<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000298448</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.88035"
                        y3="1.76688"
                        z3="2.70711"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.3739"
                        y3="-0.13104"
                        z3="1.16433"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.82296"
                        y3="0.11017"
                        z3="0.76484"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.05945"
                        y3="1.44095"
                        z3="0.51505"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.67071"
                        y3="3.58925"
                        z3="1.31609"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.01776"
                        y3="-2.66757"
                        z3="-0.33226"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.1334"
                        y3="-1.70993"
                        z3="-0.22203"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.33687"
                        y3="-2.15585"
                        z3="0.26333"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.02451"
                        y3="-1.54755"
                        z3="-1.25709"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.13705"
                        y3="-0.66099"
                        z3="-1.11205"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.68628"
                        y3="-0.75855"
                        z3="-0.19761"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.28391"
                        y3="0.03203"
                        z3="0.12169"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.3528"
                        y3="-0.95851"
                        z3="0.99217"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.10073"
                        y3="-0.44726"
                        z3="-2.1447"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.38848"
                        y3="0.92518"
                        z3="0.31063"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.82254"
                        y3="-0.52167"
                        z3="-1.6698"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.15048"
                        y3="0.41431"
                        z3="-1.94157"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.29555"
                        y3="1.10632"
                        z3="-0.70234"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.55216"
                        y3="2.20335"
                        z3="1.6277"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.17978"
                        y3="-2.94767"
                        z3="-1.39455"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.73782"
                        y3="-3.61532"
                        z3="0.18137"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.28885"
                        y3="-2.1916"
                        z3="1.37692"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.16513"
                        y3="-2.84241"
                        z3="-0.01093"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.90867"
                        y3="-2.08637"
                        z3="-2.19626"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.35951"
                        y3="-1.0512"
                        z3="1.82653"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.98614"
                        y3="-0.97992"
                        z3="-3.08702"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.47694"
                        y3="1.44098"
                        z3="1.2682"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.95149"
                        y3="-1.45895"
                        z3="-2.22828"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.68734"
                        y3="0.10792"
                        z3="-1.91642"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.91932"
                        y3="-0.03661"
                        z3="-2.07151"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.89143"
                        y3="0.58354"
                        z3="-2.72163"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.14226"
                        y3="1.78035"
                        z3="-0.57723"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.22746"
                        y3="1.77956"
                        z3="-0.43882"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.8582"
                        y3="4.18504"
                        z3="2.11808"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.02948"
                        y3="4.01267"
                        z3="0.66125"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a5 a35" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
               </bondArray>
               <formula concise="C14H16N4O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.17599999999987</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/C14H16N4O/c1-10(17-18-14(15)19)6-7-11-8-12-4-2-3-5-13(12)16-9-11/h2-5,8-9,18H,6-7,15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,14,15,8,6,9,13,11,7,10,12,19,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1/rA:35O1N2N2NNCC3CC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s7;s9;s3s8;s2s10;s2s7;s10;s12;s11;s14;s15s17;s1s4s5;s6;s6;s8;s8;s9;s13;s14;s15;s16;s16;s16;s17;s18;s4;s5;s5;/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-17554.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=000298448.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000298448</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 2 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 12 13 14 14 15 15 16 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">19 12 13 4 11 19 33 19 34 35 7 8 20 21 9 13 11 22 23 10 24 12 14 16 15 25 17 26 18 27 28 29 30 18 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.2097 1.3935 1.3255 1.3745 1.3037 1.436 1.026 1.4254 1.0165 1.0096 1.5015 1.5351 1.1105 1.1137 1.3754 1.4447 1.5123 1.1152 1.1102 1.43 1.0889 1.4227 1.4285 1.4973 1.433 1.101 1.3732 1.0885 1.3717 1.0912 1.0986 1.0978 1.1011 1.4268 1.0891 1.0894</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="59">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">12 4 3 3 19 19 19 34 7 7 7 8 8 20 6 6 9 6 6 6 11 11 22 7 7 10 9 9 12 3 3 8 2 2 10 2 2 7 10 10 17 12 12 18 11 11 11 28 28 29 14 14 18 15 15 17 1 1 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">13 11 19 33 33 34 35 35 8 20 21 20 21 21 9 13 13 11 22 23 22 23 23 10 24 24 12 14 14 8 16 16 10 15 15 7 25 25 17 26 26 18 27 27 28 29 30 29 30 30 18 31 31 17 32 32 4 5 5</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">118.6157 121.9393 115.6111 121.1067 119.2712 114.3756 119.7847 112.5241 114.6902 110.058 108.4325 109.2593 108.7058 105.2598 121.1164 120.6564 118.2084 112.8473 109.8604 109.8204 110.1166 108.8875 105.0091 120.0619 121.4458 118.4916 118.0532 122.9756 118.971 114.5122 127.6532 117.832 121.6314 118.5322 119.8362 123.4262 116.9058 119.6625 120.1755 118.788 121.0365 119.6459 118.2151 122.139 112.0562 112.5389 110.716 106.4165 106.6566 108.1553 120.7 120.7732 118.5267 120.6714 120.7185 118.6101 126.3641 121.5547 112.0461</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="79">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">13 13 12 12 11 11 4 4 3 3 33 33 34 34 35 35 8 8 20 20 21 21 7 7 7 20 20 20 21 21 21 6 6 13 13 6 6 9 9 6 6 22 22 23 23 7 7 24 24 9 9 14 14 9 9 12 12 3 3 3 8 8 8 2 2 10 10 10 10 26 26 12 12 27 27 14 14 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">12 12 13 13 4 4 11 11 19 19 19 19 19 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 13 13 13 13 11 11 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="79">10 15 7 25 19 33 8 16 1 5 1 5 1 4 1 4 9 13 9 13 9 13 11 22 23 11 22 23 11 22 23 10 24 10 24 2 25 2 25 3 16 3 16 3 16 12 14 12 14 2 15 2 15 17 26 17 26 28 29 30 28 29 30 18 27 18 27 18 31 18 31 17 32 17 32 15 32 15 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="79">-0.2347 179.8877 -0.2965 178.849 -163.3369 -6.0396 -175.9782 3.416 6.7533 -175.3901 -150.9861 26.8706 -12.2408 169.7846 -150.3063 31.7191 139.7246 -41.8783 16.0597 -165.5431 -98.5875 79.8096 -48.7582 74.5405 -170.4431 75.3316 -161.3697 -46.3533 -170.2969 -46.9982 68.0182 178.012 -1.6698 -0.4234 179.8949 -177.8098 3.0671 0.633 -178.4901 121.4539 -58.0037 -1.7026 178.8398 -116.3357 64.2066 -0.0648 -179.8877 179.6263 -0.1966 0.4146 -179.7095 -179.7553 0.1207 179.758 -0.1073 -0.0633 -179.9286 163.0879 43.2003 -77.9733 -17.5354 -137.423 101.4034 179.7807 -0.2784 -0.0991 179.8418 -0.0166 -179.9219 179.8456 -0.0597 0.0188 179.9403 -179.9197 0.0018 0.0396 -179.8834 179.9471 0.024</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">184</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 10731 NPrTT= 55062 LenC2= 9438 LenP2D= 30513.</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= 222 RedAO= T EigKep= 6.79D-04 NBF= 222</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 23 out of a maximum of 184</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="99">0.00071 0.00175 0.00196 0.00434 0.00537 0.01007 0.01209 0.01325 0.01469 0.01498 0.01669 0.01715 0.01727 0.01759 0.01912 0.01937 0.01952 0.02047 0.02078 0.02104 0.02173 0.02267 0.02277 0.02994 0.03917 0.04288 0.05372 0.05459 0.05619 0.05736 0.07109 0.07219 0.09325 0.09649 0.12758 0.12946 0.15062 0.15541 0.15798 0.15934 0.16000 0.16000 0.16008 0.16015 0.16043 0.16066 0.16223 0.16242 0.20814 0.21990 0.22017 0.22523 0.23317 0.23389 0.23739 0.24226 0.24320 0.24569 0.24992 0.25224 0.25763 0.26234 0.29621 0.31657 0.32071 0.32269 0.32552 0.32625 0.32896 0.33038 0.33586 0.33657 0.33809 0.34077 0.34673 0.34850 0.34891 0.34934 0.34971 0.35296 0.36073 0.38701 0.39012 0.39854 0.40307 0.40972 0.41564 0.42099 0.43659 0.44737 0.45359 0.46449 0.48509 0.49095 0.50745 0.52953 0.58069 0.70926 0.92166</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.38209894D-09.