<?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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000280475</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="5.24021"
                        y3="0.13865"
                        z3="-0.70645"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.29022"
                        y3="0.46943"
                        z3="-1.21058"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.31405"
                        y3="-0.95372"
                        z3="0.41705"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.90023"
                        y3="-0.19893"
                        z3="0.89273"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.64605"
                        y3="-0.47473"
                        z3="0.51537"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.87569"
                        y3="0.49022"
                        z3="0.19726"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.73879"
                        y3="-0.18799"
                        z3="-0.34127"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.54981"
                        y3="1.14087"
                        z3="0.74822"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.85202"
                        y3="-1.33249"
                        z3="0.67144"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.30927"
                        y3="1.23418"
                        z3="-0.58234"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.60837"
                        y3="-1.15432"
                        z3="-0.6558"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.52416"
                        y3="0.2140"
                        z3="0.07021"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.20537"
                        y3="0.95844"
                        z3="-0.91897"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.22931"
                        y3="-0.66119"
                        z3="0.92204"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.27967"
                        y3="-0.0490"
                        z3="-0.19785"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.58159"
                        y3="0.82569"
                        z3="-1.05116"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.60791"
                        y3="-0.79103"
                        z3="0.78819"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.24812"
                        y3="1.25816"
                        z3="1.6080"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.79275"
                        y3="1.95344"
                        z3="0.83305"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.3156"
                        y3="-2.30734"
                        z3="0.69865"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.56238"
                        y3="-1.32502"
                        z3="1.53108"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.62801"
                        y3="1.23644"
                        z3="-1.45141"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.97809"
                        y3="2.11366"
                        z3="-0.62294"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.47104"
                        y3="-1.84131"
                        z3="-0.73923"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.94541"
                        y3="-1.27273"
                        z3="-1.53106"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.64682"
                        y3="1.6359"
                        z3="-1.56716"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.69495"
                        y3="-1.23265"
                        z3="1.68216"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.13194"
                        y3="1.3928"
                        z3="-1.81095"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.17559"
                        y3="-1.46503"
                        z3="1.44024"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
               </bondArray>
               <formula concise="C10H12N4O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.1319999999999</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/C10H12N4O3/c15-14(16)10-3-1-9(2-4-10)11-12-13-5-7-17-8-6-13/h1-4H,5-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,16,17,8,9,10,11,12,15,6,5,4,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.2,12.2,15.1,16.1/rA:29OO1O1NN2N2NCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;s2s3;s4;s4;s1s8;s1s9;s6;s12;s12;s7;s13s15;s14s15;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s16;s17;/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-17605.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=000280475.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,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000280475</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="29">0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">10 11 7 7 5 8 9 6 12 15 10 18 19 11 20 21 22 23 24 25 13 14 16 26 17 27 16 17 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.443 1.44 1.2215 1.2216 1.3384 1.496 1.4966 1.2751 1.4325 1.4727 1.5349 1.1138 1.1138 1.538 1.113 1.1152 1.1043 1.1056 1.106 1.1044 1.4131 1.4103 1.3889 1.0914 1.3912 1.0908 1.4073 1.405 1.0963 1.0962</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">10 5 5 8 4 5 2 2 3 4 4 4 10 10 18 4 4 4 11 11 20 1 1 1 8 8 22 1 1 1 9 9 24 6 6 13 12 12 16 12 12 17 7 7 16 13 13 15 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 4 4 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">11 8 9 9 6 12 3 15 15 10 18 19 18 19 19 11 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 13 14 14 16 26 26 17 27 27 16 17 17 15 28 28 15 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">113.3026 124.3464 113.4638 112.8254 118.7209 117.8147 124.5108 117.7616 117.7276 110.6733 106.9766 110.5413 110.6426 110.9767 106.8888 110.6469 110.688 106.6219 111.0745 110.5594 107.0985 110.3422 109.3829 102.1513 112.1544 112.3031 110.0386 110.4974 102.2891 109.3783 112.1322 112.1049 109.9903 115.569 123.6915 120.5796 119.6005 119.7404 120.6581 119.6901 120.0712 120.2386 119.4107 119.4847 121.1046 119.5512 120.928 119.5207 119.4739 120.8857 119.6403</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">11 11 11 10 10 10 8 9 5 5 5 9 9 9 5 5 5 8 8 8 4 5 5 2 2 3 3 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 6 6 14 14 6 6 13 13 12 12 26 26 12 12 27 27 7 7 17 17 7 7 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">10 10 10 11 11 11 5 5 8 8 8 8 8 8 9 9 9 9 9 9 6 12 12 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">8 22 23 9 24 25 6 6 10 18 19 10 18 19 11 20 21 11 20 21 12 13 14 16 17 16 17 1 22 23 1 22 23 1 22 23 1 24 25 1 24 25 1 24 25 16 26 16 26 17 27 17 27 15 28 15 28 15 29 15 29 13 28 13 28 14 29 14 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">59.2959 -64.5381 178.8901 -59.0787 -178.6217 64.7943 -11.0423 -155.0221 -92.4179 146.974 30.9488 51.7595 -68.8486 175.1262 96.7566 -26.8194 -142.9692 -51.4547 -175.0307 68.8194 -167.1445 -146.2294 38.354 0.182 -179.8358 -179.8652 0.117 -54.1134 68.1035 -167.3622 64.2875 -173.4956 -48.9613 -177.2283 -55.0114 69.5229 53.6678 167.0804 -68.6197 177.0208 -69.5666 54.7332 -64.2246 49.188 173.4878 -175.5466 4.0909 0.0241 179.6617 175.1062 -4.8656 -0.0909 179.9373 -0.006 179.9909 -179.6401 0.3568 0.1378 -179.9577 -179.8905 0.014 -179.9632 0.0399 0.0549 -179.942 179.8965 -0.0092 -0.1215 179.9727</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">160</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8001 NPrTT= 41434 LenC2= 6796 LenP2D= 22454.</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= 194 RedAO= T EigKep= 5.54D-04 NBF= 194</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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 16 out of a maximum of 160</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="81">0.00137 0.00574 0.00662 0.00734 0.00891 0.01594 0.01634 0.01910 0.01983 0.02050 0.02057 0.02108 0.02113 0.02136 0.02147 0.02987 0.03269 0.04105 0.05007 0.05057 0.05464 0.05571 0.05828 0.06241 0.06369 0.08757 0.08910 0.08975 0.09029 0.09358 0.10928 0.11547 0.11771 0.12974 0.15856 0.15967 0.15994 0.16005 0.17133 0.17586 0.21938 0.22668 0.22876 0.23739 0.24619 0.24901 0.25001 0.25206 0.26008 0.26609 0.27674 0.29138 0.31077 0.31774 0.32065 0.32128 0.32236 0.32377 0.33046 0.33094 0.33224 0.33237 0.34100 0.34136 0.34650 0.34709 0.35493 0.36359 0.38011 0.39840 0.40823 0.41667 0.42576 0.44053 0.44333 0.46277 0.47964 0.56219 0.73202 0.89912 0.94708</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.59985827D-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">0.00183289 0.00000145 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000321 0.00000308 0.00000308</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="150">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="150">2.78391 2.78057 2.44703 2.44764 2.55874 2.80127 2.78180 2.49946 2.68954 2.78465 2.91653 2.09398 2.08321 2.91710 2.08327 2.09483 2.09919 2.08161 2.08174 2.09979 2.69128 2.70106 2.65235 2.06777 2.64854 2.06598 2.67282 2.67721 2.06524 2.06616 1.92331 2.18966 2.04079 2.04807 1.99335 1.97649 2.15900 2.06221 2.06197 1.90212 1.90101 1.88203 1.92179 1.95652 1.89927 1.90892 1.88707 1.91102 1.94855 1.90587 1.90211 1.94507 1.91667 1.84173 1.91813 1.92947 1.91135 1.92996 1.84575 1.92002 1.93256 1.92162 1.91264 2.01026 2.19012 2.08281 2.10863 2.06248 2.11207 2.09766 2.07994 2.10558 2.08057 2.08048 2.12213 2.07281 2.12710 2.08328 2.08233 2.12479 2.07606 1.06151 -1.06821 -3.12667 -1.06811 3.12216 1.05821 0.03261 3.06734 -2.38541 1.80074 -0.25765 0.86345 -1.23359 2.99121 2.35888 0.23367 -1.83654 -0.88068 -3.00588 1.20709 3.11770 3.11445 -0.02753 -0.00070 -3.14127 3.14117 0.00059 -0.92044 1.20844 -2.96286 1.16373 -2.99058 -0.87869 -3.00243 -0.87355 1.23834 0.94796 2.98794 -1.17741 3.03570 -1.20751 0.91033 -1.14296 0.89701 3.01484 -3.13940 -0.00017 0.00256 -3.14139 3.13961 -0.00094 -0.00239 3.14024 -0.00113 3.14015 -3.14029 0.00099 0.00081 -3.14128 3.14135 -0.00075 -3.14104 0.00085 -0.00049 3.14140 3.14120 0.00009 0.00065 -3.14045</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="150">0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="150">-0.00001 0.00001 0.00003 0.00003 0.00006 -0.00002 -0.00001 0.00001 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00005 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00005 -0.00006 -0.00011 0.00008 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00007 -0.00004 0.00004 0.00000 -0.00010 0.00005 -0.00005 0.00004 0.00000 -0.00001 -0.00002 0.00006 -0.00002 -0.00002 -0.00003 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00004 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00005 0.00007 -0.00007 -0.00009 -0.00007 0.00061 -0.00115 -0.00205 -0.00216 -0.00205 -0.00028 -0.00039 -0.00029 0.00181 0.00182 0.00185 0.00020 0.00020 0.00024 -0.00056 -0.00074 -0.00078 -0.00009 -0.00007 -0.00006 -0.00004 0.00013 0.00013 0.00011 0.00026 0.00026 0.00024 0.00016 0.00016 0.00014 -0.00002 -0.00004 -0.00001 -0.00005 -0.00007 -0.00004 -0.00009 -0.00011 -0.00008 0.00004 0.00000 0.00007 0.00004 -0.00001 -0.00002 -0.00006 -0.00006 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00003 0.00003 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="150">-0.00001 0.00001 -0.00005 -0.00005 -0.00001 0.00000 0.00000 -0.00007 0.00001 0.00004 0.00006 -0.00001 -0.00002 0.00004 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00003 0.00000 0.00010 0.00012 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00004 -0.00004 0.00000 -0.00003 -0.00004 0.00000 -0.00003 0.00006 0.00002 -0.00001 0.00000 -0.00001 0.00008 0.00000 -0.00005 -0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00000 0.00005 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00006 -0.00004 -0.00001 -0.00002 -0.00019 0.00008 0.00031 0.00034 0.00034 0.00003 0.00006 0.00006 -0.00035 -0.00040 -0.00038 -0.00010 -0.00015 -0.00012 -0.00036 -0.00142 -0.00091 0.00004 -0.00002 0.00000 -0.00005 0.00005 0.00005 -0.00001 0.00006 0.00005 0.00000 0.00000 -0.00001 -0.00006 0.00009 0.00009 0.00008 0.00010 0.00009 0.00009 0.00014 0.00014 0.00013 0.00020 0.00026 -0.00027 -0.00022 -0.00019 -0.00027 0.00033 0.00026 0.00006 0.00010 0.00000 0.00004 -0.00018 -0.00015 -0.00011 -0.00008 0.00004 0.00001 0.00010 0.00006 0.00002 -0.00001 -0.00004 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="150">-0.00002 0.00003 -0.00002 -0.00002 0.00005 -0.00002 -0.00001 -0.00006 0.00004 0.00004 0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00004 -0.00009 -0.00011 0.00007 0.00010 0.00009 0.00001 0.00000 -0.00001 0.00003 0.00009 0.00000 0.00001 0.00000 -0.00013 0.00001 -0.00005 0.00001 0.00006 0.00001 -0.00003 0.00005 -0.00002 0.00006 -0.00003 -0.00005 -0.00002 -0.00004 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00011 -0.00010 -0.00009 0.00041 -0.00106 -0.00173 -0.00182 -0.00172 -0.00025 -0.00033 -0.00023 0.00146 0.00141 0.00148 0.00010 0.00005 0.00012 -0.00091 -0.00217 -0.00170 -0.00005 -0.00009 -0.00006 -0.00010 0.00018 0.00017 0.00010 0.00032 0.00031 0.00024 0.00016 0.00015 0.00008 0.00007 0.00005 0.00007 0.00005 0.00003 0.00005 0.00005 0.00003 0.00005 0.00024 0.00025 -0.00020 -0.00018 -0.00021 -0.00028 0.00028 0.00020 0.00002 0.00006 0.00000 0.00004 -0.00018 -0.00016 -0.00010 -0.00008 0.00004 0.00001 0.00008 0.00005 0.00004 0.00001 0.00000 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="150">2.78389 2.78060 2.44701 2.44762 2.55878 2.80125 2.78179 2.49940 2.68958 2.78470 2.91656 2.09400 2.08319 2.91709 2.08325 2.09485 2.09918 2.08163 2.08174 2.09978 2.69126 2.70107 2.65235 2.06777 2.64855 2.06597 2.67281 2.67719 2.06524 2.06616 1.92327 2.18957 2.04067 2.04814 1.99344 1.97658 2.15900 2.06221 2.06197 1.90215 1.90110 1.88203 1.92180 1.95652 1.89914 1.90892 1.88701 1.91103 1.94861 1.90588 1.90208 1.94513 1.91665 1.84179 1.91810 1.92943 1.91133 1.92992 1.84574 1.92002 1.93257 1.92165 1.91264 2.01029 2.19009 2.08280 2.10863 2.06249 2.11207 2.09767 2.07993 2.10558 2.08057 2.08047 2.12215 2.07281 2.12709 2.08329 2.08231 2.12481 2.07607 1.06151 -1.06820 -3.12666 -1.06823 3.12206 1.05811 0.03302 3.06628 -2.38714 1.79892 -0.25936 0.86320 -1.23392 2.99098 2.36034 0.23509 -1.83507 -0.88058 -3.00583 1.20720 3.11679 3.11229 -0.02923 -0.00075 -3.14136 3.14111 0.00050 -0.92026 1.20861 -2.96276 1.16405 -2.99027 -0.87846 -3.00227 -0.87340 1.23841 0.94804 2.98799 -1.17734 3.03575 -1.20748 0.91038 -1.14291 0.89704 3.01490 -3.13916 0.00009 0.00237 -3.14158 3.13940 -0.00123 -0.00211 3.14044 -0.00111 3.14021 -3.14029 0.00104 0.00063 -3.14144 3.14125 -0.00082 -3.14100 0.00086 -0.00041 3.14144 3.14123 0.00011 0.00065 -3.14048</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">0.000035 0.000006 0.006993 0.001833</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">-4.917442e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">10 11 7 7 5 8 9 6 12 15 10 18 19 11 20 21 22 23 24 25 13 14 16 26 17 27 16 17 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.4732 1.4714 1.2949 1.2952 1.354 1.4824 1.4721 1.3227 1.4232 1.4736 1.5434 1.1081 1.1024 1.5437 1.1024 1.1085 1.1108 1.1015 1.1016 1.1112 1.4242 1.4293 1.4036 1.0942 1.4015 1.0933 1.4144 1.4167 1.0929 1.0934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">10 5 5 8 4 5 2 2 3 4 4 4 10 10 18 4 4 4 11 11 20 1 1 1 8 8 22 1 1 1 9 9 24 6 6 13 12 12 16 12 12 17 7 7 16 13 13 15 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 4 4 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">11 8 9 9 6 12 3 15 15 10 18 19 18 19 19 11 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 13 14 14 16 26 26 17 27 27 16 17 17 15 28 28 15 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">110.1976 125.4583 116.9284 117.3458 114.2105 113.2444 123.7015 118.1562 118.1424 108.9832 108.9197 107.8327 110.1107 112.1004 108.8201 109.3729 108.1209 109.4934 111.6436 109.1985 108.9829 111.4444 109.817 105.5234 109.9007 110.5507 109.5121 110.5783 105.7538 110.0088 110.7276 110.1006 109.5863 115.1796 125.4844 119.336 120.8156 118.1713 121.0129 120.1872 119.1718 120.641 119.208 119.2029 121.5891 118.763 121.8738 119.3631 119.3089 121.7414 118.9497</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">11 11 11 10 10 10 8 9 5 5 5 9 9 9 5 5 5 8 8 8 4 5 5 2 2 3 3 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 6 6 14 14 6 6 13 13 12 12 26 26 12 12 27 27 7 7 17 17 7 7 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">10 10 10 11 11 11 5 5 8 8 8 8 8 8 9 9 9 9 9 9 6 12 12 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">8 22 23 9 24 25 6 6 10 18 19 10 18 19 11 20 21 11 20 21 12 13 14 16 17 16 17 1 22 23 1 22 23 1 22 23 1 24 25 1 24 25 1 24 25 16 26 16 26 17 27 17 27 15 28 15 28 15 29 15 29 13 28 13 28 14 29 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">60.8201 -61.2038 -179.145 -61.1984 178.8866 60.6308 1.8685 175.7458 -136.6738 103.1748 -14.762 49.4719 -70.6795 171.3837 135.1539 13.3885 -105.2262 -50.459 -172.2244 69.1609 178.6312 178.4449 -1.5775 -0.0402 -179.9817 179.9756 0.0341 -52.7372 69.2383 -169.7593 66.6767 -171.3479 -50.3454 -172.0265 -50.051 70.9514 54.3144 171.1963 -67.4608 173.933 -69.185 52.1579 -65.487 51.3949 172.7379 -179.8741 -0.0095 0.1468 -179.9885 179.8863 -0.054 -0.137 179.9227 -0.0648 179.9176 -179.9256 0.0568 0.0465 -179.9822 179.9859 -0.0428 -179.9684 0.0487 -0.0283 179.9888 179.9774 0.0053 0.0373</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="5.240214"
                                 y3="0.13865"
                                 z3="-0.706448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.290219"
                                 y3="0.469426"
                                 z3="-1.21058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.314055"
                                 y3="-0.953718"
                                 z3="0.417051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.900232"
                                 y3="-0.198932"
                                 z3="0.892725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.646048"
                                 y3="-0.474726"
                                 z3="0.515365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.875685"
                                 y3="0.490218"
                                 z3="0.197255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.738785"
                                 y3="-0.187992"
                                 z3="-0.341271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.549811"
                                 y3="1.14087"
                                 z3="0.748217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.852018"
                                 y3="-1.332492"
                                 z3="0.67144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.309274"
                                 y3="1.234178"
                                 z3="-0.582335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.608372"
                                 y3="-1.154317"
                                 z3="-0.655796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.524156"
                                 y3="0.214001"
                                 z3="0.07021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.205365"
                                 y3="0.958443"
                                 z3="-0.918972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.22931"
                                 y3="-0.661189"
                                 z3="0.922043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.279673"
                                 y3="-0.049001"
                                 z3="-0.197854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.58159"
                                 y3="0.825691"
                                 z3="-1.051164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.60791"
                                 y3="-0.791025"
                                 z3="0.788193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.248119"
                                 y3="1.258163"
                                 z3="1.607995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.79275"
                                 y3="1.953443"
                                 z3="0.833049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.315603"
                                 y3="-2.307339"
                                 z3="0.698652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.562385"
                                 y3="-1.325023"
                                 z3="1.531076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.628005"
                                 y3="1.236444"
                                 z3="-1.451413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.978089"
                                 y3="2.113659"
                                 z3="-0.622943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.471043"
                                 y3="-1.841314"
                                 z3="-0.739231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.945409"
                                 y3="-1.27273"
                                 z3="-1.53106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.646821"
                                 y3="1.635896"
                                 z3="-1.567157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.694946"
                                 y3="-1.232653"
                                 z3="1.682162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.131941"
                                 y3="1.392796"
                                 z3="-1.810952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.175587"
                                 y3="-1.465029"
                                 z3="1.440242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                        </bondArray>
                        <formula concise="C10H12N4O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.1319999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N4O3/c15-14(16)10-3-1-9(2-4-10)11-12-13-5-7-17-8-6-13/h1-4H,5-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,16,17,8,9,10,11,12,15,6,5,4,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.2,12.2,15.1,16.1/rA:29OO1O1NN2N2NCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;s2s3;s4;s4;s1s8;s1s9;s6;s12;s12;s7;s13s15;s14s15;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7161515 0.1578647 0.1514330</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            size="194">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="194">1.13234 0.85941 0.94630 0.88126 1.13336 0.94734 1.35346 0.36246 0.12427 0.48884 1.13259 0.85895 0.98084 0.90651 1.28166 1.06247 1.00806 0.38174 0.31526 0.26790 1.13259 0.85895 0.98083 0.90633 1.27333 1.01582 1.06309 0.37697 0.28766 0.30028 1.15940 0.83084 0.84726 0.69616 0.90172 0.95913 1.15027 0.03029 0.09878 0.39352 1.15995 0.83009 0.90978 0.81262 0.87604 1.14535 0.82806 -0.00143 0.19914 0.23605 1.15969 0.83031 0.87892 0.82209 0.92389 1.08498 0.91059 0.08458 0.20609 0.27728 1.15949 0.83052 0.90081 0.55839 1.03325 0.97742 0.97501 0.19164 0.18661 0.15193 1.17429 0.81424 0.73451 0.62970 0.92067 0.81505 0.91039 0.15592 0.12646 0.11514 1.17433 0.81420 0.73779 0.61631 0.87403 0.84746 0.91184 0.12879 0.13590 0.11857 1.17438 0.81421 0.74970 0.58408 0.86776 0.82069 0.91424 0.15928 0.10532 0.11346 1.17438 0.81421 0.74958 0.58428 0.92384 0.76630 0.91353 0.18571 0.07346 0.11518 1.17443 0.81399 0.77495 0.34642 0.84447 0.85366 0.87257 0.00721 0.03910 0.01830 1.17435 0.81406 0.75268 0.55236 0.92458 0.84553 0.86049 0.05512 0.19531 0.17496 1.17433 0.81408 0.75194 0.53396 0.92316 0.83462 0.87824 0.05702 0.16195 0.18658 1.17435 0.81401 0.76754 0.35107 0.78279 0.90007 0.91076 -0.03138 0.02029 -0.02973 1.17437 0.81406 0.75522 0.54499 0.93388 0.82891 0.86268 0.09405 0.16526 0.16733 1.17437 0.81405 0.75555 0.55163 0.93413 0.83549 0.85351 0.08793 0.18307 0.15177 0.50676 0.25637 0.50021 0.24186 0.50348 0.25034 0.50790 0.26417 0.51461 0.26951 0.51271 0.25568 0.51264 0.25494 0.51459 0.27621 0.51262 0.23148 0.51217 0.22717 0.50674 0.21062 0.50641 0.21176</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">7.4367 0.0313 0.8846</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.4892</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-130.7765 -92.2170 -96.0592</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.3575 1.2075 -1.7863</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-24.4256 14.1339 10.2917 -4.3575 1.2075 -1.7863</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">167.1154 5.5862 8.9581 18.3918 -0.5678 49.4942 -5.8907 1.4401 0.6919 -0.0092</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9394.6604 -520.3942 -450.6193 -207.8159 -60.1326 -30.1145 73.7860 -110.0968 73.2473 -1225.3172 -1362.2739 -148.1621 77.8978 -35.7921 -4.3017</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="5.631185"
