<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000052013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.1890"
                        y3="-0.1908"
                        z3="-0.4552"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.2633"
                        y3="1.9201"
                        z3="-0.2708"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.4977"
                        y3="-0.0180"
                        z3="0.0964"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.4123"
                        y3="-2.6749"
                        z3="-0.0180"/>
                  <atom elementType="N" id="a5" x3="4.7458" y3="1.0686" z3="0.3849"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.1679"
                        y3="-0.6265"
                        z3="-0.3247"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.7208"
                        y3="1.2852"
                        z3="-0.6573"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.6243"
                        y3="-0.9894"
                        z3="-0.2252"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.4780"
                        y3="0.2585"
                        z3="1.5929"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.0522"
                        y3="0.3568"
                        z3="-0.0310"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.3233"
                        y3="0.6497"
                        z3="-0.2394"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.4570"
                        y3="-0.0819"
                        z3="-0.0287"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.4298"
                        y3="-1.5144"
                        z3="-0.0233"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.7204"
                        y3="0.5573"
                        z3="0.1994"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.0273"
                        y3="-1.5672"
                        z3="0.2212"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.2191"
                        y3="-0.8627"
                        z3="-1.3945"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.5289"
                        y3="1.1160"
                        z3="-1.7210"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.7646"
                        y3="1.5828"
                        z3="-0.5124"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.0813"
                        y3="2.0735"
                        z3="-0.2525"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.4436"
                        y3="-1.9200"
                        z3="0.3210"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.5729"
                        y3="-0.5426"
                        z3="0.0869"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.6254"
                        y3="-1.1713"
                        z3="-1.3040"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.1476"
                        y3="-0.6452"
                        z3="2.1135"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.8256"
                        y3="1.1066"
                        z3="1.8134"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.4970"
                        y3="0.5143"
                        z3="1.9016"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.2108"
                        y3="1.2884"
                        z3="-0.5797"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.9701"
                        y3="0.5668"
                        z3="1.0398"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
               </bondArray>
               <formula concise="C 9 H 13 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.11519999999996</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/C9H13N3O2/c1-12(2,3)4-5-14-9(13)8(6-10)7-11/h4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,6,10,13,14,12,11,4,5,3,2,1/E:(1,2,3)(6,7)(10,11)/CRV:6.2,7.2,8.3,9.3,10.1,11.1,12.4,13.1/rA:27OO1N4N1N1CCCCCC3C3C2C2HHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s3;s1s6;s1s2;s11;s4s12;s5s12;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/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-10084.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=000052013.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000052013</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 3 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">10 11 11 6 7 8 9 13 14 10 15 16 17 18 19 20 21 22 23 24 25 26 27 12 13 14</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.4214 1.4282 1.2722 1.5218 1.5219 1.5219 1.522 1.1606 1.1607 1.5159 1.0967 1.0968 1.094 1.095 1.0928 1.0941 1.094 1.094 1.094 1.0925 1.095 1.0928 1.0943 1.3656 1.4328 1.4341</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">10 6 6 6 7 7 8 3 3 3 10 10 15 3 3 3 17 17 18 3 3 3 20 20 21 3 3 3 23 23 24 1 1 1 6 6 26 1 1 2 11 11 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">11 7 8 9 8 9 9 10 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 6 26 27 26 27 27 2 12 12 13 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">114.9433 109.4783 109.4605 109.4758 109.4744 109.4682 109.4701 109.2782 108.4979 108.3743 111.4447 111.287 107.8662 108.8662 107.8739 110.3932 109.7483 111.658 108.2251 108.3696 108.7172 108.3751 110.3752 110.5502 110.3858 108.7683 110.3175 107.914 111.3993 109.8679 108.5097 109.5709 107.7776 107.4847 110.4197 111.672 109.7938 123.127 111.5543 125.3051 121.3624 121.1379 117.4995</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A44 A45 A46 A47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">4 5 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">13 14 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">3 2 3 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.2228</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.3325</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9482</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0174</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">11 11 11 10 10 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 3 3 3 15 15 15 16 16 16 1 1 2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">10 10 10 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="54">6 26 27 2 12 10 15 16 10 15 16 10 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 26 27 1 26 27 1 26 27 13 14 13 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="54">179.602 59.4138 -58.8704 -31.2764 150.0004 58.7472 -179.555 -62.682 178.7489 -59.5533 57.3196 -61.2563 60.4415 177.3145 48.4284 167.4658 -74.469 -71.5647 47.4727 165.5379 168.4366 -72.526 45.5391 59.714 179.7044 -60.2893 179.7181 -60.2915 59.7147 -60.2844 59.706 179.7123 -50.3341 72.1278 -169.4826 -170.3438 -47.8819 70.5077 69.6548 -167.8832 -49.4936 -178.4398 -59.8768 62.587 61.6592 -179.7779 -57.3141 -58.7912 59.7718 -177.7644 -0.693 179.4808 -179.3827 0.791</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">137</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6105 NPrTT= 31209 LenC2= 5489 LenP2D= 18428.</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= 166 RedAO= T EigKep= 1.83D-03 NBF= 166</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166</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 13 out of a maximum of 137</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="75">0.00203 0.00230 0.00232 0.00280 0.00499 0.00796 0.01399 0.01586 0.02532 0.03440 0.04628 0.04848 0.04900 0.05214 0.05305 0.05596 0.05723 0.05746 0.05767 0.05814 0.05821 0.05844 0.06236 0.07117 0.08016 0.08534 0.08707 0.10706 0.11038 0.12392 0.13054 0.14180 0.14578 0.15701 0.15961 0.15993 0.16000 0.16000 0.16001 0.16001 0.16102 0.16460 0.19298 0.23728 0.24255 0.24841 0.25056 0.25250 0.27764 0.30111 0.30153 0.30430 0.31197 0.33883 0.33949 0.34052 0.34227 0.34239 0.34299 0.34315 0.34349 0.34349 0.34353 0.34358 0.34512 0.34576 0.35640 0.36897 0.40344 0.41056 0.42217 0.53496 0.74133 1.12155 1.27331</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.80630473D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00051056 0.00000022</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000014 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="127">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="127">2.74371 2.81728 2.39023 2.93928 2.88378 2.88309 2.88350 2.27278 2.26982 2.89776 2.08489 2.08497 2.07985 2.08128 2.07633 2.07970 2.08112 2.07967 2.07987 2.07617 2.08134 2.09455 2.09483 2.69004 2.69372 2.69392 1.96143 1.92670 1.88297 1.92710 1.90594 1.91486 1.90579 2.00836 1.86627 1.86652 1.91248 1.91089 1.89595 1.89873 1.90244 1.90903 1.92306 1.91015 1.92022 1.90108 1.90962 1.90103 1.92068 1.91032 1.92086 1.89876 1.90862 1.90249 1.91078 1.92284 1.92012 1.74636 1.93586 1.93612 1.98127 1.97916 1.88339 2.04964 1.91937 2.31417 2.11128 2.08447 2.08744 3.13266 3.14977 3.14169 3.14096 3.11703 1.02071 -1.07215 -0.00324 3.13992 1.07001 -3.08487 -1.05646 -3.13180 -1.00349 1.02492 -1.05039 1.07793 3.10634 0.95159 3.04900 -1.13405 -1.11579 0.98161 3.08175 3.07922 -1.10656 0.99358 1.05015 -3.13281 -1.03240 -3.13852 -1.03830 1.06212 -1.04476 1.05547 -3.12730 -0.94869 1.13751 -3.04588 -3.07608 -0.98989 1.10992 1.11885 -3.07815 -0.97834 -3.13376 -1.07068 1.08697 1.04627 3.10934 -1.01620 -1.03146 1.03161 -3.09392 -0.00028 3.14017 -3.14000 0.00045</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="127">-0.00006 -0.00007 0.00002 -0.00004 -0.00004 0.00000 -0.00003 -0.00007 -0.00006 -0.00004 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00004 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="127">0.00002 0.00013 0.00002 -0.00006 -0.00004 -0.00003 -0.00005 -0.00006 -0.00005 -0.00004 0.00004 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00001 -0.00001 0.00001 -0.00010 0.00000 -0.00002 -0.00001 0.00007 -0.00011 0.00009 -0.00001 -0.00006 -0.00005 0.00008 0.00002 0.00001 0.00003 0.00004 -0.00006 -0.00003 0.00007 -0.00006 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00005 -0.00010 0.00006 0.00006 -0.00005 -0.00002 -0.00011 0.00003 0.00006 -0.00005 -0.00002 0.00008 0.00002 0.00000 -0.00003 0.00004 -0.00007 0.00003 -0.00027 0.00007 0.00010 0.00050 -0.00008 0.00002 -0.00013 0.00027 -0.00036 -0.00006 -0.00001 -0.00004 0.00001 0.00006 0.00002 0.00009 0.00015 0.00011 -0.00015 -0.00014 -0.00022 -0.00016 -0.00015 -0.00023 -0.00024 -0.00023 -0.00031 -0.00003 -0.00004 -0.00004 -0.00001 -0.00002 -0.00002 -0.00005 -0.00007 -0.00007 -0.00008 -0.00004 -0.00008 0.00000 0.00005 0.00000 -0.00006 -0.00002 -0.00006 0.00009 0.00004 0.00009 0.00011 0.00006 0.00011 0.00004 -0.00001 0.00004 0.00076 0.00088 0.00000 0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="127">-0.00014 -0.00033 0.00000 -0.00005 -0.00009 0.00002 -0.00003 0.00002 0.00001 -0.00005 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00004 0.00003 -0.00005 0.00002 -0.00001 0.00001 0.00012 -0.00002 -0.00006 -0.00004 0.00003 0.00006 -0.00009 -0.00003 0.00001 0.00003 -0.00008 0.00003 -0.00012 0.00010 0.00000 0.00007 0.00000 -0.00006 -0.00001 0.00004 0.00001 0.00003 -0.00006 -0.00008 -0.00001 0.00001 0.00012 0.00002 -0.00003 0.00001 0.00001 0.00003 0.00001 -0.00004 0.00004 -0.00001 -0.00004 -0.00005 0.00009 -0.00004 -0.00020 -0.00002 -0.00007 -0.00012 0.00022 0.00020 0.00023 0.00007 -0.00029 -0.00037 -0.00034 -0.00033 -0.00040 -0.00037 -0.00036 -0.00037 -0.00034 -0.00033 0.00022 0.00031 0.00034 0.00023 0.00031 0.00035 0.00033 0.00041 0.00045 0.00031 0.00032 0.00031 0.00029 0.00030 0.00030 0.00018 0.00019 0.00018 0.00084 0.00077 0.00074 0.00082 0.00074 0.00071 0.00091 0.00083 0.00080 -0.00003 -0.00002 -0.00003 -0.00010 -0.00010 -0.00011 -0.00012 -0.00011 -0.00013 -0.00064 -0.00056 -0.00107 -0.00099</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="127">-0.00012 -0.00020 0.00003 -0.00011 -0.00012 -0.00001 -0.00008 -0.00005 -0.00004 -0.00009 0.00004 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00003 -0.00003 0.00003 0.00002 -0.00003 -0.00008 -0.00001 -0.00001 0.00011 0.00004 -0.00017 0.00004 0.00002 0.00000 -0.00014 0.00005 0.00003 0.00004 -0.00005 0.00007 -0.00018 0.00007 0.00007 0.00001 0.00000 -0.00007 -0.00001 0.00003 0.00002 0.00003 -0.00001 -0.00018 0.00005 0.00007 0.00007 0.00000 -0.00014 0.00005 0.00007 -0.00002 -0.00001 0.00004 0.00007 0.00000 -0.00006 -0.00001 0.00002 -0.00001 -0.00048 0.00005 0.00002 0.00038 0.00014 0.00022 0.00009 0.00033 -0.00066 -0.00043 -0.00035 -0.00037 -0.00039 -0.00031 -0.00033 -0.00028 -0.00020 -0.00022 0.00007 0.00017 0.00012 0.00007 0.00016 0.00011 0.00009 0.00019 0.00014 0.00028 0.00028 0.00027 0.00029 0.00028 0.00027 0.00013 0.00012 0.00011 0.00076 0.00073 0.00065 0.00082 0.00079 0.00071 0.00084 0.00082 0.00074 0.00006 0.00002 0.00006 0.00000 -0.00003 0.00000 -0.00009 -0.00012 -0.00009 0.00012 0.00032 -0.00107 -0.00087</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="127">2.74359 2.81708 2.39025 2.93917 2.88365 2.88308 2.88341 2.27273 2.26978 2.89767 2.08492 2.08498 2.07986 2.08130 2.07633 2.07969 2.08113 2.07967 2.07987 2.07615 2.08136 2.09458 2.09480 2.69008 2.69373 2.69388 1.96135 1.92669 1.88296 1.92722 1.90598 1.91469 1.90583 2.00839 1.86627 1.86638 1.91253 1.91092 1.89599 1.89868 1.90250 1.90885 1.92312 1.91022 1.92024 1.90108 1.90955 1.90103 1.92071 1.91034 1.92089 1.89874 1.90844 1.90254 1.91085 1.92291 1.92013 1.74622 1.93591 1.93620 1.98125 1.97916 1.88343 2.04971 1.91937 2.31411 2.11127 2.08448 2.08743 3.13219 3.14982 3.14171 3.14134 3.11718 1.02094 -1.07206 -0.00290 3.13926 1.06958 -3.08522 -1.05683 -3.13219 -1.00380 1.02458 -1.05066 1.07773 3.10612 0.95166 3.04916 -1.13393 -1.11573 0.98177 3.08186 3.07931 -1.10637 0.99372 1.05044 -3.13253 -1.03212 -3.13823 -1.03802 1.06239 -1.04463 1.05559 -3.12719 -0.94793 1.13824 -3.04522 -3.07526 -0.98910 1.11063 1.11969 -3.07733 -0.97761 -3.13370 -1.07066 1.08702 1.04627 3.10931 -1.01619 -1.03155 1.03149 -3.09401 -0.00016 3.14049 -3.14106 -0.00042</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">0.000069 0.000018 0.001877 0.000511</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.278783e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 3 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">10 11 11 6 7 8 9 13 14 10 15 16 17 18 19 20 21 22 23 24 25 26 27 12 13 14</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.4519 1.4908 1.2649 1.5554 1.526 1.5257 1.5259 1.2027 1.2011 1.5334 1.1033 1.1033 1.1006 1.1014 1.0987 1.1005 1.1013 1.1005 1.1006 1.0987 1.1014 1.1084 1.1085 1.4235 1.4255 1.4256</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">10 6 6 6 7 7 8 3 3 3 10 10 15 3 3 3 17 17 18 3 3 3 20 20 21 3 3 3 23 23 24 1 1 1 6 6 26 1 1 2 11 11 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">11 7 8 9 8 9 9 10 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 6 26 27 26 27 27 2 12 12 13 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">112.3818 110.3918 107.886 110.4148 109.2024 109.7135 109.1935 115.0708 106.9291 106.9438 109.5772 109.4862 108.6298 108.7893 109.0015 109.3794 110.1831 109.4433 110.0207 108.924 109.4132 108.9212 110.0466 109.4534 110.0571 108.7908 109.3559 109.0047 109.4799 110.1707 110.0151 100.059 110.9168 110.9316 113.5187 113.3977 107.9102 117.4357 109.972 132.5922 120.9674 119.4311 119.6015</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A44 A45 A46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">4 5 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">13 14 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">3 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.4885</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.4686</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0056</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">11 11 11 10 10 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 3 3 3 15 15 15 16 16 16 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">10 10 10 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="53">6 26 27 2 12 10 15 16 10 15 16 10 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 26 27 1 26 27 1 26 27 13 14 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="53">178.5929 58.4825 -61.4297 -0.1854 179.904 61.3068 -176.7499 -60.5306 -179.4391 -57.4959 58.7234 -60.1826 61.7606 177.9799 54.5222 174.6945 -64.9764 -63.9303 56.242 176.5711 176.4265 -63.4012 56.9279 60.1692 -179.4969 -59.1519 -179.824 -59.4901 60.8549 -59.8601 60.4738 -179.1812 -54.3557 65.1743 -174.5158 -176.2463 -56.7163 63.5936 64.1051 -176.3649 -56.055 -179.5511 -61.3457 62.2786 59.9466 178.152 -58.2237 -59.0983 59.1072 -177.2686 -0.0163 179.9183 -179.9086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.1890"
                                 y3="-0.1908"
                                 z3="-0.4552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.2633"
                                 y3="1.9201"
                                 z3="-0.2708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.4977"
                                 y3="-0.0180"
                                 z3="0.0964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.4123"
                                 y3="-2.6749"
                                 z3="-0.0180">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="4.7458" y3="1.0686" z3="0.3849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.1679"
                                 y3="-0.6265"
                                 z3="-0.3247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.7208"
                                 y3="1.2852"
                                 z3="-0.6573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.6243"
                                 y3="-0.9894"
                                 z3="-0.2252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.4780"
                                 y3="0.2585"
                                 z3="1.5929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.0522"
                                 y3="0.3568"
                                 z3="-0.0310">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.3233"
                                 y3="0.6497"
                                 z3="-0.2394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.4570"
                                 y3="-0.0819"
                                 z3="-0.0287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.4298"
                                 y3="-1.5144"
                                 z3="-0.0233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.7204"
                                 y3="0.5573"
                                 z3="0.1994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.0273"
                                 y3="-1.5672"
                                 z3="0.2212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.2191"
                                 y3="-0.8627"
                                 z3="-1.3945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.5289"
                                 y3="1.1160"
                                 z3="-1.7210">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.7646"
                                 y3="1.5828"
                                 z3="-0.5124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.0813"
                                 y3="2.0735"
                                 z3="-0.2525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.4436"
                                 y3="-1.9200"
                                 z3="0.3210">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.5729"
                                 y3="-0.5426"
                                 z3="0.0869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.6254"
                                 y3="-1.1713"
                                 z3="-1.3040">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.1476"
                                 y3="-0.6452"
                                 z3="2.1135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.8256"
                                 y3="1.1066"
                                 z3="1.8134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.4970"
                                 y3="0.5143"
                                 z3="1.9016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.2108"
                                 y3="1.2884"
                                 z3="-0.5797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.9701"
                                 y3="0.5668"