</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">0.00137641 0.00000074</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000043 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="174">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="174">2.37200 2.63058 2.53954 2.62239 2.49035 2.67990 1.94289 2.64626 1.92187 1.92411 2.86958 2.95358 2.09228 2.09426 2.64165 2.72426 2.86509 2.08566 2.09772 2.70883 2.07550 2.73757 2.70686 2.87627 2.70365 2.07542 2.64110 2.07350 2.64132 2.06808 2.08189 2.09609 2.09709 2.70639 2.07063 2.07029 2.05394 2.06494 2.08080 2.12065 2.08105 2.02868 2.16140 2.07212 1.98779 1.91044 1.91652 1.91378 1.87361 1.85694 2.13760 2.09910 2.04648 1.99238 1.92327 1.87798 1.87788 1.91349 1.87577 2.10326 2.09954 2.08036 2.05239 2.15272 2.07807 2.02134 2.17807 2.08377 2.13084 2.06819 2.08415 2.17941 2.02029 2.08348 2.10151 2.07991 2.10176 2.09949 2.05288 2.13081 1.93554 1.94750 1.95194 1.87254 1.87417 1.87840 2.10168 2.09612 2.08538 2.10146 2.09575 2.08598 2.17933 2.14741 1.95618 0.00822 -3.13621 -0.00680 3.13782 -3.04241 0.05915 -3.12243 0.02356 0.18039 -2.98522 -2.92209 0.19548 0.02857 -3.08951 -2.89092 0.27418 1.97310 -1.17188 -0.17602 2.96219 -2.20850 0.92971 -1.05658 1.05867 3.09884 1.09072 -3.07722 -1.03705 3.10110 -1.06684 0.97333 -3.13735 0.01203 0.00753 -3.12628 -3.13940 -0.00093 -0.00102 3.13745 2.09916 -1.04658 -0.04104 3.09640 -2.07589 1.06155 -0.00608 3.13990 3.12782 -0.00939 -0.00201 -3.14074 3.13540 -0.00333 3.14047 0.00116 0.00332 -3.13598 2.98475 0.89826 -1.20691 -0.15229 -2.23879 1.93923 -3.13792 0.00499 0.00091 -3.13937 -0.00088 -3.14093 3.13840 -0.00165 0.00157 -3.14068 -3.14139 -0.00046 -0.00162 3.14062 3.13844 -0.00250</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="174">-0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="174">0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00004 -0.00002 0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00004 -0.00002 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00005 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00004 0.00004 -0.00004 -0.00007 -0.00001 0.00006 0.00004 0.00000 -0.00014 -0.00013 -0.00020 -0.00020 -0.00012 -0.00012 -0.00023 -0.00023 0.00098 0.00088 0.00096 0.00086 0.00096 0.00086 0.00050 0.00048 0.00047 0.00051 0.00049 0.00047 0.00049 0.00047 0.00046 -0.00004 -0.00004 0.00006 0.00006 0.00009 0.00012 -0.00001 0.00002 0.00027 0.00031 0.00029 0.00033 0.00027 0.00031 -0.00006 -0.00009 -0.00006 -0.00009 0.00001 0.00000 0.00004 0.00003 0.00001 -0.00002 -0.00002 -0.00005 -0.00033 -0.00034 -0.00034 -0.00037 -0.00038 -0.00039 -0.00004 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="174">0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00006 0.00001 0.00006 0.00012 0.00015 0.00003 0.00009 0.00006 0.00006 0.00002 0.00002 0.00007 0.00007 0.00005 0.00005 0.00001 0.00003 0.00000 0.00002 0.00001 0.00002 0.00011 0.00010 0.00008 0.00012 0.00011 0.00010 0.00011 0.00011 0.00009 -0.00005 -0.00002 -0.00006 -0.00004 0.00001 -0.00004 0.00003 -0.00002 0.00009 0.00004 0.00009 0.00004 0.00012 0.00007 0.00006 0.00007 0.00003 0.00005 -0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00001 -0.00001 0.00002 -0.00076 -0.00076 -0.00079 -0.00071 -0.00071 -0.00074 0.00004 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="174">0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00004 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00006 -0.00007 -0.00001 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00003 -0.00001 0.00010 0.00021 0.00008 0.00009 -0.00008 -0.00008 -0.00018 -0.00018 -0.00005 -0.00005 -0.00017 -0.00018 0.00099 0.00090 0.00096 0.00088 0.00097 0.00088 0.00061 0.00058 0.00055 0.00063 0.00060 0.00057 0.00060 0.00057 0.00055 -0.00009 -0.00006 -0.00001 0.00002 0.00010 0.00008 0.00002 0.00000 0.00037 0.00036 0.00037 0.00037 0.00039 0.00038 0.00000 -0.00002 -0.00003 -0.00004 0.00000 0.00003 0.00001 0.00004 -0.00002 -0.00001 -0.00003 -0.00002 -0.00109 -0.00110 -0.00113 -0.00108 -0.00109 -0.00113 0.00000 0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="174">2.37200 2.63059 2.53952 2.62236 2.49034 2.67992 1.94289 2.64625 1.92187 1.92410 2.86958 2.95361 2.09228 2.09426 2.64164 2.72429 2.86510 2.08565 2.09772 2.70885 2.07550 2.73757 2.70686 2.87627 2.70364 2.07541 2.64111 2.07350 2.64133 2.06808 2.08189 2.09608 2.09708 2.70638 2.07063 2.07029 2.05395 2.06498 2.08079 2.12065 2.08107 2.02867 2.16142 2.07212 1.98781 1.91043 1.91653 1.91379 1.87357 1.85694 2.13762 2.09909 2.04648 1.99240 1.92327 1.87796 1.87784 1.91353 1.87575 2.10326 2.09954 2.08036 2.05239 2.15272 2.07807 2.02131 2.17811 2.08376 2.13084 2.06819 2.08416 2.17941 2.02029 2.08348 2.10151 2.07992 2.10176 2.09949 2.05288 2.13081 1.93550 1.94756 1.95187 1.87253 1.87419 1.87843 2.10168 2.09612 2.08539 2.10146 2.09574 2.08598 2.17932 2.14739 1.95621 0.00824 -3.13622 -0.00683 3.13781 -3.04231 0.05936 -3.12235 0.02365 0.18031 -2.98530 -2.92227 0.19530 0.02853 -3.08956 -2.89110 0.27401 1.97408 -1.17097 -0.17506 2.96307 -2.20753 0.93060 -1.05597 1.05925 3.09939 1.09134 -3.07663 -1.03648 3.10171 -1.06627 0.97388 -3.13743 0.01197 0.00753 -3.12626 -3.13930 -0.00085 -0.00099 3.13745 2.09953 -1.04623 -0.04066 3.09677 -2.07550 1.06193 -0.00608 3.13988 3.12779 -0.00943 -0.00201 -3.14071 3.13541 -0.00330 3.14045 0.00115 0.00329 -3.13601 2.98366 0.89716 -1.20805 -0.15337 -2.23988 1.93810 -3.13792 0.00500 0.00089 -3.13938 -0.00087 -3.14094 3.13840 -0.00167 0.00158 -3.14068 -3.14140 -0.00047 -0.00162 3.14064 3.13846 -0.00247</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">0.000014 0.000003 0.004899 0.001376</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">-1.402094e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 2 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 12 13 14 14 15 15 16 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">19 12 13 4 11 19 33 19 34 35 7 8 20 21 9 13 11 22 23 10 24 12 14 16 15 25 17 26 18 27 28 29 30 18 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.2552 1.392 1.3439 1.3877 1.3178 1.4181 1.0281 1.4003 1.017 1.0182 1.5185 1.563 1.1072 1.1082 1.3979 1.4416 1.5161 1.1037 1.1101 1.4335 1.0983 1.4487 1.4324 1.5221 1.4307 1.0983 1.3976 1.0972 1.3977 1.0944 1.1017 1.1092 1.1097 1.4322 1.0957 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="59">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">12 4 3 3 19 19 19 34 7 7 7 8 8 20 6 6 9 6 6 6 11 11 22 7 7 10 9 9 12 3 3 8 2 2 10 2 2 7 10 10 17 12 12 18 11 11 11 28 28 29 14 14 18 15 15 17 1 1 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">13 11 19 33 33 34 35 35 8 20 21 20 21 21 9 13 13 11 22 23 22 23 23 10 24 24 12 14 14 8 16 16 10 15 15 7 25 25 17 26 26 18 27 27 28 29 30 29 30 30 18 31 31 17 32 32 4 5 5</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">117.6824 118.3122 119.2211 121.5044 119.2354 116.2346 123.8392 118.7236 113.8918 109.4601 109.8086 109.6516 107.3498 106.395 122.4755 120.2696 117.2546 114.1548 110.1952 107.6001 107.5944 109.635 107.4734 120.5078 120.2947 119.196 117.5931 123.3417 119.0647 115.8143 124.7942 119.391 122.0882 118.4985 119.4132 124.8713 115.7542 119.3743 120.4074 119.1703 120.4221 120.2922 117.6212 122.0866 110.898 111.5835 111.8377 107.2885 107.382 107.6242 120.4174 120.099 119.4835 120.4048 120.0775 119.5177 124.8667 123.0373 112.081</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="78">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">13 13 12 12 11 11 4 4 3 3 33 33 34 34 35 35 8 8 20 20 21 21 7 7 7 20 20 20 21 21 21 6 6 13 13 6 6 9 9 6 6 22 22 23 23 7 7 24 24 9 9 14 14 9 9 12 12 3 3 3 8 8 8 2 2 10 10 10 10 26 26 12 12 27 27 14 14 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">12 12 13 13 4 4 11 11 19 19 19 19 19 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 13 13 13 13 11 11 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="78">10 15 7 25 19 33 8 16 1 5 1 5 1 4 1 4 9 13 9 13 9 13 11 22 23 11 22 23 11 22 23 10 24 10 24 2 25 2 25 3 16 3 16 3 16 12 14 12 14 2 15 2 15 17 26 17 26 28 29 30 28 29 30 18 27 18 27 18 31 18 31 17 32 17 32 15 32 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="78">0.471 -179.6916 -0.3897 179.7837 -174.3174 3.3891 -178.9023 1.3501 10.3358 -171.0407 -167.4233 11.2001 1.6371 -177.0157 -165.6376 15.7096 113.0502 -67.1436 -10.0852 169.721 -126.5376 53.2686 -60.5374 60.6571 177.5503 62.4935 -176.312 -59.4188 177.68 -61.1255 55.7677 -179.7566 0.689 0.4316 -179.1227 -179.8743 -0.0535 -0.0582 179.7626 120.2731 -59.9648 -2.3512 177.4109 -118.94 60.8222 -0.3485 179.9028 179.2107 -0.5381 -0.1149 -179.9509 179.6449 -0.191 179.9356 0.0666 0.1903 -179.6786 171.0137 51.4662 -69.1511 -8.7256 -128.273 111.1097 -179.7895 0.2857 0.0523 -179.8724 -0.0502 -179.9619 179.8171 -0.0946 0.0901 -179.9475 -179.9886 -0.0262 -0.0928 179.9445 179.8195</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.880353"
                                 y3="1.766876"
                                 z3="2.70711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.373895"
                                 y3="-0.131035"
                                 z3="1.164333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.822961"
                                 y3="0.110171"
                                 z3="0.764837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.05945"
                                 y3="1.440952"
                                 z3="0.515048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.670705"
                                 y3="3.589251"
                                 z3="1.31609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.017758"
                                 y3="-2.667572"
                                 z3="-0.332263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.133396"
                                 y3="-1.709933"
                                 z3="-0.222034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.336866"
                                 y3="-2.155851"
                                 z3="0.263332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.024513"
                                 y3="-1.547549"
                                 z3="-1.257091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.137051"