                                 y3="-0.016888"
                                 z3="-0.245466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.598183"
                                 y3="0.783462"
                                 z3="-0.489739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.330652"
                                 y3="-1.396116"
                                 z3="0.137608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.861926"
                                 y3="-0.103951"
                                 z3="0.399569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.534208"
                                 y3="-0.369548"
                                 z3="0.402398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.776783"
                                 y3="0.647596"
                                 z3="0.026706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.859246"
                                 y3="-0.225371"
                                 z3="-0.153536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.477175"
                                 y3="1.20079"
                                 z3="0.058195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.754584"
                                 y3="-1.162342"
                                 z3="0.899513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.703072"
                                 y3="0.956278"
                                 z3="-0.846983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.957625"
                                 y3="-1.311322"
                                 z3="-0.056204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.611963"
                                 y3="0.336742"
                                 z3="0.007451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.468955"
                                 y3="1.41382"
                                 z3="-0.358215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.181536"
                                 y3="-0.936753"
                                 z3="0.318598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.399641"
                                 y3="-0.030511"
                                 z3="-0.098693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.860491"
                                 y3="1.238807"
                                 z3="-0.412799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.570132"
                                 y3="-1.119486"
                                 z3="0.266188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.788992"
                                 y3="1.706662"
                                 z3="0.993462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.709843"
                                 y3="1.815832"
                                 z3="-0.439987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.173169"
                                 y3="-2.09632"
                                 z3="0.969976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.122565"
                                 y3="-0.889634"
                                 z3="1.909002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.37121"
                                 y3="0.594049"
                                 z3="-1.843291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.285558"
                                 y3="1.88337"
                                 z3="-0.96785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.716826"
                                 y3="-1.983386"
                                 z3="0.374485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.619487"
                                 y3="-1.710864"
                                 z3="-1.036359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.012667"
                                 y3="2.38032"
                                 z3="-0.592717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.521078"
                                 y3="-1.762049"
                                 z3="0.597734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.534169"
                                 y3="2.053517"
                                 z3="-0.689896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.032799"
                                 y3="-2.082305"
                                 z3="0.499349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                        </bondArray>
                        <formula concise="C10H12N4O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.1319999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N4O3/c15-14(16)10-3-1-9(2-4-10)11-12-13-5-7-17-8-6-13/h1-4H,5-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,16,17,8,9,10,11,12,15,6,5,4,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.2,12.2,15.1,16.1/rA:29OO1O1NN2N2NCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;s2s3;s4;s4;s1s8;s1s9;s6;s12;s12;s7;s13s15;s14s15;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 11.260503 0.000000 11.054903 2.283790 0.000000 2.844722 8.552883 8.297990 0.000000 4.162849 7.279859 6.946241 1.354025 0.000000 4.907222 6.397294 6.441259 2.247592 1.322656 0.000000 10.492905 1.294915 1.295235 7.741909 6.419198 5.706083 0.000000 2.492932 9.101456 9.183030 1.482369 2.521816 2.756652 8.460182 0.000000 2.478845 9.653518 9.120123 1.472064 2.409504 3.592347 8.728395 2.523720 0.000000 1.473183 10.308896 10.352719 2.463290 3.655197 4.034149 9.659973 1.543359 2.904897 0.000000 1.471415 10.770383 10.290452 2.461184 3.580089 4.617756 9.877232 2.918137 1.543664 2.414982 0.000000 6.258268 5.030819 5.028495 3.523616 2.293661 1.423242 4.287342 4.179737 4.702101 5.418808 5.808655 0.000000 7.243730 4.179135 4.801488 4.651279 3.574622 2.403873 3.771328 4.968197 5.958510 6.208233 6.987027 1.424165 0.000000 6.897644 4.808255 4.178389 4.129128 2.775610 2.535819 3.775516 5.132298 4.975302 6.290529 6.161986 1.429341 2.462901 0.000000 9.032029 2.376774 2.376872 6.281789 4.970805 4.232974 1.473576 6.987940 7.311661 8.196807 8.454950 2.813768 2.425076 2.432159 0.000000 8.585647 2.776367 3.653418 5.933717 4.750235 3.711127 2.491195 6.355257 7.158693 7.581281 8.231237 2.458904 1.403561 2.843746 1.414394 0.000000 8.290905 3.655370 2.777324 5.527780 4.174514 3.792330 2.493121 6.480498 6.356490 7.645093 7.537099 2.453970 2.831980 1.401548 1.416718 2.471209 0.000000 2.810559 9.548363 9.670968 2.119075 3.121546 3.336111 8.935344 1.108089 2.870747 2.187660 3.402312 4.713523 5.436800 5.670029 7.475762 6.812642 6.996749 0.000000 3.454119 8.372070 8.677545 2.100845 2.620614 2.306361 7.844723 1.102388 3.428594 2.208493 3.870259 3.663647 4.198887 4.826490 6.391499 5.600208 6.082180 1.797570 0.000000 3.441392 9.346685 8.573103 2.095655 2.447464 3.763177 8.323606 3.434341 1.102417 3.867854 2.203077 4.601464 5.969463 4.553279 6.972191 7.031372 5.868137 3.852591 4.184208 0.000000 2.771165 10.151165 9.631079 2.117758 3.039727 4.135260 9.239494 2.865640 1.108535 3.367467 2.176507 5.247443 6.458427 5.537608 7.832785 7.660555 6.895206 2.773128 3.851374 1.799782 0.000000 2.124576 10.062642 10.100041 2.792054 3.744358 4.052118 9.419556 2.187026 3.314832 1.110844 2.677312 5.321980 6.081530 6.152244 7.988731 7.399968 7.454417 3.102266 2.494425 4.072819 4.042629 0.000000 2.062105 10.949621 11.166063 3.419543 4.585394 4.779678 10.393601 2.188363 3.886809 1.101543 3.338367 6.174465 6.798204 7.171565 8.935941 8.190339 8.500109 2.473395 2.630115 4.904619 4.161536 1.806869 0.000000 2.063683 11.680400 11.065612 3.418092 4.483251 5.607766 10.734185 3.905772 2.190927 3.340854 1.101612 6.750650 7.982062 6.977533 9.335287 9.196342 8.332570 4.209053 4.913183 2.614871 2.468340 3.656827 4.115781 0.000000 2.125700 10.531915 10.024097 2.780842 3.658975 4.632366 9.634960 3.313707 2.190100 2.675163 1.111160 5.714044 6.876966 6.007248 8.246770 8.064705 7.330551 4.060712 4.054625 2.503156 3.097823 2.454670 3.656072 1.808011 0.000000 7.071631 4.856697 5.782718 4.708366 3.877964 2.566739 4.666762 4.687607 6.124041 5.895950 7.039919 2.167251 1.094217 3.444123 3.428382 2.179421 3.925819 5.101540 3.768164 6.324835 6.581931 5.808686 6.328928 8.078582 6.975369 0.000000 6.450342 5.782666 4.845372 3.772701 2.490264 2.795873 4.663206 5.005551 4.328048 6.063683 5.535971 2.182113 3.449414 1.093269 3.430650 3.936898 2.172886 5.546643 4.931222 3.727970 4.903463 5.953510 7.032577 6.245820 5.394283 4.337978 0.000000 9.406796 2.431719 3.976441 6.837517 5.723006 4.590691 2.690138 7.102515 8.123662 8.311483 9.156106 3.460188 2.187312 3.936198 2.170436 1.092876 3.451292 7.522147 6.253530 8.060069 8.604766 8.121292 8.825746 10.149404 8.987364 2.544448 5.029439 0.000000 8.937858 3.971412 2.425251 6.218651 4.878575 4.710485 2.685214 7.304320 6.861124 8.419578 8.046734 3.457484 3.924783 2.184522 2.168430 3.448404 1.093364 7.819031 7.003982 6.223803 7.389778 8.214023 9.331361 8.751075 7.813696 5.018821 2.533967 4.332517 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8712855 0.1490833 0.1401856</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= 184 184 184 184 184 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8001 NPrTT= 41434 LenC2= 6717 LenP2D= 22149.</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= 194 RedAO= T EigKep= 5.73D-04 NBF= 194</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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= 183 184 184 184 184 MxSgAt= 29 MxSgA2= 29.</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">-831.391119822077</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.507951468530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.116831646453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.670871913885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.162920445355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.101414468109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.569457445776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.662607242624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.561192774515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.728862014161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066254771537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.729785383035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000923368874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.730182398655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000397015620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.730310384867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000127986212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.730327520052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017135185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.730299701856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000027818195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.730299269691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000432166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.730299907454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000637764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.730299937851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.730300011406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.730300022733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.730300024100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.730300024198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.730300024227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-831.730300024</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.288261442575e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.216814121360e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.419335113138e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=182739254.