932 3.479903 4.493298 0.000000 3.025348 2.755300 2.607031 3.809682 4.477485 4.917175 1.106477 2.163292 2.186841 2.766475 2.769617 3.819235 1.782993 0.000000 3.574810 4.259876 2.675270 2.850630 4.767389 4.720294 2.189150 1.106240 2.891063 2.160314 2.826893 3.865697 3.102872 2.513603 0.000000 4.582875 4.158186 3.418621 3.483086 5.740068 5.011321 2.188233 1.111664 2.851793 2.175031 3.516147 4.541134 2.542856 3.090089 1.792808 0.000000 3.324304 2.102540 5.015151 2.576797 7.258715 7.078797 2.176555 2.817792 1.109522 4.240421 2.187768 6.303803 2.502016 3.093073 3.193799 2.606242 0.000000 5.813117 5.053692 2.152392 5.549824 4.175030 2.994085 2.764837 2.169724 4.212409 1.117064 5.112627 2.831313 2.530700 3.092641 3.075733 2.507904 4.389657 0.000000 5.941603 5.956920 2.160662 5.278946 4.004131 2.796999 3.510196 2.182098 4.780893 1.117388 5.219101 2.694927 3.776393 3.803977 2.513904 2.454604 4.899326 1.794738 0.000000 2.634088 1.030160 5.167537 4.034420 6.837582 7.417201 2.714084 4.187293 2.071812 5.177585 2.699103 6.332686 2.938490 2.568101 4.470602 4.701693 2.968021 5.282940 6.186731 0.000000 3.145906 1.028839 6.265220 3.783433 8.192754 8.486283 3.387360 4.674051 2.098426 5.924577 2.793973 7.514732 3.527549 3.729025 4.970327 4.821229 2.397358 5.983096 6.810684 1.680400 0.000000 2.558101 4.504964 5.832719 1.020522 7.579098 8.044878 4.250481 4.159420 3.438578 5.540139 2.082112 7.020945 5.247566 4.516571 3.408388 4.310485 3.590771 6.324763 5.856031 4.740140 4.555328 0.000000 3.238920 3.948889 5.422683 1.018491 7.517159 7.488162 3.456929 3.222741 2.661306 4.718316 2.108066 6.667602 4.261924 4.126928 2.823080 2.983660 2.330775 5.316901 4.998057 4.514123 4.064951 1.758490 0.000000 5.941371 6.798010 2.483389 6.799114 1.019380 3.255477 4.943337 4.736971 6.181667 3.946334 6.143719 2.047520 5.403082 4.116162 4.584611 5.780729 7.003999 4.534227 4.386074 6.322144 7.740051 7.056472 7.191503 0.000000 7.505108 7.940708 3.199408 8.226986 1.019531 2.585275 5.960875 5.662553 7.371669 4.483056 7.580859 2.100200 6.160653 5.254251 5.734917 6.589656 8.099162 4.775971 4.768946 7.524989 8.937918 8.575299 8.488642 1.741593 0.000000 8.327237 8.472660 3.300581 8.371280 2.548048 1.017445 6.129762 5.331861 7.632179 3.843383 8.020699 2.112454 6.203970 5.846201 5.547423 5.928947 8.054336 3.992393 3.599619 8.356486 9.463797 8.809199 8.335711 3.543486 2.523774 0.000000 7.633235 7.355185 2.698488 7.444615 3.282221 1.015601 4.988670 4.149872 6.492352 2.611610 7.114913 2.098553 4.901682 4.967211 4.630428 4.562043 6.757771 2.469702 2.387123 7.410420 8.323652 8.032602 7.264874 4.111209 3.561389 1.744634 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H15N5O</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="-2.853433"
                                 y3="1.758881"
                                 z3="-0.084338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.966666"
                                 y3="-0.376484"
                                 z3="1.87117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.963719"
                                 y3="0.171907"
                                 z3="0.015906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.041964"
                                 y3="0.158894"
                                 z3="-1.755281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.759568"
                                 y3="1.668815"
                                 z3="0.253911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.267935"
                                 y3="-0.60102"
                                 z3="-0.075761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.82883"
                                 y3="-0.662536"
                                 z3="0.670931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.076669"
                                 y3="-1.054356"
                                 z3="-0.617215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.371935"
                                 y3="-0.584991"
                                 z3="0.533925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.446112"
                                 y3="-1.153887"
                                 z3="-0.377991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.770615"
                                 y3="0.54873"
                                 z3="-0.452679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.259631"
                                 y3="0.368754"
                                 z3="0.065515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.623743"
                                 y3="-1.404868"
                                 z3="1.466727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.43769"
                                 y3="0.311477"
                                 z3="1.021075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.250173"
                                 y3="-0.301876"
                                 z3="-1.409323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.446163"
                                 y3="-2.034059"
                                 z3="-0.99065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.742724"
                                 y3="-1.555663"