                                 z3="1.0398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 13 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.11519999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13N3O2/c1-12(2,3)4-5-14-9(13)8(6-10)7-11/h4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,6,10,13,14,12,11,4,5,3,2,1/E:(1,2,3)(6,7)(10,11)/CRV:6.2,7.2,8.3,9.3,10.1,11.1,12.4,13.1/rA:27OO1N4N1N1CCCCCC3C3C2C2HHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s3;s1s6;s1s2;s11;s4s12;s5s12;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.375715 0.000000 3.731739 5.153464 0.000000 3.362285 4.743220 6.480764 0.000000 4.801696 3.644558 8.319809 4.429599 0.000000 2.400384 4.273314 1.521830 5.026752 7.153750 0.000000 4.184012 5.039219 1.521896 7.328439 8.533253 2.485300 0.000000 4.884518 6.567427 1.521930 7.238617 9.612823 2.485055 2.485322 0.000000 4.224154 5.358565 1.521957 6.774619 8.351432 2.485312 2.485249 2.485306 0.000000 1.421404 2.804095 2.477332 4.603709 5.856316 1.515891 2.894064 3.822286 2.920825 0.000000 1.428162 1.272204 4.878589 3.505411 3.504102 3.718123 5.101122 6.169343 5.153915 2.402545 0.000000 2.310322 2.343403 5.956357 2.593407 2.594864 4.666252 6.358405 7.141917 6.161955 3.536516 1.365617 0.000000 2.638113 3.635625 6.114638 1.160644 3.493189 4.692340 6.787459 7.076490 6.376314 3.952945 2.440158 1.432768 0.000000 3.668643 2.848798 7.241723 3.493638 1.160725 6.028942 7.525638 8.497446 7.338126 4.782363 2.438682 1.434150 2.450956 0.000000 2.695177 4.819894 2.139549 4.581950 7.269740 1.096673 3.431602 2.697691 2.705415 2.171682 4.043924 4.730488 4.464113 6.127808 0.000000 2.670708 4.597150 2.138018 5.160299 7.443522 1.096761 2.722506 2.677369 3.430230 2.169785 4.021220 4.933657 4.890519 6.311464 1.773018 0.000000 4.139173 5.070980 2.142399 7.250448 8.538602 2.615011 1.094035 2.805357 3.423424 3.092980 5.094744 6.334812 6.731069 7.520135 3.636826 2.395294 0.000000 5.261852 6.042162 2.130313 8.359446 9.566465 3.414541 1.095025 2.591984 2.800250 3.939129 6.165041 7.426756 7.848010 8.576336 4.237155 3.638426 1.790411 0.000000 3.982839 4.347346 2.160901 7.265118 7.917045 2.851230 1.092813 3.429716 2.618606 2.667090 4.629026 5.947151 6.580105 6.983280 3.819686 3.266316 1.809321 1.772522 0.000000 5.005357 6.904006 2.136066 6.905661 9.663379 2.696086 3.428238 1.094076 2.701106 4.099917 6.338339 7.149768 6.893960 8.532450 2.443959 3.001537 3.771437 3.614859 4.258263 0.000000 5.798028 7.275058 2.140502 8.265659 10.447983 3.430813 2.706466 1.094019 2.701556 4.610808 7.006113 8.043936 8.062242 9.358839 3.693118 3.680351 3.193336 2.351560 3.628669 1.796483 0.000000 4.986009 6.730605 2.136101 7.310529 9.782072 2.700952 2.696463 1.094028 3.428248 4.089423 6.311612 7.278295 7.178702 8.654516 3.038601 2.427695 2.570592 2.868985 3.744145 1.798396 1.796559 0.000000 4.235280 5.632201 2.141178 6.290903 8.260202 2.627733 3.425250 2.787227 1.094012 3.161263 5.215539 6.026431 6.035629 7.230436 2.384524 3.635311 4.236815 3.804474 3.604675 2.552996 3.162233 3.760317 0.000000 3.989687 4.660984 2.159753 6.714861 7.705073 2.829784 2.633940 3.432845 1.092483 2.666263 4.651464 5.719417 6.153238 6.764380 3.212723 3.812690 3.603707 3.065262 2.295261 3.742391 3.639824 4.259846 1.806252 0.000000 5.292473 6.314796 2.130890 7.848203 9.382802 3.417974 2.782938 2.607795 1.095030 3.953024 6.203072 7.241521 7.470035 8.391960 3.640852 4.236653 3.797696 2.653431 3.012550 2.902923 2.359605 3.624032 1.791709 1.775437 0.000000 2.040336 2.572088 2.719137 5.399084 6.038199 2.155901 2.511201 4.118984 3.304706 1.092751 2.635414 3.953995 4.628092 5.045616 3.076128 2.511533 2.589570 3.566608 2.054802 4.642853 4.777534 4.270155 3.839704 2.892673 4.189892 0.000000 2.037767 2.921843 2.760572 4.802936 5.775137 2.172683 3.310981 4.168352 2.586606 1.094282 2.627339 3.647947 4.125639 4.765202 2.518280 3.086954 3.804089 4.223720 2.897818 4.331980 4.829550 4.677137 2.713537 2.081519 3.631044 1.789252 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5012045 0.2822122 0.2531219</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="166">1.13232 0.85936 0.94188 0.89960 0.95284 1.20354 1.28903 0.15353 0.40049 0.45612 1.13250 0.85923 0.96883 0.85708 1.25945 1.02245 1.10078 0.45934 0.23293 0.41949 1.15945 0.83085 0.83283 0.74900 1.00762 0.99586 0.99597 0.18905 0.16221 0.15802 1.16026 0.82981 0.93537 0.71769 0.81126 1.07866 0.88367 0.22093 0.17627 0.25273 1.16029 0.82977 0.93960 0.72241 1.02392 0.85676 0.88259 0.18330 0.20468 0.24130 1.17435 0.81402 0.74033 0.63808 0.74550 0.91983 0.96320 0.01942 0.12598 0.27119 1.17427 0.81421 0.73957 0.70782 0.97893 0.78494 0.91852 0.19963 0.08286 0.17483 1.17430 0.81420 0.74142 0.69643 0.82717 0.87332 0.97682 0.10790 0.13497 0.19848 1.17428 0.81421 0.73955 0.70597 0.98699 0.98616 0.70926 0.19681 0.21909 0.03474 1.17424 0.81421 0.74056 0.59694 0.77457 0.91200 0.96100 0.00255 0.10892 0.15219 1.17452 0.81387 0.79605 0.19767 0.84049 0.85508 0.80026 0.09150 0.09920 0.18820 1.17398 0.81433 0.72333 0.37655 0.87973 0.84931 1.00522 -0.04525 -0.07144 0.29152 1.17459 0.81360 0.78226 0.31977 0.78906 0.96058 0.79624 0.24125 0.16259 0.21115 1.17457 0.81368 0.77993 0.30480 0.92302 0.82466 0.80304 0.18007 0.22223 0.19996 0.51146 0.19758 0.51161 0.20532 0.50943 0.20916 0.51184 0.24262 0.50872 0.20235 0.50970 0.21910 0.51114 0.23485 0.50990 0.22029 0.50942 0.21050 0.50915 0.20528 0.51161 0.24228 0.51974 0.23766 0.52234 0.25617</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-27.5149 0.1133 0.9319</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">27.5309</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-67.9394 -102.5898 -77.4135</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.5801 -4.0240 -0.3603</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.7082 -19.9423 5.2341 -2.5801 -4.0240 -0.3603</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-398.3285 24.3165 -0.5470 -63.7913 -31.4772 -13.2911 -8.0485 -0.3417 0.8573 -3.2905</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4569.4207 -949.0836 -247.8743 -178.4282 -101.4363 79.3521 -1.3618 -2.7167 1.2043 -979.0110 -754.9344 -170.9932 -20.6085 0.2905 -1.7614</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="0.192342"
                                 y3="-0.191442"
                                 z3="-0.053945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.314201"
                                 y3="1.807349"
                                 z3="0.499599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.545044"
                                 y3="0.017071"
                                 z3="0.115065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.29527"
                                 y3="-2.705453"
                                 z3="-0.904981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.984461"
                                 y3="0.830292"
                                 z3="0.042278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.079347"
                                 y3="-0.467389"
                                 z3="-0.075464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.845736"
                                 y3="1.183146"
                                 z3="-0.822281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.471031"
                                 y3="-1.148104"
                                 z3="-0.22044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.780558"
                                 y3="0.444826"
                                 z3="1.560705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.00328"
                                 y3="0.580402"
                                 z3="0.233769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.439709"
                                 y3="0.603589"
                                 z3="0.132087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.57714"
                                 y3="-0.200763"
                                 z3="-0.160567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.430049"
                                 y3="-1.559814"
                                 z3="-0.564623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.881536"
                                 y3="0.363373"
                                 z3="-0.048666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.942414"
                                 y3="-1.342978"
                                 z3="0.581656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.982922"
                                 y3="-0.795458"
                                 z3="-1.124459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.609839"
                                 y3="0.879033"
                                 z3="-1.853403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.912133"
                                 y3="1.445242"
                                 z3="-0.737946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.223438"
                                 y3="2.044738"
                                 z3="-0.543634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.252539"
                                 y3="-1.985017"
                                 z3="0.460008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.518433"
                                 y3="-0.829039"
                                 z3="-0.102245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.287144"
                                 y3="-1.462482"
                                 z3="-1.258943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.495217"
                                 y3="-0.383768"
                                 z3="2.22657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.162418"
                                 y3="1.324882"
                                 z3="1.785353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.846337"
                                 y3="0.688924"
                                 z3="1.693424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.060491"
                                 y3="1.477735"
                                 z3="-0.414343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.010586"
                                 y3="0.920805"