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      133844 IEndB=      133844 NGot=   402653184 MDV=   223621271</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   223621271 LenY=   223583194</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=  18915 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">2.92581732e+00 1.23068645e-02 3.48043125e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020512842 0.003077925 -0.002463217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041819021 0.053377235 -0.070050589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043786297 -0.061656153 0.061459578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024276482 0.001792164 -0.010169386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011704107 -0.043738343 0.007743729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019163653 0.036303710 -0.007681170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.070156203 0.006937280 0.007369403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006308346 0.014237428 0.012605763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000587251 -0.007746100 0.016187664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005360216 0.007757554 -0.001250202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006750252 -0.006622424 0.000405249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024286473 0.003323699 -0.002282484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003354950 0.003494602 -0.000372348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006295193 -0.004862479 0.004497143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009125966 0.000896076 0.000833214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011766941 0.005182246 -0.009575574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010902102 -0.007440930 0.005520763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001167465 -0.002462331 -0.005608513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000687830 -0.008393133 -0.001729504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001788526 0.008816547 -0.000774831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000843852 0.000714167 -0.006716281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005537543 0.002343083 -0.000802292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007552861 0.003420559 0.001491716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006569057 -0.005339630 0.001173786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005537045 -0.003781672 -0.001431066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002091413 0.000854831 0.000326824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002435574 -0.000255924 0.001381147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000092192 -0.001627981 0.001531174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000207136 0.001397996 -0.001619698</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.070156203</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019078367</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-831.755657120413</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.755830524202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000173403789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.755828828094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001696108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.755830883858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002055764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.755732371714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000098512144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.755713303166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000019068548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.755732229150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018925984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.755733306938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001077788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.755733411833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000104895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.755733470250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.755733471940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.755733472132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.755733472123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.755733472158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</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">-831.755733472</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.280630262584e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.179537600950e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.401290236067e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=182739254.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      133844 IEndB=      133844 NGot=   402653184 MDV=   223621271</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   223621271 LenY=   223583194</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=  18915 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="194">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194</array>
                     <array dataType="xsd:string" dictRef="x:label" size="194">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="194">-18.789898 -18.786893 -18.786868 -14.198209 -14.097103 -14.090941 -14.038469 -9.972802 -9.972022 -9.967002 -9.966117 -9.963125 -9.959260 -9.933200 -9.932871 -9.926614 -9.926008 -1.094813 -1.007551 -0.962567 -0.939176 -0.877250 -0.809379 -0.751669 -0.740271 -0.706001 -0.702325 -0.642720 -0.629069 -0.595485 -0.577058 -0.543497 -0.525215 -0.504264 -0.478442 -0.467257 -0.457052 -0.456157 -0.455800 -0.444521 -0.434686 -0.417620 -0.416700 -0.412118 -0.398467 -0.390834 -0.382854 -0.377262 -0.359607 -0.354939 -0.342376 -0.335380 -0.324585 -0.290369 -0.277102 -0.258082 -0.249054 -0.245341 -0.237804 -0.226057 -0.215771 -0.207342 -0.131377 -0.094492 -0.057259 -0.017173 0.019041 0.064616 0.067001 0.076825 0.087401 0.089438 0.091304 0.097055 0.109365 0.110964 0.118609 0.134159 0.138266 0.141096 0.146368 0.149396 0.154028 0.159843 0.167652 0.180965 0.183221 0.187180 0.188407 0.211082 0.216875 0.219012 0.229134 0.252550 0.257648 0.266719 0.269321 0.277563 0.287834 0.310175 0.312382 0.315449 0.321764 0.323053 0.325283 0.327788 0.340968 0.344500 0.347619 0.362494 0.369637 0.372827 0.379639 0.390897 0.394947 0.412812 0.420451 0.424328 0.434807 0.440533 0.452183 0.470313 0.489023 0.523030 0.527507 0.544627 0.554534 0.567523 0.594906 0.603550 0.615366 0.619483 0.634345 0.641165 0.656486 0.672647 0.686888 0.691327 0.718012 0.722589 0.744748 0.787690 0.811316 0.828425 0.854130 0.868235 0.874111 0.893054 0.899440 0.908139 0.919308 0.951085 0.961193 0.971785 1.005205 1.020310 1.031895 1.058849 1.069009 1.088130 1.099732 1.131649 1.134117 1.160971 1.175494 1.207365 1.221231 1.270330 1.306825 1.369728 1.423850 1.443282 1.456984 1.500307 1.552672 1.663375 1.751649 22.246312 22.412923 22.506044 22.529520 22.553036 22.558329 22.603088 22.609625 22.690640 22.749596 31.323712 31.360213 31.489251 31.550561 41.459730 41.488604 41.565931</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="194">29.118282 29.116695 29.117340 22.046911 22.047387 22.046388 22.045323 15.958689 15.958818 15.954696 15.957137 15.955604 15.957007 15.954294 15.954581 15.954427 15.954556 2.489124 2.068961 2.415012 2.815666 2.029709 1.629351 1.867231 1.515462 1.913847 1.637885 1.877380 1.675571 1.879467 1.507454 1.774291 1.375945 1.416929 2.347016 1.493327 1.254946 1.461160 1.522897 1.800237 1.395708 1.567251 1.964397 1.392531 1.261684 1.266153 1.316055 1.683497 1.489500 1.306181 1.260956 1.688814 1.459845 1.998845 1.569857 2.032570 1.575425 2.376828 2.145345 2.571341 2.015306 1.826423 2.341699 2.205713 1.446025 1.950218 2.132994 1.456885 2.213462 1.597970 1.504078 2.093036 1.845582 1.612097 1.572938 1.729650 1.606617 1.466935 1.410015 1.571489 1.349094 1.611037 1.532384 1.695890 1.873322 1.222260 1.702623 2.159629 1.611203 1.875689 1.318559 1.699451 2.395751 2.011302 1.281410 1.355630 1.429485 2.363883 2.030121 1.790788 1.453646 1.377330 1.599201 1.469886 2.059881 1.669707 1.651306 1.703125 2.163396 2.629429 1.770270 1.966316 1.986699 1.845571 1.584760 2.647068 2.642487 1.959462 2.039833 2.152094 2.056107 1.527884 2.141705 2.194183 2.265669 2.522056 2.114660 2.347818 2.202222 3.124960 2.293592 2.640953 2.239349 2.307694 2.209491 2.464214 2.467213 2.417130 2.368084 2.301782 2.306439 2.463242 2.514347 2.236249 2.716363 2.920811 2.596443 2.795086 2.790850 2.825041 2.895882 2.792886 2.972483 2.806741 2.730861 2.868984 3.066491 2.782460 2.839220 2.615997 2.860376 2.749125 2.749235 2.710254 2.629656 2.684483 2.743210 3.336702 2.799717 4.016916 3.351361 2.878790 3.556874 4.084605 4.862806 5.179348 5.360786 57.412289 57.408509 57.412017 57.412501 57.406243 57.375227 57.391692 57.388737 57.398623 57.382525 80.103711 80.069996 80.058216 80.049000 105.852108 105.847678 105.838778</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.280630262584D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3336.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-24T20:05:03.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O N N N N C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.229039 -0.195978 -0.195864 -0.067382 0.004338 -0.178441 0.034914 -0.396383 -0.359209 -0.303131 -0.300478 0.254917 -0.349420 -0.315880 0.340261 -0.340752 -0.341510 0.236869 0.257934 0.246183 0.227935 0.215880 0.231608 0.232417 0.209198 0.255901 0.260651 0.282633 0.281828</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="57">-14.09094 -14.03847 -9.97280 -9.97202 -9.96700 -9.96612 -9.96313 -9.95926 -9.93320 -9.93287 -9.92661 -9.92601 -1.09481 -1.00755 -0.96257 -0.93918 -0.87725 -0.80938 -0.75167 -0.74027 -0.70600 -0.70232 -0.64272 -0.62907 -0.59548 -0.57706 -0.54350 -0.52522 -0.50426 -0.47844 -0.46726 -0.45705 -0.45616 -0.45580 -0.44452 -0.43469 -0.41762 -0.41670 -0.41212 -0.39847 -0.39083 -0.38285 -0.37726 -0.35961 -0.35494 -0.34238 -0.33538 -0.32458 -0.29037 -0.27710 -0.25808 -0.24905 -0.24534 -0.23780 -0.22606 -0.21577 -0.20734</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="132">-0.13138 -0.09449 -0.05726 -0.01717 0.01904 0.06462 0.06700 0.07682 0.08740 0.08944 0.09130 0.09705 0.10937 0.11096 0.11861 0.13416 0.13827 0.14110 0.14637 0.14940 0.15403 0.15984 0.16765 0.18096 0.18322 0.18718 0.18841 0.21108 0.21688 0.21901 0.22913 0.25255 0.25765 0.26672 0.26932 0.27756 0.28783 0.31018 0.31238 0.31545 0.32176 0.32305 0.32528 0.32779 0.34097 0.34450 0.34762 0.36249 0.36964 0.37283 0.37964 0.39090 0.39495 0.41281 0.42045 0.42433 0.43481 0.44053 0.45218 0.47031 0.48902 0.52303 0.52751 0.54463 0.55453 0.56752 0.59491 0.60355 0.61537 0.61948 0.63435 0.64116 0.65649 0.67265 0.68689 0.69133 0.71801 0.72259 0.74475 0.78769 0.81132 0.82843 0.85413 0.86823 0.87411 0.89305 0.89944 0.90814 0.91931 0.95109 0.96119 0.97179 1.00520 1.02031 1.03190 1.05885 1.06901 1.08813 1.09973 1.13165 1.13412 1.16097 1.17549 1.20736 1.22123 1.27033 1.30683 1.36973 1.42385 1.44328 1.45698 1.50031 1.55267 1.66338 1.75165 22.24631 22.41292 22.50604 22.52952 22.55304 22.55833 22.60309 