                                 y3="-0.660989"
                                 z3="-1.112048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.68628"
                                 y3="-0.758551"
                                 z3="-0.197613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.283907"
                                 y3="0.032025"
                                 z3="0.121691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.352804"
                                 y3="-0.958508"
                                 z3="0.99217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.10073"
                                 y3="-0.447262"
                                 z3="-2.144703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.388482"
                                 y3="0.925175"
                                 z3="0.310633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.822539"
                                 y3="-0.52167"
                                 z3="-1.669796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.150483"
                                 y3="0.414308"
                                 z3="-1.941571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.295548"
                                 y3="1.106323"
                                 z3="-0.70234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.552161"
                                 y3="2.203354"
                                 z3="1.627701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.179784"
                                 y3="-2.947674"
                                 z3="-1.39455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.737823"
                                 y3="-3.615324"
                                 z3="0.181372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.288846"
                                 y3="-2.191604"
                                 z3="1.376924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.165125"
                                 y3="-2.842405"
                                 z3="-0.010925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.908669"
                                 y3="-2.086371"
                                 z3="-2.196263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.359509"
                                 y3="-1.051204"
                                 z3="1.826532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.986144"
                                 y3="-0.979924"
                                 z3="-3.087023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.476937"
                                 y3="1.440975"
                                 z3="1.268201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.951485"
                                 y3="-1.458945"
                                 z3="-2.228278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.687338"
                                 y3="0.107921"
                                 z3="-1.916422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.919317"
                                 y3="-0.036612"
                                 z3="-2.071505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.891429"
                                 y3="0.583537"
                                 z3="-2.721632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.14226"
                                 y3="1.780348"
                                 z3="-0.577232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.227464"
                                 y3="1.779556"
                                 z3="-0.438817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.858203"
                                 y3="4.185038"
                                 z3="2.11808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.029482"
                                 y3="4.012674"
                                 z3="0.661252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a34" order="S"/>
                           <bond atomRefs2="a5 a35" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C14H16N4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.17599999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H16N4O/c1-10(17-18-14(15)19)6-7-11-8-12-4-2-3-5-13(12)16-9-11/h2-5,8-9,18H,6-7,15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,14,15,8,6,9,13,11,7,10,12,19,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1/rA:35O1N2N2NNCC3CC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s7;s9;s3s8;s2s10;s2s7;s10;s12;s11;s14;s15s17;s1s4s5;s6;s6;s8;s8;s9;s13;s14;s15;s16;s16;s16;s17;s18;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 5.795632 0.000000 2.763182 4.222722 0.000000 2.363312 4.748396 1.374518 0.000000 2.302160 6.269892 3.623058 2.372865 0.000000 6.090695 3.793919 3.489734 4.665449 6.993070 0.000000 6.064509 2.440035 3.609257 4.545947 6.702116 1.501459 0.000000 4.872596 4.322202 2.371213 3.677293 5.991129 1.535134 2.556681 0.000000 7.124466 2.826990 4.651804 5.361937 7.419774 2.506118 1.375428 3.739062 0.000000 7.529253 2.458692 5.359021 5.836884 7.595421 3.819327 2.430441 4.913473 1.429953 0.000000 4.030013 4.328244 1.303714 2.341998 4.707841 2.538987 2.975953 1.512286 3.938908 4.910217 0.000000 6.905954 1.393489 5.147800 5.539970 7.038313 4.288926 2.788774 5.114529 2.445847 1.422655 5.042789 0.000000 5.318680 1.325511 3.358458 4.198634 6.080762 2.559973 1.444670 3.033012 2.420194 2.774849 3.269801 2.338386 0.000000 8.785102 3.745888 6.623162 6.970470 8.609463 5.017635 3.754473 6.187516 2.511805 1.428542 6.113718 2.456310 4.201481 0.000000 7.699839 2.429598 6.281127 6.471757 7.611857 5.721547 4.221743 6.501890 3.763040 2.471036 6.324238 1.433005 3.637045 2.827554 0.000000 5.051111 5.078872 2.515285 2.946448 5.151172 3.106626 3.499362 2.577481 4.002819 4.992797 1.497332 5.439834 4.166497 5.942743 6.677742 0.000000 9.377313 4.201604 7.486392 7.685838 9.047851 6.228850 4.858621 7.317992 3.753543 2.428638 7.152504 2.808433 4.991375 1.373152 2.431883 7.040806 0.000000 8.882907 3.681247 7.336082 7.462574 8.584881 6.527669 5.048317 7.454074 4.248583 2.819639 7.244200 2.424839 4.762365 2.433439 1.371750 7.365697 1.426752 0.000000 1.209689 5.470842 2.378588 1.435973 1.425435 5.830144 5.684951 4.726639 6.583103 6.933817 3.585304 6.406436 5.064585 8.094304 7.179202 4.339538 8.675893 8.259486 0.000000 6.807618 4.582861 4.088202 5.141959 7.502243 1.110479 2.152031 2.171266 2.614990 4.038580 2.914524 4.814016 3.464396 5.013740 6.227011 2.942771 6.325654 6.847869 6.426139 0.000000 6.724799 4.191162 4.309007 5.573798 7.860998 1.113741 2.133606 2.166499 3.074199 4.320409 3.478687 4.736831 2.984214 5.493790 6.136712 4.164560 6.681344 6.957709 6.623396 1.767658 0.000000 4.468988 4.207946 2.440921 3.812102 5.944032 2.182551 2.942096 1.115200 4.281494 5.303426 2.165817 5.237385 2.940557 6.670241 6.563790 3.515112 7.698581 7.652052 4.579794 3.079404 2.421156 0.000000 5.398587 5.416222 3.071903 4.316823 6.586560 2.178304 3.493895 1.110219 4.558799 5.838160 2.146297 6.162133 4.114741 7.039223 7.566229 2.873157 8.237214 8.469483 5.319265 2.422205 2.554638 1.765653 0.000000 7.862907 3.915786 5.245758 5.961475 8.094441 2.742884 2.154143 4.072829 1.088941 2.171672 4.322195 3.428089 3.427414 2.737603 4.637177 4.080119 4.102148 4.888359 7.274850 2.397128 3.271358 4.796128 4.684345 0.000000 4.594925 2.071209 2.923112 3.901348 5.723495 2.776028 2.207601 2.752050 3.416227 3.875607 3.097850 3.326788 1.100973 5.301765 4.500162 4.309435 6.056926 5.720111 4.563410 3.826855 3.069916 2.285826 3.802122 4.343124 0.000000 9.394981 4.625363 7.054845 7.442094 9.196652 5.144715 4.108436 6.398603 2.742051 2.173294 6.369779 3.437008 4.855384 1.088497 3.916037 5.996610 2.147470 3.428364 8.666678 4.908305 5.612100 7.015733 7.125260 2.516661 5.944872 0.000000 7.503758 2.627697 6.458570 6.579635 7.463657 6.296342 4.829937 6.909937 4.617657 3.446612 6.706099 2.173234 3.948914 3.918531 1.091243 7.222686 3.436618 2.159895 7.079455 6.930767 6.671698 6.815549 8.006278 5.571416 4.608797 5.006956 0.000000 5.968817 5.655269 3.381920 3.993357 6.210000 2.965628 3.688428 2.659240 4.093851 5.270285 2.164367 5.929138 4.641126 6.136758 7.233621 1.098642 7.350458 7.837638 5.351805 2.459744 3.918760 3.738096 2.622262 3.910943 4.829708 6.018500 7.871436 0.000000 4.915937 5.929944 2.817144 2.843108 4.750691 4.164082 4.557801 3.420492 5.037543 5.929734 2.169607 6.309947 5.091162 6.814559 7.462902 1.097764 7.843847 8.136171 4.119456 3.987084 5.192584 4.253201 3.550781 5.100638 5.140790 6.862148 7.952716 1.758921 0.000000 5.471142 4.617879 2.980428 3.189570 5.262133 3.280202 3.230198 3.180721 3.407688 4.214798 2.149628 4.741509 3.924096 5.037347 5.896808 1.101118 6.087913 6.465714 4.622527 3.078873 4.390736 4.083161 3.697364 3.494937 4.319385 5.097515 6.515862 1.764364 1.780685 0.000000 10.383433 5.290027 8.478877 8.627151 9.932153 7.155228 5.843533 8.286284 4.651822 3.424355 8.098984 3.897156 6.063773 2.145226 3.401499 7.863405 1.089098 2.169313 9.635077 7.147743 7.599102 8.721004 9.164774 4.823567 7.136562 2.491592 4.319115 8.119509 8.629590 6.869753 0.000000 9.601803 4.570231 8.248357 8.281082 9.193756 7.601962 6.115304 8.493382 5.337879 3.908636 8.238699 3.422763 5.736135 3.403977 2.143680 8.362476 2.170509 1.089442 8.979622 7.936652 8.016491 8.649651 9.523822 5.957858 6.638165 4.308943 2.508804 8.872862 9.085826 7.443122 2.468547 0.000000 3.212986 5.233828 2.097439 1.026031 2.559523 4.967001 4.849630 4.095559 5.460633 5.931907 2.606347 5.808894 4.728957 6.922052 6.712852 2.641006 7.652207 7.557671 2.134369 5.239573 5.973916 4.466322 4.642144 5.928035 4.622789 7.296345 6.926582 3.710286 2.277974 2.770448 8.518106 8.370868 0.000000 2.488967 6.849304 4.416733 3.276847 1.016516 7.812207 7.493976 6.779486 8.251985 8.358276 5.583450 7.678450 6.742130 9.383830 8.149111 6.129739 9.738492 9.160617 2.064269 8.389760 8.621674 6.608612 7.375498 8.981492 6.304291 10.030704 7.877592 7.181052 5.738404 6.255736 10.627779 9.698225 3.566777 0.000000 3.154857 6.067384 3.909336 