                                 z3="0.144885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.623541"
                                 y3="-1.914547"
                                 z3="0.4206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.936865"
                                 y3="-1.537133"
                                 z3="-1.305805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.683694"
                                 y3="0.540794"
                                 z3="2.245012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.993581"
                                 y3="-0.437891"
                                 z3="1.857563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.277334"
                                 y3="0.872204"
                                 z3="-2.446116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.951219"
                                 y3="-0.810646"
                                 z3="-2.053749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.041508"
                                 y3="2.390666"
                                 z3="0.303482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.596832"
                                 y3="1.801591"
                                 z3="0.820304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.201035"
                                 y3="-0.334046"
                                 z3="-0.381122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.009695"
                                 y3="-1.582118"
                                 z3="-0.122712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 15 N 5 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">158.09709999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H15N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4H,1-3,7-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,10,9,11,12,2,4,5,6,3,1/E:(9,10)/CRV:5.3,6.3,11.2,12.1/rA:27O1NN2NNNCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s7;s3s8;s1s4s9;s3s5s6;s7;s7;s8;s8;s9;s10;s10;s2;s2;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6450220 0.3413125 0.3343664</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= 5253 NPrTT= 26403 LenC2= 4798 LenP2D= 16183.</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= 150 RedAO= T EigKep= 2.84D-03 NBF= 150</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150</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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27.</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">-585.533432815856</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.636814822831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103382006974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.715829667335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079014844504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.108279034184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.607550633150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.833590269924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.725311235739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.867842910472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034252640548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.882807424312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014964513841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.883612723632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000805299320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.883706730975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000094007342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.883711054134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004323159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.883773582848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062528715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.883773659346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.883773689552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.883773712642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.883773722111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.883773722292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.883773722307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.883773722320</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">-585.883773722</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.830866086748e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.786765846399e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.088165804381e+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=65943031.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       88156 IEndB=       88156 NGot=   402653184 MDV=   338431554</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   338431554 LenY=   338408613</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=  11325 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=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 402652760 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=65862824.