22.60962 22.69064 22.74960 31.32371 31.36021 31.48925 31.55056 41.45973 41.48860 41.56593</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="194">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="194">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="194">-18.78990 -18.78689 -18.78687 -14.19821 -14.09710 -14.09094 -14.03847 -9.97280 -9.97202 -9.96700 -9.96612 -9.96313 -9.95926 -9.93320 -9.93287 -9.92661 -9.92601 -1.09481 -1.00755 -0.96257 -0.93918 -0.87725 -0.80938 -0.75167 -0.74027 -0.70600 -0.70232 -0.64272 -0.62907 -0.59548 -0.57706 -0.54350 -0.52522 -0.50426 -0.47844 -0.46726 -0.45705 -0.45616 -0.45580 -0.44452 -0.43469 -0.41762 -0.41670 -0.41212 -0.39847 -0.39083 -0.38285 -0.37726 -0.35961 -0.35494 -0.34238 -0.33538 -0.32458 -0.29037 -0.27710 -0.25808 -0.24905 -0.24534 -0.23780 -0.22606 -0.21577 -0.20734 -0.13138 -0.09449 -0.05726 -0.01717 0.01904 0.06462 0.06700 0.07682 0.08740 0.08944 0.09130 0.09705 0.10937 0.11096 0.11861 0.13416 0.13827 0.14110 0.14637 0.14940 0.15403 0.15984 0.16765 0.18096 0.18322 0.18718 0.18841 0.21108 0.21688 0.21901 0.22913 0.25255 0.25765 0.26672 0.26932 0.27756 0.28783 0.31018 0.31238 0.31545 0.32176 0.32305 0.32528 0.32779 0.34097 0.34450 0.34762 0.36249 0.36964 0.37283 0.37964 0.39090 0.39495 0.41281 0.42045 0.42433 0.43481 0.44053 0.45218 0.47031 0.48902 0.52303 0.52751 0.54463 0.55453 0.56752 0.59491 0.60355 0.61537 0.61948 0.63435 0.64116 0.65649 0.67265 0.68689 0.69133 0.71801 0.72259 0.74475 0.78769 0.81132 0.82843 0.85413 0.86823 0.87411 0.89305 0.89944 0.90814 0.91931 0.95109 0.96119 0.97179 1.00520 1.02031 1.03190 1.05885 1.06901 1.08813 1.09973 1.13165 1.13412 1.16097 1.17549 1.20736 1.22123 1.27033 1.30683 1.36973 1.42385 1.44328 1.45698 1.50031 1.55267 1.66338 1.75165 22.24631 22.41292 22.50604 22.52952 22.55304 22.55833 22.60309 22.60962 22.69064 22.74960 31.32371 31.36021 31.48925 31.55056 41.45973 41.48860 41.56593</array>
                        <matrix cols="194"
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                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  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>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="194">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="194">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="194">1.13244 0.85934 0.95138 0.90183 1.12947 0.97317 1.29566 0.37949 0.17777 0.44485 1.13276 0.85884 0.99000 0.93074 1.21284 1.03713 1.03691 0.37273 0.28460 0.36516 1.13276 0.85884 0.98999 0.93058 1.30844 0.93317 1.04527 0.42444 0.22839 0.36988 1.15929 0.83101 0.83668 0.67804 0.90792 0.99092 1.13567 0.04522 0.13101 0.36299 1.16009 0.82994 0.91522 0.86643 0.85589 1.08981 0.85462 -0.00708 0.20039 0.25219 1.15984 0.83011 0.88981 0.84501 0.91663 1.04904 0.91250 0.09530 0.18035 0.29439 1.15966 0.83047 0.89383 0.64834 1.00434 0.94301 0.96146 0.17477 0.06809 0.29586 1.17427 0.81426 0.73634 0.61558 0.91157 0.80805 0.93459 0.10041 0.09451 0.17518 1.17430 0.81424 0.73938 0.60140 0.87413 0.86193 0.91248 0.08934 0.13890 0.13912 1.17441 0.81420 0.74648 0.60659 0.83578 0.86186 0.88995 0.09781 0.13647 0.13227 1.17441 0.81420 0.74652 0.60474 0.88452 0.76929 0.93485 0.12474 0.07978 0.15832 1.17444 0.81402 0.77502 0.36129 0.85098 0.92691 0.78468 0.00523 -0.06637 0.18775 1.17438 0.81407 0.75344 0.55910 0.91784 0.92596 0.77109 0.03593 0.14889 0.22869 1.17435 0.81410 0.75073 0.54996 0.92816 0.91663 0.77777 0.02753 0.10556 0.22858 1.17438 0.81403 0.76818 0.35894 0.77483 0.94442 0.85803 -0.07023 -0.19118 0.19274 1.17439 0.81407 0.75604 0.55420 0.94020 0.91788 0.75598 0.11070 0.10733 0.21142 1.17439 0.81404 0.75480 0.56606 0.92539 0.93386 0.75339 0.07759 0.13271 0.21054 0.50857 0.25084 0.50154 0.22261 0.50776 0.24758 0.50996 0.25425 0.51197 0.28344 0.51398 0.25376 0.51414 0.25452 0.51181 0.28411 0.51147 0.23505 0.51091 0.21928 0.50698 0.20744 0.50687 0.21023</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O N N N N C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.245391 -0.221716 -0.221759 -0.078756 -0.017497 -0.172983 0.020176 -0.364769 -0.345225 -0.295838 -0.291366 0.186058 -0.329394 -0.273383 0.375860 -0.342198 -0.342770 0.240591 0.275855 0.244660 0.235793 0.204592 0.232262 0.231342 0.204084 0.253481 0.269810 0.285580 0.282899</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.32979054e+00 -5.62578191e-03 1.08408784e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">8.4635 -0.0143 0.2755</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.4680</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-137.9006 -90.1975 -97.0851</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.1015 -0.2692 -2.7865</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-29.5062 18.1969 11.3093 -6.1015 -0.2692 -2.7865</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">188.6210 5.5066 3.6063 25.6574 4.3690 16.8484 0.8262 -0.1313 0.0302 -8.9381</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10534.9685 -646.1733 -227.0866 -162.0054 -78.2651 -15.6364 60.3364 -49.7173 84.2364 -1385.8662 -1341.7662 -151.4191 2.8527 -12.6799 7.5528</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">-831.7557335</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.42E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.244E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-21.9371427,13.5289403,8.4082024,-4.5363007,-0.2001435,-2.0717135</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H12N4O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">3.3297905 -0.0056258 0.1084088</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="5.63118492"
                        y3="-0.01688776"
                        z3="-0.24546629">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000335 -0.000003049 0.000003552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000010773 -0.000006493 -0.000003392</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000006696 0.000017317 -0.000006562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000000280 -0.000027768 0.000004091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000002328 0.000044635 0.000001840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000000651 -0.000037337 0.000017822</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000035498 0.000002899 0.000000604</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000015008 0.000008866 -0.000000020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000006772 -0.000009593 0.000011058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000020990 -0.000017255 -0.000005897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000005737 -0.000003599 -0.000006383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000003951 0.000008660 -0.000054884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000005126 -0.000000148 0.000015709</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001815 0.000006828 0.000013488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000030383 -0.000000423 -0.000002130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000003307 0.000001836 0.000000247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000018025 0.000003188 -0.000003707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000375 0.000002165 -0.000005483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000009378 -0.000005597 0.000006684</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002439 0.000009545 0.000006124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000003836 0.000003510 0.000003109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000003624 -0.000003452 0.000007174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001379 0.000005100 -0.000003038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003280 -0.000004774 0.000004993</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000051 -0.000006092 0.000005698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000002907 0.000001474 -0.000004897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000004957 0.000003678 0.000002662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000003463 0.000002901 -0.000007899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001476 0.000002977 -0.000000561</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.59818272"
                        y3="0.7834621"
                        z3="-0.48973862"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.33065176"
                        y3="-1.39611637"
                        z3="0.13760768"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.861926"
                        y3="-0.10395145"
                        z3="0.39956882"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.53420839"
                        y3="-0.36954782"
                        z3="0.40239826"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.77678329"
                        y3="0.64759609"
                        z3="0.02670609"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.85924582"
                        y3="-0.22537101"
                        z3="-0.15353646"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.47717479"
                        y3="1.20079004"
                        z3="0.05819472"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.75458356"
                        y3="-1.16234169"
                        z3="0.89951263"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.70307215"
                        y3="0.95627813"
                        z3="-0.84698263"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.95762506"
                        y3="-1.31132186"
                        z3="-0.05620394"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.61196294"
                        y3="0.33674187"
                        z3="0.00745128"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.46895497"
                        y3="1.41382032"
                        z3="-0.35821499"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.18153599"
                        y3="-0.93675304"
                        z3="0.31859772"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.39964073"
                        y3="-0.03051096"
                        z3="-0.09869333"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.86049119"
                        y3="1.23880654"
                        z3="-0.41279901"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.57013169"
                        y3="-1.11948592"
                        z3="0.26618835"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.78899206"
                        y3="1.70666163"
                        z3="0.99346229"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.70984339"
                        y3="1.815832"
                        z3="-0.43998683"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.17316943"
                        y3="-2.09631993"
                        z3="0.96997559"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.12256542"
                        y3="-0.88963424"
                        z3="1.90900248"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.37120991"
                        y3="0.59404876"
                        z3="-1.84329119"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.28555775"
                        y3="1.88336971"
                        z3="-0.96785033"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.71682604"
                        y3="-1.98338555"
                        z3="0.37448527"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.61948712"
                        y3="-1.71086422"
                        z3="-1.03635946"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.0126674"
                        y3="2.3803197"
                        z3="-0.5927167"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.52107752"
                        y3="-1.76204896"
                        z3="0.59773444"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.53416885"
                        y3="2.05351709"