                                 z3="1.288724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 13 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.11519999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13N3O2/c1-12(2,3)4-5-14-9(13)8(6-10)7-11/h4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,6,10,13,14,12,11,4,5,3,2,1/E:(1,2,3)(6,7)(10,11)/CRV:6.2,7.2,8.3,9.3,10.1,11.1,12.4,13.1/rA:27OO1N4N1N1CCCCCC3C3C2C2HHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s3;s1s6;s1s2;s11;s4s12;s5s12;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.357996 0.000000 3.747011 5.192805 0.000000 3.386269 4.827081 6.523948 0.000000 4.900776 3.825518 8.568493 4.542086 0.000000 2.288488 4.125688 1.555401 4.983402 7.182981 0.000000 4.334271 5.363017 1.526028 7.269112 8.879434 2.530243 0.000000 4.763399 6.536212 1.525664 6.976873 9.663819 2.490893 2.487556 0.000000 4.335420 5.379497 1.525882 7.274583 8.903919 2.530476 2.495594 2.487299 0.000000 1.451907 2.635675 2.606146 4.793122 5.996012 1.533431 3.091617 3.901197 3.080976 0.000000 1.490841 1.264854 5.019168 3.571729 3.553129 3.684267 5.402095 6.174913 5.414549 2.445214 0.000000 2.387199 2.462386 6.132256 2.628131 2.626674 4.664890 6.603514 7.111804 6.618149 3.685801 1.423509 0.000000 2.672184 3.703440 6.216935 1.202704 3.550487 4.665546 6.853881 6.921912 6.863472 4.123797 2.479211 1.425453 0.000000 3.730684 2.996142 7.436452 3.559103 1.201136 6.018555 7.809049 8.489962 7.829713 4.897785 2.460263 1.425560 2.464078 0.000000 2.507430 4.531758 2.153106 4.693015 7.279810 1.103274 3.460488 2.659932 2.744732 2.168499 3.928102 4.720373 4.525418 6.101421 0.000000 2.498521 4.503686 2.153334 4.690328 7.249052 1.103321 2.734275 2.670636 3.461200 2.167365 3.905206 4.698607 4.513531 6.073886 1.792274 0.000000 4.340570 5.535753 2.149894 6.972686 8.801021 2.704871 1.100611 2.741808 3.445841 3.352554 5.432860 6.504641 6.639968 7.722932 3.694205 2.445841 0.000000 5.403911 6.358449 2.153191 8.318823 9.946330 3.481626 1.101367 2.681013 2.750471 4.119625 6.466160 7.689727 7.935240 8.886741 4.281910 3.708154 1.805771 0.000000 4.111915 4.662066 2.156095 7.290474 8.317919 2.799806 1.098745 3.443136 2.701545 2.770873 4.927316 6.231831 6.704860 7.317967 3.792614 3.153244 1.795458 1.802455 0.000000 4.820583 6.735889 2.151254 6.727260 9.665539 2.704198 3.441948 1.100532 2.708955 4.146112 6.261796 7.086127 6.774042 8.481560 2.400769 3.012764 3.737341 3.692808 4.278466 0.000000 5.746461 7.348310 2.158100 8.075845 10.634146 3.458153 2.713901 1.101283 2.721828 4.741945 7.107959 8.120126 7.995386 9.475450 3.676924 3.680474 3.102709 2.438047 3.704109 1.804134 0.000000 4.809715 6.720070 2.151207 6.708087 9.639121 2.695404 2.717510 1.100516 3.441638 4.145519 6.245035 7.065180 6.753683 8.457296 2.983261 2.402592 2.508948 3.019422 3.734131 1.796950 1.804237 0.000000 4.340026 5.560029 2.149792 6.980442 8.840250 2.703894 3.445805 2.743042 1.100619 3.333261 5.451168 6.527284 6.654519 7.755734 2.457036 3.699449 4.272468 3.760489 3.693986 2.501655 3.116897 3.733574 0.000000 4.115418 4.682527 2.155605 7.298482 8.345931 2.801414 2.699402 3.442577 1.098664 2.761076 4.942987 6.249538 6.717108 7.342030 3.170926 3.788675 3.693172 3.072951 2.438462 3.728315 3.708532 4.278101 1.795803 0.000000 5.405241 6.374035 2.153129 8.323223 9.969496 3.481704 2.752132 2.679254 1.101400 4.112354 6.477610 7.703041 7.943638 8.905989 3.714488 4.282873 3.760991 2.547136 3.078386 3.003976 2.445476 3.695634 1.805668 1.802353 0.000000 2.117930 2.565755 2.930327 5.385250 6.096649 2.221805 2.830333 4.308645 3.516601 1.108390 2.704388 4.014239 4.629596 5.079286 3.118690 2.553928 2.988062 3.865349 2.239766 4.790022 5.029102 4.446293 4.045678 3.046330 4.404263 0.000000 2.118227 2.610232 2.935590 5.375013 6.123921 2.220437 3.544466 4.304956 2.823699 1.108539 2.728072 4.028664 4.628859 5.102176 2.548129 3.116801 4.078091 4.427696 3.085041 4.431798 5.031644 4.786074 2.958861 2.245061 3.864006 1.792512 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4860944 0.2711043 0.2419515</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= 161 161 161 161 161 MxSgAt= 27 MxSgA2= 27.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 6105 NPrTT= 31209 LenC2= 5461 LenP2D= 18238.</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= 166 RedAO= T EigKep= 2.00D-03 NBF= 166</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166</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= 160 160 160 160 160 MxSgAt= 27 MxSgA2= 27.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-664.177488222923</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.669157917897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.508330305026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.101669996834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.432512078937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.087165845167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.014504151666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.445954768556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.358788923388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.454406214618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008451446063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.459762166999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005355952380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.460622527793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000860360794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.460781579331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000159051538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.460798068171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016488840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.460804348459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006280289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.460836477373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032128914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.460836441291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000036082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.460836631252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000189961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.460836753153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000121900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.460836773143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.460836774859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.460836775002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.460836775015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.460836775032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-664.460836775</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">6.619747334379e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.243361758685e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.070152924475e+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=98502503.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      103264 IEndB=      103264 NGot=   939524096 MDV=   843350242</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   843350242 LenY=   843322245</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=  13861 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.08252048e+01 4.45872313e-02 3.66646135e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013810724 -0.027167976 -0.010997078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022337734 0.004710003 0.000050692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003334232 0.002971542 0.001824862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002069166 -0.090580017 0.000641117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.076367692 0.037529448 0.014320699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010301700 -0.006619960 -0.002128727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009714367 0.001262441 0.002081535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003900076 0.002929347 0.001143926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008953582 0.000987232 0.000845895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007529542 0.009765391 -0.002404844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000407512 0.040821179 -0.003506111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.045588256 -0.039510083 0.008755824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003174263 0.090983627 0.000597390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.080694663 -0.037870603 -0.016769078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000495947 -0.003654564 0.003347879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000312520 0.000608454 -0.004836037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002261884 0.001088603 -0.003432250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005162346 0.001355170 -0.000368135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003638381 0.001017496 -0.001667369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000129781 -0.004385011 0.000964863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004501265 0.000648726 0.000826982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000693761 -0.002047381 -0.003866684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002601441 -0.002057416 0.002630397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003757968 0.000195252 0.000839577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004594103 0.000503627 0.002298379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001316773 0.011660420 -0.000660780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003024684 0.004855052 0.009467075</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.090983627</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.022270107</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-664.484416700951</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.484443907736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027206785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.484444057840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000150104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.484444116360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.484444194684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.484444201570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.484444201579</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">-664.484444201723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.484444201736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-664.484444202</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.611749456251e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.216786032487e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.057412319219e+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=98502503.