2.576049 1.009587 7.046970 6.597895 6.220029 7.143598 7.188935 4.860044 6.660991 6.021795 8.083558 7.130627 5.102635 8.442442 7.997645 2.116803 7.489603 7.979244 6.289181 6.889291 7.802101 5.842045 8.669680 7.022500 6.188221 4.724857 5.009705 9.270583 8.561220 2.497231 1.684884 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5698432 0.2035274 0.1720146</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-10.02695 -9.94157 -9.93653 -9.92982 -9.92022 -9.91950 -9.91526 -9.91024 -9.90981 -9.90936 -9.90916 -9.90765 -9.90351 -9.90339 -0.98520 -0.92419 -0.86676 -0.82977 -0.78060 -0.77852 -0.75081 -0.70987 -0.68240 -0.67816 -0.66143 -0.60393 -0.58238 -0.56583 -0.54971 -0.54248 -0.53398 -0.49548 -0.47814 -0.46797 -0.45703 -0.44736 -0.44007 -0.41729 -0.40935 -0.39767 -0.39137 -0.38927 -0.38573 -0.37718 -0.37470 -0.36070 -0.35743 -0.35648 -0.34510 -0.32804 -0.31698 -0.31378 -0.30845 -0.30323 -0.29718 -0.27178 -0.23572 -0.22756 -0.21958 -0.21486 -0.21076 -0.19721 -0.19397</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="154">-0.07823 -0.04680 -0.03635 -0.01965 0.01164 0.03748 0.04265 0.06926 0.08858 0.09669 0.10092 0.10949 0.11155 0.11708 0.11807 0.13276 0.13380 0.13628 0.13834 0.14048 0.15144 0.15476 0.16053 0.17214 0.17390 0.18303 0.19444 0.19841 0.20696 0.21284 0.21934 0.22890 0.23941 0.24519 0.25012 0.25820 0.26226 0.26732 0.27573 0.27925 0.29121 0.29990 0.31086 0.31464 0.31778 0.32759 0.32856 0.33293 0.34201 0.34830 0.35851 0.35947 0.36590 0.37460 0.37554 0.37934 0.38720 0.39674 0.40407 0.41211 0.41916 0.42294 0.43089 0.44242 0.45255 0.45372 0.46197 0.47363 0.47381 0.48425 0.49472 0.50027 0.50548 0.51575 0.52207 0.54583 0.54682 0.56214 0.56310 0.58379 0.58405 0.59560 0.60144 0.61417 0.63443 0.64621 0.65502 0.66666 0.68533 0.70952 0.71889 0.74037 0.74517 0.76390 0.77347 0.77881 0.80446 0.83081 0.84833 0.86421 0.89533 0.89977 0.90483 0.92157 0.92686 0.93627 0.95048 0.95649 0.97347 0.98583 0.99890 1.01346 1.01586 1.03129 1.04450 1.05916 1.09525 1.11455 1.11766 1.13520 1.15280 1.17627 1.19773 1.20858 1.28856 1.29706 1.30451 1.32998 1.36797 1.41064 1.43326 1.46422 1.47617 1.53718 1.64238 22.29096 22.36153 22.44562 22.48925 22.55367 22.56853 22.61423 22.62444 22.63451 22.66225 22.68967 22.69230 22.77004 22.79491 31.43599 31.45046 31.53090 31.57074 41.53918</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="222">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="222">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="222">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="222">1.13245 0.85924 0.97598 0.82043 1.05012 1.28274 1.07969 0.35957 0.40479 0.23691 1.15974 0.83028 0.88619 0.76201 0.90522 0.93621 1.08622 -0.00176 0.20077 0.24021 1.15986 0.83011 0.90142 0.75868 0.87546 0.83844 1.17268 0.25291 -0.07322 0.23155 1.15920 0.83113 0.83216 0.72282 1.18786 0.92484 0.97615 0.45945 0.15825 0.16795 1.15921 0.83122 0.83172 0.74284 1.14193 0.93814 1.04055 0.46551 0.18893 0.28833 1.17423 0.81418 0.72151 0.66867 0.86508 0.89954 0.92325 0.08693 0.17817 0.21801 1.17436 0.81394 0.75687 0.38113 0.87434 0.82581 0.90161 -0.08051 0.03481 -0.21408 1.17426 0.81417 0.72338 0.66344 0.87410 0.87508 0.92804 0.13848 0.11140 0.22493 1.17434 0.81388 0.75079 0.57293 0.87746 0.83222 0.92456 0.13101 0.20178 0.24830 1.17432 0.81385 0.75852 0.37863 0.88244 0.83919 0.90556 -0.00475 0.04172 -0.20578 1.17437 0.81417 0.76430 0.33714 0.79787 0.89020 0.87589 0.21170 -0.06338 0.03583 1.17435 0.81383 0.76280 0.40883 0.86780 0.85287 0.87048 0.06413 0.12647 0.14475 1.17439 0.81398 0.76375 0.56124 0.86699 0.80342 0.92176 0.19700 0.20169 0.21832 1.17435 0.81402 0.75335 0.53050 0.87792 0.84409 0.91090 0.11888 0.19951 0.18114 1.17438 0.81399 0.75752 0.52479 0.86590 0.82385 0.93045 0.09346 0.19315 0.13512 1.17414 0.81431 0.72367 0.70361 0.92931 0.93762 0.88920 0.21144 0.26327 0.16182 1.17438 0.81410 0.75472 0.52771 0.88702 0.82778 0.90641 0.14150 0.12586 0.09199 1.17439 0.81412 0.75560 0.52567 0.89131 0.83446 0.89631 0.15590 0.19236 -0.01892 1.17450 0.81450 0.79971 0.12445 0.78581 0.85162 0.85713 0.15006 0.10317 0.08214 0.51437 0.27968 0.50787 0.25373 0.50714 0.24334 0.51106 0.26908 0.51958 0.22665 0.51353 0.21476 0.51960 0.24287 0.51330 0.22178 0.51039 0.23922 0.51087 0.26140 0.50606 0.23825 0.51910 0.24964 0.51856 0.24744 0.49537 0.21675 0.49357 0.18078 0.50219 0.20448</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.6777 0.5282 -6.4802</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.5369</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-116.0596 -90.5236 -117.3515</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.9146 -11.6687 1.7992</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.0814 17.4546 -9.3733 -1.9146 -11.6687 1.7992</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-174.7879 62.7195 -39.0737 20.2757 21.8906 -79.6809 -70.2234 -12.6807 23.9793 -6.0132</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5600.8416 -1488.9861 -1322.9455 -498.1574 -809.2664 -95.8977 -177.6581 -707.1743 -307.3754 -1105.9279 -1203.1697 -458.6802 -122.9382 -152.5446 -103.6342</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="3.273116"
                                 y3="2.317734"
                                 z3="2.510869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.910409"
                                 y3="-0.989595"
                                 z3="1.415788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.74715"
                                 y3="0.167706"
                                 z3="0.753617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.100418"
                                 y3="1.436489"
                                 z3="0.316446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.410458"
                                 y3="3.728705"
                                 z3="0.655233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.031848"
                                 y3="-2.761925"
                                 z3="-0.282017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.209995"
                                 y3="-1.902156"
                                 z3="-0.12543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.303513"
                                 y3="-2.168516"
                                 z3="0.406173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.818032"
                                 y3="-1.257783"
                                 z3="-1.206728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.986831"
                                 y3="-0.451605"
                                 z3="-1.009835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.721762"
                                 y3="-0.812284"
                                 z3="-0.127101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.507124"
                                 y3="-0.341935"
                                 z3="0.337714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.812809"
                                 y3="-1.725733"
                                 z3="1.172164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.656813"
                                 y3="0.236487"
                                 z3="-2.072592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.672767"
                                 y3="0.451965"
                                 z3="0.578393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.081666"
                                 y3="-0.666915"
                                 z3="-1.598833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.7940"
                                 y3="1.005725"
                                 z3="-1.81108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.304565"
                                 y3="1.114976"
                                 z3="-0.477489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.252377"
                                 y3="2.478621"
                                 z3="1.266184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.233348"
                                 y3="-2.92635"
                                 z3="-1.358228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.853823"
                                 y3="-3.762756"
                                 z3="0.159372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.134908"
                                 y3="-2.062622"
                                 z3="1.491747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.130757"
                                 y3="-2.895465"
                                 z3="0.266695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.408867"
                                 y3="-1.369764"
                                 z3="-2.219802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.36592"
                                 y3="-2.219586"
                                 z3="2.045424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.26732"
                                 y3="0.150309"
                                 z3="-3.09476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.039299"
                                 y3="0.516163"
                                 z3="1.607566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.136966"
                                 y3="-1.651988"
                                 z3="-2.089025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.067966"
                                 y3="-0.177003"
                                 z3="-1.731228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.330392"
                                 y3="-0.064088"
                                 z3="-2.149922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.302919"
                                 y3="1.529471"
                                 z3="-2.627976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.19644"
                                 y3="1.722664"
                                 z3="-0.289062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.288292"
                                 y3="1.629954"