                        z3="-0.68989624"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.03279869"
                        y3="-2.08230522"
                        z3="0.49934943"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.1319999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H12N4O3/c15-14(16)10-3-1-9(2-4-10)11-12-13-5-7-17-8-6-13/h1-4H,5-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,16,17,8,9,10,11,12,15,6,5,4,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.2,12.2,15.1,16.1/rA:29OO1O1NN2N2NCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;s2s3;s4;s4;s1s8;s1s9;s6;s12;s12;s7;s13s15;s14s15;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s16;s17;/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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000280475</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H12N4O3)]</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="5.63119"
                        y3="-0.01689"
                        z3="-0.24547"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.59818"
                        y3="0.78346"
                        z3="-0.48974"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.33065"
                        y3="-1.39612"
                        z3="0.13761"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.86193"
                        y3="-0.10395"
                        z3="0.39957"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.53421"
                        y3="-0.36955"
                        z3="0.4024"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.77678"
                        y3="0.6476"
                        z3="0.02671"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.85925"
                        y3="-0.22537"
                        z3="-0.15354"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.47718"
                        y3="1.20079"
                        z3="0.0582"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.75458"
                        y3="-1.16234"
                        z3="0.89951"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.70307"
                        y3="0.95628"
                        z3="-0.84698"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.95763"
                        y3="-1.31132"
                        z3="-0.0562"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.61196"
                        y3="0.33674"
                        z3="0.00745"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.46896"
                        y3="1.41382"
                        z3="-0.35822"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.18154"
                        y3="-0.93675"
                        z3="0.3186"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.39964"
                        y3="-0.03051"
                        z3="-0.09869"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.86049"
                        y3="1.23881"
                        z3="-0.4128"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.57013"
                        y3="-1.11949"
                        z3="0.26619"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.78899"
                        y3="1.70666"
                        z3="0.99346"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.70984"
                        y3="1.81583"
                        z3="-0.43999"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.17317"
                        y3="-2.09632"
                        z3="0.96998"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.12256"
                        y3="-0.88963"
                        z3="1.9090"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.37121"
                        y3="0.59405"
                        z3="-1.84329"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.28556"
                        y3="1.88337"
                        z3="-0.96785"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.71683"
                        y3="-1.98339"
                        z3="0.37449"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.61949"
                        y3="-1.71086"
                        z3="-1.03636"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.01267"
                        y3="2.38032"
                        z3="-0.59272"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.52108"
                        y3="-1.76205"
                        z3="0.59773"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.53417"
                        y3="2.05352"
                        z3="-0.6899"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.0328"
                        y3="-2.0823"
                        z3="0.49935"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
               </bondArray>
               <formula concise="C10H12N4O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.1319999999999</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/C10H12N4O3/c15-14(16)10-3-1-9(2-4-10)11-12-13-5-7-17-8-6-13/h1-4H,5-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,16,17,8,9,10,11,12,15,6,5,4,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.2,12.2,15.1,16.1/rA:29OO1O1NN2N2NCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;s2s3;s4;s4;s1s8;s1s9;s6;s12;s12;s7;s13s15;s14s15;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s16;s17;/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-18437.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=000280475-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">000280475</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="29">0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000138 0.000040 0.063815 0.022892</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">-4.356990e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1118.4285779494</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">194</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">456</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">194</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">62</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">62</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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="5.631185"
                                 y3="-0.016888"
                                 z3="-0.245466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.598183"
                                 y3="0.783462"
                                 z3="-0.489739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.330652"
                                 y3="-1.396116"
                                 z3="0.137608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.861926"
                                 y3="-0.103951"
                                 z3="0.399569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.534208"
                                 y3="-0.369548"
                                 z3="0.402398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.776783"
                                 y3="0.647596"
                                 z3="0.026706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.859246"
                                 y3="-0.225371"
                                 z3="-0.153536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.477175"
                                 y3="1.20079"
                                 z3="0.058195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.754584"
                                 y3="-1.162342"
                                 z3="0.899513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.703072"
                                 y3="0.956278"
                                 z3="-0.846983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.957625"
                                 y3="-1.311322"
                                 z3="-0.056204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.611963"
                                 y3="0.336742"
                                 z3="0.007451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.468955"
                                 y3="1.41382"
                                 z3="-0.358215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.181536"
                                 y3="-0.936753"
                                 z3="0.318598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.399641"
                                 y3="-0.030511"
                                 z3="-0.098693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.860491"
                                 y3="1.238807"
                                 z3="-0.412799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.570132"
                                 y3="-1.119486"
                                 z3="0.266188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.788992"
                                 y3="1.706662"
                                 z3="0.993462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.709843"
                                 y3="1.815832"
                                 z3="-0.439987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.173169"
                                 y3="-2.09632"
                                 z3="0.969976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.122565"
                                 y3="-0.889634"
                                 z3="1.909002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.37121"
                                 y3="0.594049"
                                 z3="-1.843291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.285558"
                                 y3="1.88337"
                                 z3="-0.96785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.716826"
                                 y3="-1.983386"
                                 z3="0.374485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.619487"
                                 y3="-1.710864"
                                 z3="-1.036359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.012667"
                                 y3="2.38032"
                                 z3="-0.592717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.521078"
                                 y3="-1.762049"
                                 z3="0.597734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.534169"
                                 y3="2.053517"
                                 z3="-0.689896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.032799"
                                 y3="-2.082305"
                                 z3="0.499349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                        </bondArray>