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      103264 IEndB=      103264 NGot=   939524096 MDV=   843350242</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   843350242 LenY=   843322245</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=  13861 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="166">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="166">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="166">-18.777711 -18.713688 -14.212803 -13.946282 -13.942708 -10.033656 -10.030192 -10.030105 -10.014889 -9.985077 -9.983007 -9.892147 -9.891808 -9.886701 -1.013145 -0.966419 -0.891558 -0.773316 -0.767263 -0.765537 -0.763214 -0.762154 -0.687236 -0.662113 -0.612544 -0.559963 -0.555325 -0.539443 -0.514104 -0.491738 -0.478430 -0.471943 -0.456196 -0.448701 -0.445712 -0.443739 -0.443342 -0.425278 -0.390771 -0.388055 -0.358757 -0.330630 -0.300222 -0.269249 -0.249243 -0.245143 -0.237157 -0.235539 -0.227704 -0.226434 -0.193875 -0.135753 -0.067384 -0.014692 -0.013345 -0.012381 -0.000105 0.007336 0.024424 0.030743 0.039122 0.044727 0.054984 0.056655 0.061295 0.061622 0.069247 0.079466 0.081258 0.103601 0.112753 0.143759 0.144310 0.148816 0.164492 0.164733 0.174608 0.177371 0.185716 0.206430 0.209510 0.213554 0.215232 0.226192 0.240394 0.241781 0.254883 0.270900 0.272192 0.284223 0.287228 0.328773 0.332369 0.337687 0.359531 0.367946 0.380519 0.395802 0.402160 0.419920 0.425736 0.427282 0.445752 0.455797 0.473223 0.495074 0.522681 0.543132 0.556479 0.558104 0.588615 0.604424 0.631074 0.634260 0.653504 0.676787 0.690313 0.723020 0.736471 0.788299 0.800073 0.824395 0.833445 0.836993 0.857777 0.874327 0.884276 0.915570 0.930461 0.932488 0.965103 0.966957 0.986789 0.993846 1.015379 1.019457 1.042612 1.056826 1.095840 1.116696 1.131322 1.133717 1.137609 1.165312 1.201749 1.225377 1.312950 1.400354 1.402574 1.475495 1.709047 1.756887 22.341907 22.392837 22.479555 22.484099 22.484724 22.562506 22.644000 22.686141 22.730414 31.355341 31.548132 31.555662 41.542309 41.588818</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="166">29.116347 29.117597 22.050234 22.048615 22.048532 15.956034 15.956016 15.956132 15.956567 15.958376 15.957624 15.950581 15.954768 15.949585 1.792163 2.419697 2.735575 2.080594 1.464405 1.429720 1.756687 2.083575 1.700261 1.671347 1.528384 1.222612 1.209817 1.275302 1.745278 0.959501 1.057021 1.632926 1.157306 1.338535 1.182495 1.142569 1.288189 1.465455 1.232222 1.843317 2.280639 1.350069 2.299421 1.436418 1.825760 1.751631 1.563962 1.800863 2.152763 1.584229 2.419346 1.730411 1.628517 1.657059 1.643471 1.537124 2.028525 2.118610 1.733246 1.383097 0.978574 1.203129 0.961065 1.525751 1.283667 1.645598 1.855585 1.191115 1.632641 1.432910 1.347905 1.496640 2.063887 2.019748 1.978742 1.625078 2.123262 2.053427 1.534206 1.216425 1.848854 1.296892 1.092103 2.071024 1.775801 1.488370 1.936734 0.883936 1.994323 1.220477 1.162641 1.663353 1.249563 1.579697 1.288647 2.010681 1.362317 1.343658 1.629458 2.321164 1.413236 2.278236 2.655165 1.390735 1.953039 1.876164 1.678294 1.720422 2.723386 2.869211 1.680043 1.969280 2.214364 2.292675 2.113230 1.945170 2.073426 2.325397 2.429640 2.521025 2.550861 3.015102 2.766113 3.093718 2.938202 2.713972 3.162005 4.107999 3.004900 4.126440 2.916119 2.746990 2.663164 2.523722 2.797078 2.995316 2.585574 2.645253 2.615695 3.268800 2.880113 2.607704 2.977891 2.625052 3.138236 2.676519 3.353277 4.035765 3.973872 4.073021 5.109357 5.395495 57.411488 57.385588 57.397576 57.397953 57.407667 57.382862 57.407128 57.411219 57.385953 80.070179 80.060525 80.059651 105.847334 105.841876</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.611749456251D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1827.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-18T20:25:07.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O N N N C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.288720 -0.312072 -0.080863 -0.066646 -0.044611 -0.411902 -0.575586 -0.545010 -0.567047 -0.237178 0.143165 0.002735 -0.251076 -0.225955 0.290960 0.283067 0.281407 0.245541 0.288927 0.271201 0.254008 0.269809 0.280082 0.285568 0.246108 0.242598 0.221490</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="47">-10.03366 -10.03019 -10.03010 -10.01489 -9.98508 -9.98301 -9.89215 -9.89181 -9.88670 -1.01314 -0.96642 -0.89156 -0.77332 -0.76726 -0.76554 -0.76321 -0.76215 -0.68724 -0.66211 -0.61254 -0.55996 -0.55533 -0.53944 -0.51410 -0.49174 -0.47843 -0.47194 -0.45620 -0.44870 -0.44571 -0.44374 -0.44334 -0.42528 -0.39077 -0.38805 -0.35876 -0.33063 -0.30022 -0.26925 -0.24924 -0.24514 -0.23716 -0.23554 -0.22770 -0.22643 -0.19388 -0.13575</array>
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                                rows="166">1.13245 0.85924 0.94989 0.91941 0.93866 1.16062 1.29821 0.18975 0.38779 0.47400 1.13250 0.85921 0.97110 0.85633 1.25860 1.03810 1.08685 0.44194 0.24834 0.40082 1.15948 0.83084 0.83228 0.76392 1.00896 0.98750 0.98712 0.20906 0.16341 0.16331 1.16036 0.82976 0.94200 0.74854 0.79850 1.03199 0.89794 0.23375 0.19339 0.26348 1.16039 0.82972 0.94560 0.75045 1.00984 0.83634 0.87484 0.18876 0.22117 0.25801 1.17444 0.81397 0.74202 0.65092 0.69722 0.92083 0.97918 0.01839 0.11409 0.25956 1.17430 0.81423 0.73840 0.70721 0.96854 0.82591 0.87742 0.19095 0.11038 0.14530 1.17431 0.81421 0.73916 0.69948 0.87521 0.82098 0.97257 0.13915 0.10239 0.20360 1.17430 0.81423 0.73840 0.70759 0.97299 0.96811 0.73093 0.19347 0.20483 0.04943 1.17434 0.81422 0.74030 0.61760 0.75414 0.88365 0.96857 0.03620 0.08931 0.18883 1.17465 0.81388 0.80025 0.23979 0.81205 0.83761 0.78806 0.07321 0.09541 0.17640 1.17400 0.81442 0.71956 0.38640 0.85900 0.86292 0.99677 -0.06386 -0.05743 0.27913 1.17463 0.81367 0.78496 0.33420 0.78056 0.93320 0.79909 0.24740 0.14574 0.20891 1.17461 0.81374 0.78309 0.32512 0.92261 0.80844 0.78862 0.15747 0.23150 0.21345 0.50806 0.21290 0.50789 0.21286 0.50710 0.22180 0.50832 0.24649 0.50714 0.21233 0.50720 0.22300 0.50821 0.24151 0.50717 0.22261 0.50713 0.22154 0.50725 0.21152 0.50830 0.24639 0.51148 0.26287 0.51208 0.26334</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O N N N C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.310027 -0.293785 -0.105871 -0.099721 -0.075122 -0.370612 -0.552653 -0.541059 -0.554271 -0.267167 0.188692 0.029094 -0.222362 -0.218657 0.279043 0.279251 0.271104 0.245198 0.280526 0.269801 0.250285 0.270225 0.271330 0.281222 0.245306 0.225654 0.224575</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.07863044e+01 4.51016241e-01 5.13323477e-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">-27.4160 1.1464 1.3047</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">27.4710</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-70.9188 -100.2344 -79.1441</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.8957 -0.2847 -6.8948</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.5136 -16.8019 4.2884 -1.8957 -0.2847 -6.8948</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-436.0294 36.8975 7.5905 -58.5005 -24.7040 8.5386 -14.2307 7.1024 11.7066 -13.4082</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4956.4365 -924.3681 -289.0533 -137.6245 62.8623 126.0930 -137.8388 90.1230 -83.5451 -979.6907 -797.6348 -190.0285 -52.7735 60.5051 22.8870</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">-664.4844442</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.714E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.649E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.3035478,-12.491834,3.1882862,-1.4094101,-0.2116882,-5.1260965</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H13N3O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-10.7863044 0.4510162 0.5133235</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="0.19234169"
                        y3="-0.1914419"
                        z3="-0.05394465">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000802 0.000018044 0.000028279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000013832 0.000008213 0.000057291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000047336 0.000005796 -0.000005318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000013158 0.000070051 0.000014013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000050243 -0.000029488 0.000008028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000018635 0.000031944 -0.000001869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000001064 -0.000012355 0.000021000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000006878 -0.000015143 -0.000005337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000009391 0.000006758 -0.000012117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000045269 -0.000024315 0.000023554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000094483 -0.000001693 -0.000114160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000008795 -0.000002238 0.000031480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000034531 -0.000080035 -0.000006465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000033542 0.000025606 -0.000014768</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000003191 -0.000013043 0.000010488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000017613 0.000005396 -0.000006159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000002341 -0.000008927 0.000001255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000007119 0.000007987 0.000002263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000006954 -0.000007517 0.000019917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000873 0.000003181 -0.000002408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000749 0.000009585 0.000000755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000003569 0.000000860 -0.000000497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000005098 -0.000005874 -0.000004463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003624 -0.000002695 -0.000022827</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000008724 0.000002975 0.000001966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000007325 0.000008126 -0.000011914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000010169 -0.000001200 -0.000011987</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.31420139"
                        y3="1.80734852"
                        z3="0.49959912"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.54504382"
                        y3="0.01707148"
                        z3="0.11506534"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.29526958"
                        y3="-2.70545266"