                                 z3="-0.675689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.571906"
                                 y3="4.516296"
                                 z3="1.278083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.190645"
                                 y3="3.914305"
                                 z3="-0.321471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a35" order="S"/>
                           <bond atomRefs2="a5 a34" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C14H16N4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.17599999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H16N4O/c1-10(17-18-14(15)19)6-7-11-8-12-4-2-3-5-13(12)16-9-11/h2-5,8-9,18H,6-7,15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,14,15,8,6,9,13,11,7,10,12,19,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1/rA:35O1N2N2NNCC3CC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s7;s9;s3s8;s2s10;s2s7;s10;s12;s11;s14;s15s17;s1s4s5;s6;s6;s8;s8;s9;s13;s14;s15;s16;s16;s16;s17;s18;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 6.245523 0.000000 2.826163 4.844653 0.000000 2.371057 5.674753 1.387706 0.000000 2.335184 7.152092 3.623586 2.337767 0.000000 6.215016 3.831523 3.549300 4.718456 6.975994 0.000000 6.073681 2.469722 3.715071 4.722355 6.739711 1.518518 0.000000 5.049388 4.490691 2.403219 3.693125 6.005379 1.562968 2.582880 0.000000 6.583490 2.853559 4.311089 4.993337 6.797947 2.557262 1.397902 3.629728 0.000000 6.908809 2.485744 5.089586 5.586057 7.026960 3.870364 2.458337 4.833210 1.433451 0.000000 4.130362 4.885585 1.317834 2.323165 4.659069 2.584745 3.127782 1.516139 3.727493 4.804181 0.000000 6.723661 1.392040 5.295290 5.882837 7.189485 4.331828 2.815243 5.146194 2.465179 1.448661 5.270533 0.000000 5.902249 1.343866 4.053838 5.103455 6.917665 2.567313 1.441617 3.239485 2.424486 2.786190 3.875006 2.341347 0.000000 7.778416 3.772160 6.098771 6.347694 7.513214 5.079651 3.788424 6.044266 2.522634 1.432410 5.814974 2.483255 4.216527 0.000000 7.447204 2.425950 6.428595 6.849375 7.804806 5.762186 4.245944 6.527825 3.776163 2.486219 6.556374 1.430709 3.643390 2.847159 0.000000 5.082758 5.840622 2.518435 2.844812 4.950797 3.213227 3.812055 2.623047 3.963649 5.107146 1.522058 5.923715 4.895555 5.828441 7.184328 0.000000 8.387178 4.235788 7.075775 7.228066 8.087122 6.310470 4.913480 7.222997 3.787493 2.455945 6.971090 2.844214 5.024750 1.397609 2.455795 7.079376 0.000000 8.233964 3.707520 7.220778 7.454360 8.224124 6.598930 5.098288 7.431613 4.279918 2.847712 7.294270 2.453150 4.794095 2.455847 1.397727 7.680427 1.432159 0.000000 1.255211 6.221355 2.420395 1.418145 1.400343 5.898390 5.754634 4.820358 6.053448 6.419953 3.612873 6.479926 5.849031 7.147945 7.248310 4.258153 7.828819 7.874471 0.000000 6.828688 4.618375 4.040379 5.032380 7.285848 1.107189 2.156850 2.198334 2.648627 4.076186 2.863621 4.852478 3.468591 5.064307 6.263663 2.929030 6.398478 6.912055 6.338591 0.000000 6.953767 4.112174 4.402992 5.666040 7.931219 1.108233 2.162094 2.168896 3.306994 4.516645 3.503790 4.798935 2.820084 5.770630 6.199150 4.199857 6.944303 7.127891 6.777380 1.773900 0.000000 4.639143 4.185898 2.427764 3.815406 5.988844 2.202726 2.852994 1.103681 4.080365 5.083505 2.128006 5.083406 2.984068 6.399297 6.394251 3.520800 7.448179 7.445928 4.682148 3.111461 2.511345 0.000000 5.677502 5.510545 3.125262 4.332347 6.641448 2.173554 3.507285 1.110064 4.521715 5.813062 2.159166 6.189609 4.211872 6.984079 7.588832 2.906724 8.215151 8.480653 5.467593 2.498297 2.438881 1.784963 0.000000 7.038031 3.951793 4.600595 5.159718 6.989095 2.787253 2.170112 3.858853 1.098305 2.190207 3.806707 3.464101 3.434431 2.766763 4.669221 3.614335 4.155614 4.938224 6.353493 2.421186 3.602952 4.552629 4.586869 0.000000 5.834937 2.072381 4.130270 5.326514 7.181630 2.768550 2.199473 3.132989 3.421398 3.884292 4.029161 3.320633 1.098264 5.313995 4.497177 5.251404 6.084981 5.744330 5.981006 3.826489 2.725131 2.566191 3.980884 4.349275 0.000000 8.174181 4.666027 6.321014 6.488698 7.687947 5.222752 4.154771 6.206931 2.765470 2.188123 5.884261 3.475871 4.882804 1.097250 3.944404 5.614027 2.170327 3.454136 7.409853 4.973535 5.970174 6.731472 7.050912 2.555391 5.971031 0.000000 7.585053 2.614624 6.848835 7.313655 8.168613 6.327157 4.849238 6.991574 4.630734 3.464100 7.105335 2.167122 3.952962 3.941199 1.094379 7.898659 3.462223 2.185497 7.558857 6.960434 6.659508 6.692113 8.052754 5.602276 4.601060 5.038415 0.000000 6.077521 6.180491 3.397625 3.914884 6.046289 2.988104 3.888501 2.680944 4.071346 5.372045 2.174085 6.281803 5.122648 6.093807 7.610138 1.101688 7.428256 8.101206 5.322846 2.404543 3.837105 3.740945 2.663774 3.559450 5.448491 5.784988 8.358496 0.000000 4.985066 6.804776 2.835107 2.780733 4.624075 4.242646 4.884228 3.412902 5.031517 6.103801 2.188395 6.894891 5.886444 6.746122 8.102400 1.109202 7.950833 8.563899 4.086809 3.966497 5.173268 4.204740 3.501442 4.658693 6.172081 6.488621 8.795213 1.780550 0.000000 5.318343 5.617405 2.942440 2.987916 4.839495 3.528968 3.732376 3.311036 3.496727 4.482007 2.191979 5.446750 4.865906 4.996853 6.614222 1.109735 6.226355 6.943334 4.357202 3.165886 4.603612 4.158618 3.807535 3.035328 5.432973 4.698686 7.418111 1.782049 1.790871 0.000000 9.188329 5.331212 7.936816 7.967914 8.666733 7.237357 5.898375 8.156354 4.683286 3.450696 7.815646 3.939842 6.100679 2.165623 3.440772 7.772730 1.095731 2.190069 8.552652 7.219200 7.897402 8.445168 9.122429 4.871941 7.169104 2.502726 4.363038 8.109503 8.589990 6.838770 0.000000 8.940196 4.589212 8.161232 8.323845 8.887890 7.674840 6.166906 8.477850 5.375467 3.943165 8.315655 3.447875 5.765661 3.440844 2.165349 8.715081 2.190292 1.095550 8.623965 8.006162 8.179035 8.440873 9.538249 6.017618 6.657709 4.350170 2.528205 9.169177 9.566494 7.956663 2.511219 0.000000 3.259973 6.185693 2.115164 1.028133 2.488179 4.953293 5.001659 4.070453 5.048061 5.680797 2.566404 6.205012 5.611971 6.263973 7.170545 2.484048 7.199836 7.612881 2.119528 5.044656 5.975390 4.434320 4.625184 5.005154 5.964618 6.237473 7.755473 3.576529 2.233192 2.441456 7.838877 8.494042 0.000000 2.538250 7.771073 4.457076 3.260715 1.017009 7.865006 7.580841 6.859721 7.667192 7.798344 5.575935 7.838451 7.628884 8.266846 8.336285 5.948333 8.724885 8.757272 2.062610 8.234803 8.785340 6.737417 7.493446 7.920067 7.840114 8.501774 8.604654 7.040904 5.597240 5.854271 9.283926 9.335107 3.496947 0.000000 3.252382 7.286086 3.922947 2.560205 1.018193 7.016695 6.740475 6.190088 6.603307 6.807443 4.753765 7.142456 7.075918 7.126397 7.739766 4.757217 7.711293 8.002422 2.141413 7.190302 8.039230 6.334509 6.835386 6.669448 7.475022 7.186667 8.218311 5.840441 4.415418 4.462161 8.195175 8.668768 2.313713 1.751093 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4835647 0.2123780 0.1801139</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= 213 213 213 213 213 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 10731 NPrTT= 55062 LenC2= 9453 LenP2D= 30422.</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= 222 RedAO= T EigKep= 7.15D-04 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 210 210 210 211 211 MxSgAt= 35 MxSgA2= 35.</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">-835.852909804316</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.802930192256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.049979612060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.089263628885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.286333436630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.049825710733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.039437918152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.175112881577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125287170844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.204186290030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029073408453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.204775809815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000589519785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.205192009553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000416199739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.205216767567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024758014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.205218210645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001443078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.205134683863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000083526782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.205135092545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000408682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.205135013301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000079244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.205135248578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000235277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.205135260630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.205135261323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.205135261401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.205135261418</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">-836.205135261</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.328005337050e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.620184359753e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.615067955549e+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=312081689.