                        <formula concise="C10H12N4O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.1319999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N4O3/c15-14(16)10-3-1-9(2-4-10)11-12-13-5-7-17-8-6-13/h1-4H,5-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,16,17,8,9,10,11,12,15,6,5,4,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.2,12.2,15.1,16.1/rA:29OO1O1NN2N2NCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;s2s3;s4;s4;s1s8;s1s9;s6;s12;s12;s7;s13s15;s14s15;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 11.260503 0.000000 11.054903 2.283790 0.000000 2.844722 8.552883 8.297991 0.000000 4.162850 7.279859 6.946241 1.354025 0.000000 4.907223 6.397294 6.441259 2.247592 1.322656 0.000000 10.492905 1.294915 1.295234 7.741910 6.419198 5.706083 0.000000 2.492932 9.101457 9.183030 1.482369 2.521816 2.756652 8.460182 0.000000 2.478845 9.653519 9.120124 1.472064 2.409505 3.592348 8.728396 2.523720 0.000000 1.473183 10.308896 10.352719 2.463290 3.655197 4.034150 9.659974 1.543359 2.904897 0.000000 1.471415 10.770383 10.290452 2.461184 3.580089 4.617756 9.877232 2.918137 1.543664 2.414982 0.000000 6.258268 5.030820 5.028495 3.523616 2.293661 1.423242 4.287342 4.179737 4.702102 5.418808 5.808655 0.000000 7.243730 4.179136 4.801488 4.651279 3.574622 2.403872 3.771328 4.968197 5.958511 6.208233 6.987027 1.424164 0.000000 6.897644 4.808255 4.178389 4.129128 2.775610 2.535819 3.775517 5.132299 4.975302 6.290529 6.161986 1.429341 2.462901 0.000000 9.032029 2.376774 2.376872 6.281790 4.970805 4.232974 1.473576 6.987941 7.311661 8.196807 8.454950 2.813768 2.425076 2.432159 0.000000 8.585647 2.776367 3.653418 5.933717 4.750235 3.711126 2.491196 6.355257 7.158694 7.581281 8.231237 2.458904 1.403560 2.843746 1.414395 0.000000 8.290905 3.655370 2.777324 5.527780 4.174514 3.792330 2.493121 6.480499 6.356490 7.645093 7.537099 2.453970 2.831980 1.401548 1.416718 2.471210 0.000000 2.810559 9.548363 9.670968 2.119075 3.121547 3.336112 8.935344 1.108089 2.870748 2.187660 3.402312 4.713523 5.436800 5.670029 7.475762 6.812641 6.996749 0.000000 3.454119 8.372070 8.677545 2.100845 2.620614 2.306360 7.844723 1.102388 3.428595 2.208493 3.870259 3.663646 4.198887 4.826490 6.391499 5.600207 6.082180 1.797570 0.000000 3.441392 9.346685 8.573103 2.095655 2.447464 3.763177 8.323606 3.434341 1.102417 3.867854 2.203077 4.601464 5.969463 4.553278 6.972191 7.031372 5.868137 3.852592 4.184208 0.000000 2.771164 10.151165 9.631078 2.117757 3.039726 4.135260 9.239493 2.865639 1.108534 3.367467 2.176507 5.247442 6.458426 5.537607 7.832785 7.660554 6.895206 2.773128 3.851374 1.799782 0.000000 2.124577 10.062643 10.100042 2.792054 3.744358 4.052118 9.419556 2.187026 3.314832 1.110843 2.677312 5.321980 6.081530 6.152244 7.988731 7.399968 7.454417 3.102266 2.494425 4.072820 4.042628 0.000000 2.062105 10.949621 11.166064 3.419543 4.585395 4.779679 10.393601 2.188363 3.886809 1.101544 3.338367 6.174465 6.798204 7.171565 8.935942 8.190339 8.500109 2.473394 2.630116 4.904619 4.161536 1.806870 0.000000 2.063683 11.680401 11.065612 3.418093 4.483252 5.607766 10.734185 3.905772 2.190927 3.340854 1.101612 6.750650 7.982062 6.977533 9.335287 9.196342 8.332570 4.209053 4.913183 2.614872 2.468340 3.656827 4.115781 0.000000 2.125700 10.531915 10.024098 2.780841 3.658975 4.632366 9.634960 3.313707 2.190099 2.675163 1.111159 5.714044 6.876966 6.007248 8.246770 8.064704 7.330551 4.060712 4.054625 2.503156 3.097822 2.454670 3.656072 1.808010 0.000000 7.071631 4.856698 5.782719 4.708365 3.877963 2.566739 4.666763 4.687607 6.124042 5.895949 7.039919 2.167251 1.094218 3.444123 3.428383 2.179421 3.925819 5.101540 3.768163 6.324835 6.581930 5.808686 6.328927 8.078582 6.975368 0.000000 6.450342 5.782665 4.845371 3.772701 2.490264 2.795873 4.663206 5.005551 4.328049 6.063683 5.535971 2.182113 3.449413 1.093268 3.430650 3.936898 2.172886 5.546644 4.931222 3.727970 4.903463 5.953510 7.032578 6.245821 5.394283 4.337978 0.000000 9.406796 2.431719 3.976441 6.837517 5.723006 4.590691 2.690138 7.102516 8.123662 8.311483 9.156106 3.460187 2.187312 3.936198 2.170436 1.092876 3.451291 7.522147 6.253530 8.060069 8.604765 8.121292 8.825746 10.149404 8.987364 2.544448 5.029439 0.000000 8.937859 3.971412 2.425251 6.218651 4.878574 4.710485 2.685213 7.304320 6.861125 8.419578 8.046734 3.457484 3.924782 2.184522 2.168429 3.448404 1.093364 7.819031 7.003982 6.223803 7.389778 8.214024 9.331362 8.751075 7.813696 5.018821 2.533966 4.332516 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H12N4O3</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="-5.51218"
                                 y3="0.100179"
                                 z3="0.290871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.720957"
                                 y3="0.871434"
                                 z3="0.146875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.440814"
                                 y3="-1.394535"
                                 z3="0.197921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.752129"
                                 y3="-0.190491"
                                 z3="-0.333689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.425074"
                                 y3="-0.452711"
                                 z3="-0.274103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.660694"
                                 y3="0.625661"
                                 z3="-0.226612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.975617"
                                 y3="-0.187394"
                                 z3="0.134394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.36022"
                                 y3="1.160351"
                                 z3="-0.387224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.653499"
                                 y3="-1.344327"
                                 z3="-0.485904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.574136"
                                 y3="1.202557"
                                 z3="0.564923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.843692"
                                 y3="-1.196032"
                                 z3="0.48587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.727599"
                                 y3="0.326419"
                                 z3="-0.133268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.591513"
                                 y3="1.45847"
                                 z3="-0.114374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.290489"
                                 y3="-0.985351"
                                 z3="-0.059573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.515769"
                                 y3="-0.009066"
                                 z3="0.04237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.983332"
                                 y3="1.299415"
                                 z3="-0.027639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.679324"
                                 y3="-1.152406"
                                 z3="0.027413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.683792"
                                 y3="1.367779"
                                 z3="-1.42652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.585022"
                                 y3="1.891016"
                                 z3="-0.103575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.074853"
                                 y3="-2.260534"
                                 z3="-0.283279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.034678"
                                 y3="-1.381254"
                                 z3="-1.526186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.229419"
                                 y3="1.150296"
                                 z3="1.619633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.153179"
                                 y3="2.127149"
                                 z3="0.412485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.609949"
                                 y3="-1.961174"
                                 z3="0.283488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.492991"
                                 y3="-1.288755"
                                 z3="1.536149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.140277"
                                 y3="2.453672"
                                 z3="-0.171568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.624742"
                                 y3="-1.852436"
                                 z3="-0.0730">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.66225"
                                 y3="2.155709"
                                 z3="-0.013182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.136964"
                                 y3="-2.143732"
                                 z3="0.084717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                        </bondArray>
                        <formula concise="C10H12N4O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.1319999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N4O3/c15-14(16)10-3-1-9(2-4-10)11-12-13-5-7-17-8-6-13/h1-4H,5-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,16,17,8,9,10,11,12,15,6,5,4,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.2,12.2,15.1,16.1/rA:29OO1O1NN2N2NCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;s2s3;s4;s4;s1s8;s1s9;s6;s12;s12;s7;s13s15;s14s15;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8712855 0.1490833 0.1401856</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8001 NPrTT= 41434 LenC2= 6717 LenP2D= 22149.</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= 194 RedAO= T EigKep= 5.73D-04 NBF= 194</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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= 184 184 184 184 184 MxSgAt= 29 MxSgA2= 29.</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">-831.387202438956</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.504820611356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.117618172400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.666038374079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.161217762723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.836610677765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.829427696313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.653201854510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.816591176745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.736706487096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083504632586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.737772210431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001065723335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.754650181914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016877971483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.755693895713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001043713799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.755749802199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055906486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.755754149490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004347290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.755788712077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034562587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.755788435574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000276503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.755788662839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000227265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.755788556833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000106006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.755789028663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000471830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.755789041350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.755789042231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.755789042261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.755789042294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</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">-831.755789042</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.280627726248e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.179537067724e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.401289928107e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=182739574.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      134164 IEndB=      134164 NGot=   402653184 MDV=   223620951</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   223620951 LenY=   223582874</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=  18915 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 402652696 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=182614134.