</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= 11325 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 5.76D-15 1.19D-09 XBig12= 1.38D+02 7.19D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 5.76D-15 1.19D-09 XBig12= 5.54D+01 2.32D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 5.76D-15 1.19D-09 XBig12= 1.21D-01 3.82D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 5.76D-15 1.19D-09 XBig12= 5.50D-05 9.49D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">40 vectors produced by pass 4 Test12= 5.76D-15 1.19D-09 XBig12= 2.92D-09 6.42D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.76D-15 1.19D-09 XBig12= 2.64D-13 7.87D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 367 with 84 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 106.28 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">127.691 5.343 101.624 2.507 6.234 89.518</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">185.152 11.466 185.047 6.521 20.455 146.472</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT884.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-10T20:37:58.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-18.72205 -14.01619 -14.00779 -13.99565 -13.96271 -13.94802 -9.98884 -9.98742 -9.92740 -9.91114 -9.88117 -9.87464 -0.93350 -0.88247 -0.81920 -0.79454 -0.78836 -0.77955 -0.69455 -0.63629 -0.57951 -0.54626 -0.52212 -0.50710 -0.48515 -0.48005 -0.46933 -0.44299 -0.42108 -0.41474 -0.40256 -0.38958 -0.37799 -0.35557 -0.34551 -0.32571 -0.32134 -0.31602 -0.28397 -0.28206 -0.27489 -0.22172 -0.21669 -0.19618 -0.18424 -0.17273 -0.16985</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="103">-0.01383 0.02028 0.04838 0.05610 0.08202 0.08414 0.10271 0.11032 0.11799 0.13146 0.13969 0.14092 0.14516 0.15705 0.17019 0.18145 0.18465 0.18746 0.19573 0.20745 0.21066 0.22100 0.24000 0.24637 0.25081 0.26261 0.27944 0.30868 0.32050 0.33118 0.34772 0.35474 0.35990 0.38343 0.39394 0.40001 0.40804 0.41508 0.42204 0.43846 0.44593 0.45622 0.46476 0.49172 0.49753 0.49910 0.50698 0.51917 0.52823 0.53895 0.55511 0.55942 0.61415 0.62399 0.62785 0.68811 0.70464 0.71833 0.73050 0.76937 0.78297 0.79217 0.80681 0.82790 0.88038 0.88611 0.90688 0.92358 0.92528 0.94812 0.95841 0.97460 0.98586 1.01998 1.02526 1.04840 1.07734 1.09293 1.10726 1.11232 1.14997 1.18058 1.22183 1.30696 1.31967 1.38240 1.40891 1.42370 1.48972 1.50447 1.72490 22.39864 22.43993 22.55197 22.61140 22.66229 22.69526 31.42723 31.45035 31.49398 31.50551 31.57363 41.56779</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">O N N N N N 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="27">-0.261708 -0.547331 -0.106156 -0.610935 -0.634204 -0.659365 -0.367809 -0.396741 -0.241471 -0.453905 0.191131 0.208215 0.210263 0.251127 0.225801 0.164581 0.202008 0.190531 0.198913 0.281603 0.262182 0.327529 0.311615 0.320949 0.290415 0.308843 0.333921</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">O N N N N N C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.261708 -0.003546 -0.106156 0.028209 -0.022840 -0.016601 0.093581 -0.006359 -0.039463 -0.064461 0.191131 0.208215</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">1.25852044e+00 -1.17993593e+00 -9.74509386e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.27691487e+02 5.34300701e+00 1.01624270e+02 2.50675101e+00 6.23387059e+00 8.95179068e+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">-9.1381 -0.0011 -0.0008 -0.0006 4.3301 14.2394 23.4961 32.8272 37.7297</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="75">22.4008 32.7555 37.6708 63.8503 104.0592 157.9511 183.7959 192.1756 227.5018 254.9327 281.7876 295.1764 352.4983 365.7584 395.5341 424.3865 446.2758 468.6257 491.3199 499.0993 555.1074 575.3929 592.9007 609.5452 678.7388 722.9569 733.3684 771.4634 788.5337 868.1912 897.5749 961.9024 995.9354 1018.0739 1030.3789 1047.3248 1076.8783 1080.8632 1124.5091 1154.5139 1180.7661 1188.0763 1236.8790 1258.2225 1275.8663 1305.0665 1329.0055 1346.1839 1359.7006 1370.5201 1406.8427 1455.3655 1456.6260 1474.2515 1592.5989 1601.4955 1613.0471 1638.2189 1653.7127 1671.8676 2867.0556 2911.4004 2961.5347 2978.4097 2992.6227 3034.6634 3065.2741 3407.5289 3507.7795 3519.2543 3526.0016 3551.4389 3664.5928 3666.9212 3697.8384</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">4.4737 4.2027 5.8913 4.1696 3.8928 2.3639 3.0518 3.6284 1.5175 2.6177 1.9675 2.3904 2.9073 1.2127 1.2718 1.1850 1.9073 2.8595 2.3249 1.2108 2.5611 1.3643 1.2945 3.1919 4.7309 2.4374 2.3823 1.8297 1.8172 2.7361 1.7590 2.9072 2.1811 2.0088 1.4424 1.8506 1.8403 2.2833 2.5261 1.4962 1.9240 1.3683 1.5085 1.4777 1.2281 1.2640 1.9309 1.4376 1.4396 1.5805 4.3261 1.0882 1.0837 1.0906 1.4604 1.2203 1.2800 3.2235 1.1034 3.6573 1.0547 1.1016 1.0648 1.0841 1.0610 1.0950 1.1033 1.0453 1.0445 1.0450 1.0946 1.0453 1.1039 1.1016 1.1028</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0013 0.0027 0.0049 0.0100 0.0248 0.0347 0.0607 0.0790 0.0463 0.1002 0.0920 0.1227 0.2128 0.0956 0.1172 0.1257 0.2238 0.3700 0.3307 0.1777 0.4650 0.2661 0.2681 0.6987 1.2841 0.7506 0.7549 0.6416 0.6657 1.2151 0.8350 1.5848 1.2747 1.2267 0.9022 1.1960 1.2574 1.5716 1.8820 1.1750 1.5804 1.1379 1.3597 1.3784 1.1778 1.2684 2.0094 1.5349 1.5682 1.7491 5.0447 1.3580 1.3547 1.3965 2.1825 1.8440 1.9623 5.0971 1.7779 6.0230 5.1080 5.5017 5.5027 5.6663 5.5983 5.9412 6.1076 7.1509 7.5719 7.6255 8.0182 7.7675 8.7346 8.7273 8.8851</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="75">3.5744 