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169136 IEndB=      169136 NGot=   939524096 MDV=   632987080</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632987080 LenY=   632937355</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=  24753 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.66619287e-01 2.07822914e-01 -2.54951568e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014422395 -0.029079458 0.054707897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012369220 0.012206165 0.006850383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004030636 -0.000617433 0.012054343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010367066 0.004851642 0.003724634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005776594 -0.008755668 0.001548496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000626536 -0.015700216 -0.005643953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008651027 -0.000962658 0.010579390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009500983 -0.005259117 0.013127700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012517715 0.006120716 -0.006968136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000337877 -0.005105285 -0.010898781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000545824 -0.010753008 0.006627734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001083588 0.006350974 0.015212627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009580078 -0.008936216 -0.002775160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012018843 -0.009623112 -0.001898023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014349801 -0.003858117 0.013775426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001246199 0.003287116 -0.008272399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013781682 0.009716251 -0.000815659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013831606 0.004556308 -0.011655462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012959532 0.037127991 -0.054466868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002549102 0.001100041 0.000902320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002749065 0.001191955 -0.000912972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001356660 0.005363602 -0.007003993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001999757 -0.001975422 -0.001982267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001896654 -0.003523877 -0.004508005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002664553 0.000923547 -0.002103550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000138615 -0.002648274 -0.005262446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000985578 0.000317321 0.002115961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000122327 -0.003314880 0.000806717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004675861 0.005435648 -0.001171622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003348115 0.003330095 -0.003154720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002636641 0.000058507 -0.003914950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003082032 0.002822403 0.001295875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000424429 0.004671197 -0.002316010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006637419 -0.001092177 0.004672768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006152632 0.001773438 -0.012277299</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.054707897</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011157899</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-836.217097576506</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.217271506264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000173929758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.217270579187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000927077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.217272295497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001716310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.217230135036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000042160461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.217230329165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000194129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.217230316676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000012489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.217230436480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000119804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.217230449893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.217230450220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.217230450310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.217230450322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-836.217230450</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.321502998027e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.591566915268e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.601139642898e+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=312081689.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169136 IEndB=      169136 NGot=   939524096 MDV=   632987080</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632987080 LenY=   632937355</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=  24753 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="222">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222</array>
                     <array dataType="xsd:string" dictRef="x:label" size="222">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-19T03:04:28.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                            dictRef="x:d"
                            size="3">4.76491281e-01 2.57100658e-01 -3.11485844e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.2111 0.6535 -7.9172</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.0359</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-108.8190 -92.4779 -119.1706</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.5012 -14.7946 -8.4556</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.9965 14.3446 -12.3481 -4.5012 -14.7946 -8.4556</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-94.7299 67.3327 -53.2119 40.2032 45.8221 -65.1359 -54.8740 -16.0667 -5.0397 -21.7123</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5130.0683 -1695.3635 -1192.3129 -416.2594 -563.8510 -27.1039 -142.6855 -444.9676 -228.2125 -1047.9194 -1144.8100 -555.6777 -136.6509 -139.2207 -182.6073</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">-836.2172305</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.576E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.226E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.484352,10.6648682,-9.1805162,-3.3465369,-10.9994564,-6.2865458</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H16N4O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4764913 0.2571007 -3.1148584</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.27311616"
                        y3="2.31773392"
                        z3="2.51086875">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000002834 -0.000000596 -0.000002967</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000014219 -0.000012674 -0.000000013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000003405 -0.000003053 0.000004413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000002820 0.000002796 -0.000002089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000005593 -0.000005133 0.000001635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000002874 -0.000002004 0.000001691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000005144 0.000001969 -0.000024145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000007624 0.000000589 -0.000003888</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000009024 -0.000004908 0.000002397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000007880 0.000001867 0.000009643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000001888 0.000004534 -0.000005722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000001048 0.000003968 -0.000014355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000014768 0.000007377 0.000015637</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000000320 0.000002730 -0.000003483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001046 -0.000003148 0.000000013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000005489 0.000005584 0.000002780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000458 -0.000003210 -0.000005266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000043 -0.000000864 0.000002879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002067 0.000004420 0.000010475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001456 -0.000002630 0.000000221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000519 -0.000000751 -0.000001762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001992 -0.000000813 -0.000000350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002939 0.000000179 0.000002833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001719 0.000002518 -0.000000728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000108 -0.000002377 -0.000005812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001363 0.000000151 -0.000000741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000713 -0.000002666 -0.000001752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000004586 0.000002477 0.000000241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001581 0.000003860 0.000001355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002702 -0.000002975 0.000002214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000353 0.000001535 0.000000473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001250 -0.000002362 -0.000002486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000003590 -0.000001671 0.000004282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000002085 0.000000752 0.000005518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000000306 0.000004529 0.000006860</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.91040853"
                        y3="-0.98959509"
                        z3="1.41578774"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.74714998"
                        y3="0.16770551"
                        z3="0.75361688"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.1004182"
                        y3="1.4364892"
                        z3="0.31644577"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.4104577"
                        y3="3.72870479"