                        z3="-0.9049812"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.98446098"
                        y3="0.8302924"
                        z3="0.04227825"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.07934675"
                        y3="-0.46738926"
                        z3="-0.07546406"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.84573583"
                        y3="1.18314554"
                        z3="-0.82228098"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.47103119"
                        y3="-1.1481044"
                        z3="-0.22043965"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.78055832"
                        y3="0.4448262"
                        z3="1.56070534"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.00328009"
                        y3="0.58040182"
                        z3="0.23376884"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.43970868"
                        y3="0.60358853"
                        z3="0.13208681"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.57713999"
                        y3="-0.20076294"
                        z3="-0.1605674"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.4300487"
                        y3="-1.55981411"
                        z3="-0.56462315"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.88153609"
                        y3="0.36337338"
                        z3="-0.04866559"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.94241394"
                        y3="-1.34297791"
                        z3="0.5816563"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.98292178"
                        y3="-0.79545774"
                        z3="-1.12445865"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.60983863"
                        y3="0.87903308"
                        z3="-1.85340342"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.91213279"
                        y3="1.44524213"
                        z3="-0.73794577"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.22343804"
                        y3="2.04473794"
                        z3="-0.543634"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.25253918"
                        y3="-1.98501675"
                        z3="0.46000773"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.51843341"
                        y3="-0.82903916"
                        z3="-0.10224494"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.28714441"
                        y3="-1.46248235"
                        z3="-1.25894256"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.49521742"
                        y3="-0.38376765"
                        z3="2.22656995"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.16241784"
                        y3="1.32488154"
                        z3="1.78535328"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.84633722"
                        y3="0.68892404"
                        z3="1.69342382"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.06049068"
                        y3="1.47773516"
                        z3="-0.4143427"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.01058576"
                        y3="0.92080508"
                        z3="1.28872397"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.11519999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H13N3O2/c1-12(2,3)4-5-14-9(13)8(6-10)7-11/h4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,6,10,13,14,12,11,4,5,3,2,1/E:(1,2,3)(6,7)(10,11)/CRV:6.2,7.2,8.3,9.3,10.1,11.1,12.4,13.1/rA:27OO1N4N1N1CCCCCC3C3C2C2HHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s3;s1s6;s1s2;s11;s4s12;s5s12;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000052013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H13N3O2)]</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="0.19234"
                        y3="-0.19144"
                        z3="-0.05395"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.3142"
                        y3="1.80735"
                        z3="0.4996"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.54504"
                        y3="0.01707"
                        z3="0.11507"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.29527"
                        y3="-2.70545"
                        z3="-0.90498"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.98446"
                        y3="0.83029"
                        z3="0.04228"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.07935"
                        y3="-0.46739"
                        z3="-0.07546"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.84574"
                        y3="1.18315"
                        z3="-0.82228"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.47103"
                        y3="-1.1481"
                        z3="-0.22044"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.78056"
                        y3="0.44483"
                        z3="1.56071"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.00328"
                        y3="0.5804"
                        z3="0.23377"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.43971"
                        y3="0.60359"
                        z3="0.13209"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.57714"
                        y3="-0.20076"
                        z3="-0.16057"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.43005"
                        y3="-1.55981"
                        z3="-0.56462"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.88154"
                        y3="0.36337"
                        z3="-0.04867"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.94241"
                        y3="-1.34298"
                        z3="0.58166"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.98292"
                        y3="-0.79546"
                        z3="-1.12446"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.60984"
                        y3="0.87903"
                        z3="-1.8534"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.91213"
                        y3="1.44524"
                        z3="-0.73795"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.22344"
                        y3="2.04474"
                        z3="-0.54363"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.25254"
                        y3="-1.98502"
                        z3="0.46001"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.51843"
                        y3="-0.82904"
                        z3="-0.10225"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.28714"
                        y3="-1.46248"
                        z3="-1.25894"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.49522"
                        y3="-0.38377"
                        z3="2.22657"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.16242"
                        y3="1.32488"
                        z3="1.78535"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.84634"
                        y3="0.68892"
                        z3="1.69342"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.06049"
                        y3="1.47774"
                        z3="-0.41434"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.01059"
                        y3="0.92081"
                        z3="1.28872"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
               </bondArray>
               <formula concise="C 9 H 13 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.11519999999996</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/C9H13N3O2/c1-12(2,3)4-5-14-9(13)8(6-10)7-11/h4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,6,10,13,14,12,11,4,5,3,2,1/E:(1,2,3)(6,7)(10,11)/CRV:6.2,7.2,8.3,9.3,10.1,11.1,12.4,13.1/rA:27OO1N4N1N1CCCCCC3C3C2C2HHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s3;s1s6;s1s2;s11;s4s12;s5s12;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/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-10785.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=000052013-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000052013</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000366 0.000078 0.077403 0.021256</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">-4.403971e-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">833.7143051174</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">166</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">388</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">166</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">52</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.192342"
                                 y3="-0.191442"
                                 z3="-0.053945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.314201"
                                 y3="1.807349"
                                 z3="0.499599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.545044"
                                 y3="0.017071"
                                 z3="0.115065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.29527"
                                 y3="-2.705453"
                                 z3="-0.904981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.984461"
                                 y3="0.830292"
                                 z3="0.042278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.079347"
                                 y3="-0.467389"
                                 z3="-0.075464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.845736"
                                 y3="1.183146"
                                 z3="-0.822281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.471031"
                                 y3="-1.148104"
                                 z3="-0.22044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.780558"
                                 y3="0.444826"
                                 z3="1.560705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.00328"
                                 y3="0.580402"
                                 z3="0.233769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.439709"
                                 y3="0.603589"
                                 z3="0.132087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.57714"