2.5960 10.4149 6.1089 0.7578 2.7904 3.6860 1.5067 46.6807 4.9084 23.2889 20.2278 9.0843 95.5136 201.6187 123.6798 18.3864 20.8674 4.4960 191.9056 107.0514 145.9495 111.3197 8.2023 87.9208 14.9484 76.4675 98.5199 58.8679 8.1502 11.8819 16.9920 6.8762 1.6819 10.1186 3.4683 8.7136 2.1108 9.7636 6.2705 3.3095 5.9140 23.8415 47.3966 5.2425 7.4640 38.0593 43.2862 21.3698 13.7333 123.1543 23.4491 2.6311 15.8180 59.4400 143.7374 71.4852 221.0040 67.4707 554.4386 79.8782 59.3541 57.3317 52.0089 23.7809 17.9107 40.9508 2.2463 19.6086 18.6928 1.8512 17.5362 16.5457 19.5944 19.1539</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="27">8 7 7 7 7 7 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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                        <array dataType="xsd:double" id="a1.49" size="3">-0.000012278 -0.000017275 0.000040469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">0.000009646 -0.000018551 -0.000010735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">0.000011957 0.000002684 0.000005070</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">0.000010299 0.000016175 0.000030162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">0.000019270 0.000006845 0.000028475</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.904027"
                        y3="1.281553"
                        z3="-1.771988"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.905926"
                        y3="-0.090809"
                        z3="-0.030605"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.201142"
                        y3="-0.757649"
                        z3="1.260639"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.730829"
                        y3="-1.369688"
                        z3="-0.776695"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.190467"
                        y3="0.530103"
                        z3="0.526685"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.849544"
                        y3="0.989583"
                        z3="-0.435351"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.18468"
                        y3="0.778039"
                        z3="0.940074"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.397185"
                        y3="0.885972"
                        z3="-0.440811"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.348854"
                        y3="0.945722"
                        z3="0.861625"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.843713"
                        y3="-0.554843"
                        z3="-0.063554"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.204634"
                        y3="-0.268452"
                        z3="-0.079566"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.603582"
                        y3="1.99822"
                        z3="-0.82079"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.425607"
                        y3="0.253991"
                        z3="-1.14491"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.398772"
                        y3="-0.238695"
                        z3="1.319789"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.588549"
                        y3="1.508415"
                        z3="1.674402"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.803222"
                        y3="1.601514"
                        z3="0.303617"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.567174"
                        y3="1.972561"
                        z3="0.479827"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.775636"
                        y3="0.885416"
                        z3="1.892535"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.587216"
                        y3="0.609136"
                        z3="-2.485231"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.930417"
                        y3="1.347953"
                        z3="-1.796969"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.471062"
                        y3="-1.69452"
                        z3="1.562103"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.140878"
                        y3="-0.01179"
                        z3="1.951571"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.02593"
                        y3="-1.98849"
                        z3="-1.175865"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.603609"
                        y3="-1.260098"
                        z3="-1.292144"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.105591"
                        y3="0.142665"
                        z3="0.744938"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.918162"
                        y3="1.400093"
                        z3="0.97436"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">158.09709999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H15N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4H,1-3,7-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,10,9,11,12,2,4,5,6,3,1/E:(9,10)/CRV:5.3,6.3,11.2,12.1/rA:27O1NN2NNNCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s7;s3s8;s1s4s9;s3s5s6;s7;s7;s8;s8;s9;s10;s10;s2;s2;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