                        z3="0.65523337"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.03184778"
                        y3="-2.76192496"
                        z3="-0.2820168"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.20999472"
                        y3="-1.9021556"
                        z3="-0.12542967"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.30351273"
                        y3="-2.16851631"
                        z3="0.40617269"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.81803158"
                        y3="-1.25778333"
                        z3="-1.20672796"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.98683118"
                        y3="-0.45160491"
                        z3="-1.00983538"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.72176166"
                        y3="-0.81228406"
                        z3="-0.12710059"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.50712364"
                        y3="-0.34193511"
                        z3="0.33771356"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.8128092"
                        y3="-1.72573272"
                        z3="1.17216443"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.65681299"
                        y3="0.23648711"
                        z3="-2.07259226"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.67276659"
                        y3="0.45196487"
                        z3="0.57839274"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.08166588"
                        y3="-0.66691501"
                        z3="-1.5988333"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.79400034"
                        y3="1.0057247"
                        z3="-1.81108035"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.30456544"
                        y3="1.1149763"
                        z3="-0.47748897"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.25237671"
                        y3="2.47862115"
                        z3="1.26618445"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.23334797"
                        y3="-2.92635013"
                        z3="-1.3582276"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.85382266"
                        y3="-3.76275575"
                        z3="0.159372"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.13490779"
                        y3="-2.06262232"
                        z3="1.4917467"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.13075702"
                        y3="-2.89546541"
                        z3="0.26669523"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.40886693"
                        y3="-1.36976404"
                        z3="-2.21980166"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.36591963"
                        y3="-2.21958552"
                        z3="2.04542427"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.26732034"
                        y3="0.150309"
                        z3="-3.0947597"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.03929883"
                        y3="0.51616326"
                        z3="1.6075661"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.13696636"
                        y3="-1.65198824"
                        z3="-2.08902527"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.06796619"
                        y3="-0.17700348"
                        z3="-1.73122789"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.33039225"
                        y3="-0.06408776"
                        z3="-2.14992193"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.30291865"
                        y3="1.52947126"
                        z3="-2.62797578"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.19644013"
                        y3="1.7226645"
                        z3="-0.28906226"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.28829159"
                        y3="1.62995371"
                        z3="-0.67568944"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.5719062"
                        y3="4.51629628"
                        z3="1.27808329"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.19064492"
                        y3="3.91430519"
                        z3="-0.32147116"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a35" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.17599999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H16N4O/c1-10(17-18-14(15)19)6-7-11-8-12-4-2-3-5-13(12)16-9-11/h2-5,8-9,18H,6-7,15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,14,15,8,6,9,13,11,7,10,12,19,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1/rA:35O1N2N2NNCC3CC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s7;s9;s3s8;s2s10;s2s7;s10;s12;s11;s14;s15s17;s1s4s5;s6;s6;s8;s8;s9;s13;s14;s15;s16;s16;s16;s17;s18;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000298448</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H16N4O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.27312"
                        y3="2.31773"
                        z3="2.51087"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.91041"
                        y3="-0.9896"
                        z3="1.41579"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.74715"
                        y3="0.16771"
                        z3="0.75362"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.10042"
                        y3="1.43649"
                        z3="0.31645"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.41046"
                        y3="3.72871"
                        z3="0.65523"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.03185"
                        y3="-2.76193"
                        z3="-0.28202"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.2100"
                        y3="-1.90216"
                        z3="-0.12543"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.30351"
                        y3="-2.16852"
                        z3="0.40617"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.81803"
                        y3="-1.25778"
                        z3="-1.20673"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.98683"
                        y3="-0.45161"
                        z3="-1.00984"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.72176"
                        y3="-0.81228"
                        z3="-0.1271"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.50712"
                        y3="-0.34194"
                        z3="0.33771"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.81281"
                        y3="-1.72573"
                        z3="1.17216"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.65681"
                        y3="0.23649"
                        z3="-2.07259"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.67277"
                        y3="0.45197"
                        z3="0.57839"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.08167"
                        y3="-0.66692"
                        z3="-1.59883"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.7940"
                        y3="1.00572"
                        z3="-1.81108"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.30457"
                        y3="1.11498"
                        z3="-0.47749"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.25238"
                        y3="2.47862"
                        z3="1.26618"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.23335"
                        y3="-2.92635"
                        z3="-1.35823"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.85382"
                        y3="-3.76276"
                        z3="0.15937"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.13491"
                        y3="-2.06262"
                        z3="1.49175"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.13076"
                        y3="-2.89547"
                        z3="0.2667"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.40887"
                        y3="-1.36976"
                        z3="-2.2198"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.36592"
                        y3="-2.21959"
                        z3="2.04542"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.26732"
                        y3="0.15031"
                        z3="-3.09476"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.0393"
                        y3="0.51616"
                        z3="1.60757"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.13697"
                        y3="-1.65199"
                        z3="-2.08902"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.06797"
                        y3="-0.1770"
                        z3="-1.73123"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.33039"
                        y3="-0.06409"
                        z3="-2.14992"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.30292"
                        y3="1.52947"
                        z3="-2.62798"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.19644"
                        y3="1.72266"
                        z3="-0.28906"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.28829"
                        y3="1.62995"
                        z3="-0.67569"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.57191"
                        y3="4.5163"
                        z3="1.27808"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.19064"
                        y3="3.91431"
                        z3="-0.32147"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a35" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
               </bondArray>