                                 y3="-0.200763"
                                 z3="-0.160567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.430049"
                                 y3="-1.559814"
                                 z3="-0.564623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.881536"
                                 y3="0.363373"
                                 z3="-0.048666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.942414"
                                 y3="-1.342978"
                                 z3="0.581656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.982922"
                                 y3="-0.795458"
                                 z3="-1.124459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.609839"
                                 y3="0.879033"
                                 z3="-1.853403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.912133"
                                 y3="1.445242"
                                 z3="-0.737946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.223438"
                                 y3="2.044738"
                                 z3="-0.543634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.252539"
                                 y3="-1.985017"
                                 z3="0.460008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.518433"
                                 y3="-0.829039"
                                 z3="-0.102245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.287144"
                                 y3="-1.462482"
                                 z3="-1.258943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.495217"
                                 y3="-0.383768"
                                 z3="2.22657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.162418"
                                 y3="1.324882"
                                 z3="1.785353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.846337"
                                 y3="0.688924"
                                 z3="1.693424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.060491"
                                 y3="1.477735"
                                 z3="-0.414343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.010586"
                                 y3="0.920805"
                                 z3="1.288724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 13 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.11519999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13N3O2/c1-12(2,3)4-5-14-9(13)8(6-10)7-11/h4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,6,10,13,14,12,11,4,5,3,2,1/E:(1,2,3)(6,7)(10,11)/CRV:6.2,7.2,8.3,9.3,10.1,11.1,12.4,13.1/rA:27OO1N4N1N1CCCCCC3C3C2C2HHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s3;s1s6;s1s2;s11;s4s12;s5s12;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.357996 0.000000 3.747012 5.192805 0.000000 3.386269 4.827082 6.523948 0.000000 4.900776 3.825518 8.568494 4.542085 0.000000 2.288489 4.125688 1.555400 4.983403 7.182981 0.000000 4.334271 5.363016 1.526029 7.269112 8.879434 2.530243 0.000000 4.763399 6.536212 1.525663 6.976873 9.663819 2.490892 2.487556 0.000000 4.335420 5.379497 1.525882 7.274583 8.903918 2.530475 2.495593 2.487299 0.000000 1.451907 2.635675 2.606146 4.793123 5.996012 1.533431 3.091617 3.901197 3.080976 0.000000 1.490841 1.264854 5.019169 3.571730 3.553129 3.684267 5.402095 6.174913 5.414549 2.445214 0.000000 2.387198 2.462387 6.132256 2.628131 2.626674 4.664890 6.603515 7.111804 6.618148 3.685801 1.423509 0.000000 2.672184 3.703441 6.216935 1.202704 3.550487 4.665546 6.853882 6.921912 6.863471 4.123797 2.479212 1.425453 0.000000 3.730684 2.996143 7.436452 3.559102 1.201136 6.018555 7.809049 8.489961 7.829712 4.897785 2.460263 1.425560 2.464077 0.000000 2.507430 4.531758 2.153106 4.693015 7.279810 1.103274 3.460488 2.659932 2.744732 2.168499 3.928103 4.720373 4.525418 6.101421 0.000000 2.498521 4.503686 2.153334 4.690328 7.249053 1.103321 2.734275 2.670636 3.461200 2.167365 3.905207 4.698608 4.513532 6.073886 1.792274 0.000000 4.340570 5.535753 2.149894 6.972686 8.801021 2.704871 1.100611 2.741807 3.445840 3.352554 5.432861 6.504642 6.639968 7.722932 3.694205 2.445841 0.000000 5.403911 6.358449 2.153191 8.318824 9.946330 3.481626 1.101367 2.681012 2.750471 4.119625 6.466161 7.689728 7.935240 8.886741 4.281910 3.708154 1.805770 0.000000 4.111916 4.662066 2.156096 7.290475 8.317919 2.799805 1.098745 3.443136 2.701545 2.770873 4.927317 6.231831 6.704860 7.317967 3.792614 3.153245 1.795458 1.802455 0.000000 4.820584 6.735889 2.151253 6.727260 9.665538 2.704198 3.441949 1.100532 2.708955 4.146112 6.261797 7.086127 6.774042 8.481560 2.400769 3.012764 3.737341 3.692809 4.278466 0.000000 5.746461 7.348309 2.158099 8.075845 10.634145 3.458153 2.713900 1.101283 2.721827 4.741944 7.107959 8.120125 7.995386 9.475449 3.676923 3.680474 3.102708 2.438046 3.704109 1.804134 0.000000 4.809715 6.720069 2.151206 6.708088 9.639121 2.695404 2.717510 1.100516 3.441637 4.145519 6.245035 7.065179 6.753683 8.457296 2.983261 2.402592 2.508947 3.019422 3.734130 1.796951 1.804237 0.000000 4.340026 5.560029 2.149793 6.980442 8.840250 2.703894 3.445805 2.743042 1.100620 3.333261 5.451168 6.527284 6.654519 7.755734 2.457035 3.699449 4.272468 3.760490 3.693986 2.501655 3.116897 3.733574 0.000000 4.115419 4.682527 2.155605 7.298483 8.345931 2.801414 2.699401 3.442577 1.098664 2.761076 4.942987 6.249538 6.717108 7.342031 3.170926 3.788675 3.693171 3.072951 2.438462 3.728315 3.708532 4.278101 1.795804 0.000000 5.405241 6.374035 2.153130 8.323224 9.969496 3.481703 2.752132 2.679254 1.101400 4.112354 6.477610 7.703041 7.943638 8.905988 3.714488 4.282873 3.760991 2.547137 3.078386 3.003976 2.445476 3.695635 1.805668 1.802353 0.000000 2.117930 2.565755 2.930327 5.385250 6.096649 2.221804 2.830333 4.308644 3.516601 1.108390 2.704388 4.014239 4.629596 5.079287 3.118689 2.553928 2.988062 3.865349 2.239765 4.790022 5.029101 4.446292 4.045677 3.046330 4.404263 0.000000 2.118228 2.610232 2.935590 5.375014 6.123921 2.220437 3.544466 4.304955 2.823699 1.108539 2.728073 4.028664 4.628859 5.102176 2.548129 3.116801 4.078091 4.427696 3.085041 4.431798 5.031643 4.786073 2.958861 2.245061 3.864005 1.792512 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H13N3O2</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="0.527002"
                                 y3="0.191067"
                                 z3="-0.018525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.587179"
                                 y3="-1.915122"
                                 z3="-0.006784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.217445"
                                 y3="0.054808"
                                 z3="0.006857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.710277"
                                 y3="2.779488"
                                 z3="-0.004266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="5.290947"
                                 y3="-0.958149"
                                 z3="0.023168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.73626"
                                 y3="0.529467"
                                 z3="-0.000945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.501335"
                                 y3="-0.781254"
                                 z3="1.251514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.106669"
                                 y3="1.294451"
                                 z3="0.021492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.520231"
                                 y3="-0.765013"
                                 z3="-1.243955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.693811"
                                 y3="-0.594763"
                                 z3="-0.029551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.750418"
                                 y3="-0.660847"
                                 z3="-0.008338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.913917"
                                 y3="0.159262"
                                 z3="-0.000035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.809274"
                                 y3="1.580867"
                                 z3="-0.0024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.201715"
                                 y3="-0.452005"
                                 z3="0.012217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.609932"
                                 y3="1.173413"
                                 z3="-0.887843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.59061"
                                 y3="1.143501"
                                 z3="0.904078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.217544"
                                 y3="-0.199489"
                                 z3="2.141658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.57506"
                                 y3="-1.024433"
                                 z3="1.282926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.907413"
                                 y3="-1.704865"
                                 z3="1.213579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.900556"
                                 y3="1.892204"
                                 z3="-0.879274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.163888"
                                 y3="0.986408"
                                 z3="0.036382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.874337"
                                 y3="1.88973"
                                 z3="0.917484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.246895"
                                 y3="-0.173013"
                                 z3="-2.130627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.928592"
                                 y3="-1.69057"
                                 z3="-1.224749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.594988"
                                 y3="-1.004963"
                                 z3="-1.264059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.74128"
                                 y3="-1.264509"
                                 z3="0.852331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.750911"