</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= 18915 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 9.09D-15 1.11D-09 XBig12= 1.93D+03 4.04D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 9.09D-15 1.11D-09 XBig12= 6.39D+02 6.16D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 9.09D-15 1.11D-09 XBig12= 1.70D+00 1.38D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 9.09D-15 1.11D-09 XBig12= 1.58D-03 6.14D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">71 vectors produced by pass 4 Test12= 9.09D-15 1.11D-09 XBig12= 4.05D-07 7.37D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 9.09D-15 1.11D-09 XBig12= 5.67D-11 1.58D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.09D-15 1.11D-09 XBig12= 9.98D-15 1.04D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 437 with 90 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 194.70 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">361.698 4.187 146.593 9.900 -0.933 75.822</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">782.748 31.912 352.860 38.646 -3.720 118.379</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">PT1399.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-24T20:11:03.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-18.78991 -18.78689 -18.78687 -14.19821 -14.09711 -14.09096 -14.03848 -9.97281 -9.97202 -9.96701 -9.96613 -9.96313 -9.95926 -9.93320 -9.93287 -9.92662 -9.92601 -1.09481 -1.00756 -0.96257 -0.93918 -0.87725 -0.80938 -0.75167 -0.74027 -0.70601 -0.70233 -0.64272 -0.62907 -0.59549 -0.57706 -0.54350 -0.52522 -0.50427 -0.47844 -0.46726 -0.45706 -0.45616 -0.45580 -0.44452 -0.43469 -0.41762 -0.41670 -0.41212 -0.39847 -0.39083 -0.38286 -0.37726 -0.35961 -0.35494 -0.34238 -0.33538 -0.32459 -0.29037 -0.27711 -0.25808 -0.24906 -0.24534 -0.23781 -0.22606 -0.21577 -0.20735</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="132">-0.13138 -0.09449 -0.05726 -0.01718 0.01903 0.06459 0.06699 0.07682 0.08740 0.08943 0.09129 0.09705 0.10936 0.11096 0.11860 0.13415 0.13826 0.14109 0.14636 0.14938 0.15402 0.15984 0.16764 0.18096 0.18321 0.18718 0.18839 0.21108 0.21685 0.21899 0.22913 0.25254 0.25762 0.26670 0.26931 0.27754 0.28783 0.31015 0.31238 0.31543 0.32176 0.32299 0.32528 0.32779 0.34096 0.34447 0.34762 0.36249 0.36960 0.37281 0.37964 0.39090 0.39490 0.41281 0.42044 0.42431 0.43480 0.44053 0.45217 0.47029 0.48902 0.52303 0.52752 0.54464 0.55455 0.56752 0.59492 0.60356 0.61536 0.61948 0.63434 0.64116 0.65648 0.67265 0.68689 0.69132 0.71801 0.72258 0.74474 0.78767 0.81128 0.82841 0.85410 0.86823 0.87408 0.89306 0.89943 0.90814 0.91931 0.95109 0.96119 0.97179 1.00520 1.02029 1.03187 1.05882 1.06897 1.08811 1.09971 1.13164 1.13411 1.16099 1.17547 1.20736 1.22121 1.27030 1.30678 1.36972 1.42384 1.44329 1.45697 1.50032 1.55267 1.66337 1.75167 22.24631 22.41292 22.50604 22.52951 22.55303 22.55833 22.60308 22.60962 22.69063 22.74959 31.32370 31.36021 31.48924 31.55055 41.45973 41.48860 41.56593</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O N N N N C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.245384 -0.221719 -0.221763 -0.078828 -0.017472 -0.172930 0.020222 -0.364708 -0.345245 -0.295795 -0.291449 0.185938 -0.329387 -0.273314 0.375796 -0.342172 -0.342743 0.240594 0.275831 0.244701 0.235818 0.204576 0.232245 0.231353 0.204108 0.253473 0.269795 0.285552 0.282908</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O O N N N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.245384 -0.221719 -0.221763 -0.078828 -0.017472 -0.172930 0.020222 0.151717 0.135274 0.141025 0.144012 0.185938 -0.075914 -0.003520 0.375796 -0.056620 -0.059835</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.33098989e+00 -1.81543705e-02 -6.05195391e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.61697501e+02 4.18670869e+00 1.46592959e+02 9.89992790e+00 -9.33312468e-01 7.58224562e+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">-12.6616 -0.0006 0.0004 0.0005 3.7520 6.5547 21.8259 31.7730 62.8220</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="81">20.4762 31.0435 62.7721 67.8835 73.1129 166.9982 169.6766 204.0457 223.6717 262.4922 307.3703 331.2623 350.8332 383.1585 397.3403 415.8011 465.9783 486.5658 504.7560 511.9899 546.8972 596.6264 625.9938 664.8006 668.0591 745.5588 757.7654 788.4819 801.8155 828.7061 845.6054 872.2432 876.9862 924.4119 990.6571 993.3310 995.4925 999.1373 1000.7746 1045.9349 1068.5767 1093.1363 1095.1970 1105.5976 1148.8626 1159.8016 1178.3724 1189.1491 1209.5780 1224.4469 1270.0312 1276.7579 1288.5841 1308.6998 1320.7187 1342.6869 1350.1240 1352.3480 1367.9213 1380.2340 1401.4674 1433.5131 1448.1954 1451.0562 1456.7545 1459.7496 1471.8704 1579.8036 1605.1712 2959.3597 2964.0070 2982.8533 2990.1297 3086.4645 3089.8076 3094.1753 3096.6240 3161.5418 3166.1902 3184.9096 3188.2847</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">4.5144 5.1096 6.2163 6.4473 6.9824 7.2062 4.7039 4.1961 3.2800 3.4250 4.5736 6.0597 5.3091 2.3995 4.8046 3.0343 3.0633 7.2849 6.1797 3.2896 5.5373 2.3067 7.0394 4.9517 4.7248 4.6449 5.7394 6.1502 3.7727 1.6824 1.2453 4.1665 1.7184 2.6111 1.3335 2.8416 2.4846 2.4586 1.3421 2.2323 3.4750 2.8105 2.2962 1.2928 2.2781 1.3919 1.4345 1.6976 2.4103 3.4551 1.2331 1.6967 1.4544 2.4845 1.3520 1.3543 2.3158 3.7383 1.3969 2.5230 6.0003 4.7421 1.0788 1.0870 1.1045 1.0987 2.5205 7.9224 6.5865 1.0686 1.0682 1.0650 1.0641 1.0959 1.0952 1.0978 1.0993 1.0893 1.0879 1.0961 1.0967</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0011 0.0029 0.0144 0.0175 0.0220 0.1184 0.0798 0.1029 0.0967 0.1390 0.2546 0.3918 0.3850 0.2076 0.4469 0.3091 0.3919 1.0162 0.9276 0.5081 0.9758 0.4838 1.6253 1.2894 1.2424 1.5212 1.9417 2.2528 1.4291 0.6807 0.5246 1.8676 0.7787 1.3146 0.7711 1.6520 1.4507 1.4460 0.7920 1.4388 2.3378 1.9787 1.6227 0.9311 1.7715 1.1031 1.1736 1.4144 2.0778 3.0520 1.1718 1.6296 1.4229 2.5071 1.3895 1.4385 2.4871 4.0281 1.5401 2.8318 6.9437 5.7415 1.3331 1.3485 1.3810 1.3794 3.2172 11.6497 9.9988 5.5140 5.5291 5.5830 5.6053 6.1511 6.1605 6.1924 6.2108 6.4149 6.4254 6.5509 6.5684</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">0.2580 0.9158 0.4078 0.5997 0.0645 10.7750 0.1641 1.5355 4.7813 13.0590 2.0007 1.2732 2.9771 1.2310 0.2707 0.0080 0.1291 4.7094 4.2854 8.5640 10.1909 50.9732 0.6682 1.6326 27.2190 0.8988 3.5995 8.4611 49.4340 5.5692 0.4946 14.8269 69.2754 23.9712 0.7248 3.5000 31.2151 66.4517 0.2221 41.5348 32.3199 79.1082 11.8300 18.2302 255.6622 30.4991 9.2498 156.6791 451.8723 332.8151 0.6827 8.6835 18.9045 338.0577 41.1432 29.1277 43.0770 65.2398 11.7296 244.4236 85.5539 21.8947 11.5698 0.3740 20.6199 5.8352 36.3742 24.0877 170.2233 44.7547 61.1760 43.8824 59.1483 12.0811 15.4589 20.1566 40.3395 3.3792 1.0975 0.6433 1.6747</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        <array dataType="xsd:double" id="a1.46" size="3">0.000011659 0.000048877 -0.000037283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000035732 -0.000014304 -0.000009048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">0.000001492 0.000012500 -0.000003375</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000009066 0.000005861 0.000015104</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">-0.000021666 -0.000022308 0.000039390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">-0.000030272 0.000007070 0.000013645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">0.000008579 -0.000004095 -0.000003975</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">-0.000014309 0.000040618 -0.000004288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">0.000001355 0.000002999 -0.000010343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">-0.000008510 -0.000001394 -0.000002056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">-0.000005429 0.000002973 -0.000006778</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">0.000016034 -0.000011264 0.000007561</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.598183"
                        y3="0.783462"
                        z3="-0.489739"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.330652"
                        y3="-1.396116"
                        z3="0.137608"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.861926"
                        y3="-0.103951"
                        z3="0.399569"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.534208"
                        y3="-0.369548"
                        z3="0.402398"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.776783"
                        y3="0.647596"
                        z3="0.026706"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.859246"
                        y3="-0.225371"
                        z3="-0.153536"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.477175"
                        y3="1.20079"
                        z3="0.058195"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.754584"
                        y3="-1.162342"
                        z3="0.899513"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.703072"
                        y3="0.956278"
                        z3="-0.846983"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.957625"
                        y3="-1.311322"
                        z3="-0.056204"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.611963"
                        y3="0.336742"
                        z3="0.007451"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.468955"
                        y3="1.41382"
                        z3="-0.358215"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.181536"
                        y3="-0.936753"
                        z3="0.318598"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.399641"
                        y3="-0.030511"
                        z3="-0.098693"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.860491"
                        y3="1.238807"
                        z3="-0.412799"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.570132"
                        y3="-1.119486"
                        z3="0.266188"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.788992"
                        y3="1.706662"
                        z3="0.993462"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.709843"
                        y3="1.815832"
                        z3="-0.439987"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.173169"
                        y3="-2.09632"
                        z3="0.969976"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.122565"
                        y3="-0.889634"
                        z3="1.909002"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.37121"
                        y3="0.594049"
                        z3="-1.843291"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.285558"
                        y3="1.88337"
                        z3="-0.96785"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.716826"
                        y3="-1.983386"
                        z3="0.374485"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.619487"
                        y3="-1.710864"
                        z3="-1.036359"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.012667"
                        y3="2.38032"
                        z3="-0.592717"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.521078"
                        y3="-1.762049"
                        z3="0.597734"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.534169"
                        y3="2.053517"
                        z3="-0.689896"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.032799"
                        y3="-2.082305"
                        z3="0.499349"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.1319999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H12N4O3/c15-14(16)10-3-1-9(2-4-10)11-12-13-5-7-17-8-6-13/h1-4H,5-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,16,17,8,9,10,11,12,15,6,5,4,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.2,12.2,15.1,16.1/rA:29OO1O1NN2N2NCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;s2s3;s4;s4;s1s8;s1s9;s6;s12;s12;s7;s13s15;s14s15;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