                                 y3="-1.224993"
                                 z3="-0.93972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 13 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.11519999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13N3O2/c1-12(2,3)4-5-14-9(13)8(6-10)7-11/h4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,6,10,13,14,12,11,4,5,3,2,1/E:(1,2,3)(6,7)(10,11)/CRV:6.2,7.2,8.3,9.3,10.1,11.1,12.4,13.1/rA:27OO1N4N1N1CCCCCC3C3C2C2HHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s3;s1s6;s1s2;s11;s4s12;s5s12;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4860943 0.2711043 0.2419515</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= 6105 NPrTT= 31209 LenC2= 5461 LenP2D= 18238.</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= 166 RedAO= T EigKep= 2.00D-03 NBF= 166</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166</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= 160 160 160 161 161 MxSgAt= 27 MxSgA2= 27.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-664.211630209796</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-663.762645572335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.448984637462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.138748876543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.376103304209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.412731636769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.273982760226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.406658924565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.006072712205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.474782047443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068123122878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.483887516427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009105468984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.484386160473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000498644046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.484427775509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041615036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.484441659157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013883648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.484445148779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003489622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.484478152807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033004028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.484478318085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000165278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.484478299977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000018108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.484478518385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000218408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.484478532668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.484478533839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.484478534080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.484478534149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.484478534146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-664.484478534</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">6.611747881794e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.216785670806e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.057412098975e+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=98502779.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      103540 IEndB=      103540 NGot=   939524096 MDV=   843349966</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   843349966 LenY=   843321969</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=  13861 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523656 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=98407297.</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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 7.06D-15 1.19D-09 XBig12= 2.76D+02 9.76D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 7.06D-15 1.19D-09 XBig12= 2.47D+02 4.47D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 7.06D-15 1.19D-09 XBig12= 1.99D+00 1.98D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 7.06D-15 1.19D-09 XBig12= 1.38D-03 6.47D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 4 Test12= 7.06D-15 1.19D-09 XBig12= 5.33D-07 7.55D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 7.06D-15 1.19D-09 XBig12= 1.07D-10 1.35D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.06D-15 1.19D-09 XBig12= 3.27D-14 3.19D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.28D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 386 with 84 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 129.17 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">177.197 -3.014 131.635 0.462 -0.055 78.682</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">273.799 -7.919 293.144 1.193 -0.257 121.785</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">PT1125.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-18T20:29:58.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-18.77772 -18.71369 -14.21281 -13.94629 -13.94271 -10.03364 -10.03019 -10.03010 -10.01490 -9.98508 -9.98301 -9.89216 -9.89182 -9.88671 -1.01314 -0.96642 -0.89156 -0.77332 -0.76726 -0.76553 -0.76322 -0.76216 -0.68724 -0.66211 -0.61255 -0.55997 -0.55532 -0.53944 -0.51411 -0.49173 -0.47843 -0.47195 -0.45619 -0.44870 -0.44571 -0.44374 -0.44334 -0.42528 -0.39077 -0.38806 -0.35876 -0.33064 -0.30022 -0.26925 -0.24925 -0.24515 -0.23716 -0.23554 -0.22771 -0.22644 -0.19388 -0.13576</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="114">-0.06739 -0.01470 -0.01334 -0.01238 -0.00010 0.00733 0.02442 0.03074 0.03912 0.04473 0.05499 0.05665 0.06130 0.06162 0.06924 0.07947 0.08125 0.10359 0.11275 0.14376 0.14431 0.14881 0.16449 0.16474 0.17460 0.17737 0.18572 0.20643 0.20951 0.21355 0.21522 0.22619 0.24039 0.24176 0.25488 0.27090 0.27219 0.28419 0.28724 0.32876 0.33236 0.33766 0.35952 0.36794 0.38052 0.39577 0.40213 0.41991 0.42574 0.42725 0.44573 0.45578 0.47317 0.49502 0.52264 0.54311 0.55649 0.55810 0.58862 0.60442 0.63107 0.63428 0.65352 0.67679 0.69032 0.72301 0.73646 0.78829 0.80005 0.82439 0.83341 0.83700 0.85779 0.87430 0.88428 0.91556 0.93045 0.93249 0.96511 0.96696 0.98679 0.99385 1.01537 1.01947 1.04261 1.05682 1.09583 1.11668 1.13133 1.13371 1.13761 1.16531 1.20173 1.22538 1.31295 1.40035 1.40258 1.47548 1.70904 1.75687 22.34190 22.39284 22.47956 22.48410 22.48472 22.56250 22.64400 22.68613 22.73041 31.35533 31.54812 31.55565 41.54230 41.58882</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="27">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O N N N C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">-0.309981 -0.293780 -0.106035 -0.099671 -0.075115 -0.370307 -0.552690 -0.540949 -0.554201 -0.267444 0.188681 0.029035 -0.222399 -0.218627 0.279004 0.279247 0.271115 0.245216 0.280558 0.269774 0.250252 0.270209 0.271310 0.281232 0.245289 0.225692 0.224586</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O N N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.309981 -0.293780 -0.106035 -0.099671 -0.075115 0.187944 0.244200 0.249286 0.243630 0.182834 0.188681 0.029035 -0.222399 -0.218627</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.08046958e+01 -2.56426435e-01 5.10880103e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.77197021e+02 -3.01416748e+00 1.31634941e+02 4.61792236e-01 -5.53144177e-02 7.86819040e+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">-25.9603 -11.8337 -2.7958 -0.0007 0.0005 0.0007 6.3513 8.9659 52.8021</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="75">-21.6972 -10.5247 52.7948 55.4216 82.3081 107.5144 124.1535 141.5409 192.6146 201.2939 214.1275 250.0978 254.7297 259.8492 343.1326 353.0124 404.0990 434.1624 440.1877 461.8358 471.8212 515.4079 550.8821 551.5645 599.0617 687.7723 689.3424 760.3274 798.6318 860.8575 890.7567 931.0275 946.4381 1021.5603 1047.3045 1054.7943 1068.7503 1120.2126 1136.4609 1180.8572 1217.8710 1233.5273 1233.7314 1249.5032 1275.3377 1293.0090 1317.5582 1370.1039 1423.5528 1424.2508 1444.1876 1452.3365 1462.0244 1465.2659 1469.1288 1484.4141 1484.9979 1486.9515 1500.5335 1657.4280 2139.5847 2157.3882 2966.4136 3016.0604 3022.9159 3026.1245 3029.2361 3036.8329 3114.3942 3137.9916 3138.2737 3143.9269 3145.5381 3153.7913 3157.8979</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">3.7186 3.3600 6.6157 1.8130 7.3304 3.9735 8.9771 6.4308 1.3004 7.6685 4.3097 2.8162 1.3147 1.0804 2.2532 3.3548 4.9872 2.2815 3.6281 3.9611 12.3064 4.4300 6.8002 12.1279 12.4207 7.3456 11.9499 5.1183 1.1538 3.6388 9.0301 2.6509 2.7272 8.6860 1.1981 1.2723 2.0489 1.6975 1.4185 1.2017 1.7196 1.8346 3.5551 1.9037 4.9557 1.4296 1.5486 1.4101 1.1445 1.1449 1.0913 1.0451 1.1174 1.0403 1.0677 1.0580 1.0531 1.0693 1.0556 12.4597 12.5986 12.6203 1.0550 1.1042 1.0323 1.0343 1.0343 1.0574 1.1087 1.1053 1.1054 1.1050 1.1046 1.1050 1.1044</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0010 0.0002 0.0109 0.0033 0.0293 0.0271 0.0815 0.0759 0.0284 0.1831 0.1164 0.1038 0.0503 0.0430 0.1563 0.2463 0.4798 0.2534 0.4142 0.4978 1.6141 0.6934 1.2159 2.1738 2.6263 2.0472 3.3457 1.7433 0.4336 1.5888 4.2214 1.3539 1.4393 5.3407 0.7743 0.8340 1.3789 1.2550 1.0794 0.9873 1.5027 1.6447 3.1882 1.7512 4.7490 1.4082 1.5839 1.5596 1.3665 1.3684 1.3411 1.2988 1.4073 1.3159 1.3577 1.3736 1.3682 1.3930 1.4003 20.1663 33.9806 34.6080 5.4697 5.9181 5.5580 5.5806 5.5920 5.7456 6.3362 6.4129 6.4141 6.4352 6.4394 6.4755 6.4887</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="75">0.0262 0.0130 1.1912 0.0116 1.7664 1.3706 11.6374 0.5057 0.1019 11.0706 3.8751 5.5958 3.7608 0.1644 0.0309 3.2820 1.9115 0.0034 8.7578 5.2250 0.0122 4.4125 4.1258 0.0285 1.0770 27.9888 14.5225 38.1503 2.7424 227.4923 173.4250 13.7352 27.1906 202.7076 0.0273 0.0853 0.0986 1.7558 0.1610 0.0225 0.0180 5.3732 5.7613 1.8417 96.2118 3.1675 22.9843 4.8742 19.6149 18.4646 1.0346 0.9201 7.5241 0.1061 7.2421 55.1095 37.3573 21.3407 77.8912 536.7940 183.3380 134.8651 80.1190 27.3527 4.1125 10.1662 10.8603 7.4491 5.5015 0.5329 0.5025 20.9272 3.7238 1.5961 4.9524</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="27">8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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