               <formula concise="C14H16N4O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.17599999999987</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/C14H16N4O/c1-10(17-18-14(15)19)6-7-11-8-12-4-2-3-5-13(12)16-9-11/h2-5,8-9,18H,6-7,15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,14,15,8,6,9,13,11,7,10,12,19,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1/rA:35O1N2N2NNCC3CC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s7;s9;s3s8;s2s10;s2s7;s10;s12;s11;s14;s15s17;s1s4s5;s6;s6;s8;s8;s9;s13;s14;s15;s16;s16;s16;s17;s18;s4;s5;s5;/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-18675.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=000298448-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">000298448</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000116 0.000034 0.082821 0.029307</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.130250e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1322.0597276406</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">520</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">68</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">68</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.273116"
                                 y3="2.317734"
                                 z3="2.510869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.910409"
                                 y3="-0.989595"
                                 z3="1.415788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.74715"
                                 y3="0.167706"
                                 z3="0.753617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.100418"
                                 y3="1.436489"
                                 z3="0.316446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.410458"
                                 y3="3.728705"
                                 z3="0.655233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.031848"
                                 y3="-2.761925"
                                 z3="-0.282017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.209995"
                                 y3="-1.902156"
                                 z3="-0.12543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.303513"
                                 y3="-2.168516"
                                 z3="0.406173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.818032"
                                 y3="-1.257783"
                                 z3="-1.206728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.986831"
                                 y3="-0.451605"
                                 z3="-1.009835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.721762"
                                 y3="-0.812284"
                                 z3="-0.127101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.507124"
                                 y3="-0.341935"
                                 z3="0.337714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.812809"
                                 y3="-1.725733"
                                 z3="1.172164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.656813"
                                 y3="0.236487"
                                 z3="-2.072592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.672767"
                                 y3="0.451965"
                                 z3="0.578393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.081666"
                                 y3="-0.666915"
                                 z3="-1.598833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.7940"
                                 y3="1.005725"
                                 z3="-1.81108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.304565"
                                 y3="1.114976"
                                 z3="-0.477489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.252377"
                                 y3="2.478621"
                                 z3="1.266184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.233348"
                                 y3="-2.92635"
                                 z3="-1.358228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.853823"
                                 y3="-3.762756"
                                 z3="0.159372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.134908"
                                 y3="-2.062622"
                                 z3="1.491747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.130757"
                                 y3="-2.895465"
                                 z3="0.266695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.408867"
                                 y3="-1.369764"
                                 z3="-2.219802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.36592"
                                 y3="-2.219586"
                                 z3="2.045424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.26732"
                                 y3="0.150309"
                                 z3="-3.09476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.039299"
                                 y3="0.516163"
                                 z3="1.607566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.136966"
                                 y3="-1.651988"
                                 z3="-2.089025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.067966"
                                 y3="-0.177003"
                                 z3="-1.731228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.330392"
                                 y3="-0.064088"
                                 z3="-2.149922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.302919"
                                 y3="1.529471"
                                 z3="-2.627976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.19644"
                                 y3="1.722664"
                                 z3="-0.289062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.288292"
                                 y3="1.629954"
                                 z3="-0.675689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.571906"
                                 y3="4.516296"
                                 z3="1.278083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.190645"
                                 y3="3.914305"
                                 z3="-0.321471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a35" order="S"/>
                           <bond atomRefs2="a5 a34" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C14H16N4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.17599999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H16N4O/c1-10(17-18-14(15)19)6-7-11-8-12-4-2-3-5-13(12)16-9-11/h2-5,8-9,18H,6-7,15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,14,15,8,6,9,13,11,7,10,12,19,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1/rA:35O1N2N2NNCC3CC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s7;s9;s3s8;s2s10;s2s7;s10;s12;s11;s14;s15s17;s1s4s5;s6;s6;s8;s8;s9;s13;s14;s15;s16;s16;s16;s17;s18;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 6.245523 0.000000 2.826163 4.844654 0.000000 2.371057 5.674753 1.387706 0.000000 2.335185 7.152092 3.623585 2.337767 0.000000 6.215016 3.831523 3.549301 4.718455 6.975995 0.000000 6.073681 2.469722 3.715072 4.722355 6.739711 1.518518 0.000000 5.049388 4.490692 2.403220 3.693125 6.005379 1.562969 2.582881 0.000000 6.583490 2.853560 4.311090 4.993337 6.797947 2.557262 1.397902 3.629728 0.000000 6.908809 2.485743 5.089586 5.586056 7.026960 3.870364 2.458336 4.833209 1.433451 0.000000 4.130362 4.885586 1.317835 2.323165 4.659070 2.584745 3.127782 1.516139 3.727493 4.804181 0.000000 6.723661 1.392040 5.295291 5.882837 7.189486 4.331829 2.815243 5.146194 2.465180 1.448662 5.270534 0.000000 5.902249 1.343867 4.053838 5.103454 6.917665 2.567313 1.441617 3.239485 2.424486 2.786189 3.875006 2.341347 0.000000 7.778416 3.772160 6.098771 6.347694 7.513215 5.079651 3.788423 6.044266 2.522633 1.432410 5.814974 2.483255 4.216527 0.000000 7.447204 2.425950 6.428596 6.849375 7.804807 5.762187 4.245944 6.527825 3.776163 2.486219 6.556375 1.430709 3.643390 2.847159 0.000000 5.082758 5.840623 2.518435 2.844812 4.950797 3.213227 3.812056 2.623047 3.963649 5.107146 1.522057 5.923715 4.895555 5.828441 7.184328 0.000000 8.387177 4.235787 7.075775 7.228065 8.087122 6.310470 4.913479 7.222997 3.787492 2.455945 6.971090 2.844214 5.024749 1.397609 2.455795 7.079375 0.000000 8.233964 3.707519 7.220777 7.454360 8.224124 6.598930 5.098287 7.431613 4.279917 2.847711 7.294270 2.453149 4.794095 2.455847 1.397726 7.680427 1.432158 0.000000 1.255211 6.221355 2.420394 1.418144 1.400343 5.898389 5.754634 4.820357 6.053448 6.419952 3.612873 6.479926 5.849032 7.147945 7.248311 4.258152 7.828819 7.874471 0.000000 6.828688 4.618376 4.040380 5.032380 7.285849 1.107189 2.156850 2.198335 2.648628 4.076186 2.863621 4.852479 3.468591 5.064307 6.263663 2.929030 6.398478 6.912055 6.338590 0.000000 6.953767 4.112175 4.402993 5.666040 7.931220 1.108233 2.162095 2.168897 3.306995 4.516645 3.503791 4.798936 2.820084 5.770630 6.199151 4.199857 6.944303 7.127891 6.777380 1.773901 0.000000 4.639143 4.185899 2.427764 3.815406 5.988844 2.202727 2.852995 1.103681 4.080366 5.083505 2.128006 5.083406 2.984068 6.399297 6.394251 3.520800 7.448179 7.445927 4.682147 3.111462 2.511346 0.000000 5.677502 5.510545 3.125262 4.332346 6.641447 2.173554 3.507285 1.110064 4.521716 5.813062 2.159165 6.189609 4.211871 6.984079 7.588833 2.906723 8.215150 8.480652 5.467593 2.498297 2.438881 1.784964 0.000000 7.038032 3.951793 4.600595 5.159718 6.989095 2.787254 2.170112 3.858854 1.098305 2.190207 3.806707 3.464102 3.434431 2.766762 4.669222 3.614335 4.155614 4.938223 6.353493 2.421186 3.602952 4.552630 4.586869 0.000000 5.834937 2.072382 4.130270 5.326514 7.181631 2.768550 2.199473 3.132990 3.421398 3.884291 4.029162 3.320633 1.098264 5.313995 4.497177 5.251404 6.084980 5.744329 5.981006 3.826489 2.725131 2.566191 3.980884 4.349275 0.000000 8.174181 4.666027 6.321014 6.488698 7.687947 5.222752 4.154771 6.206931 2.765470 2.188124 5.884261 3.475872 4.882804 1.097251 3.944405 5.614027 2.170328 3.454136 7.409853 4.973535 5.970175 6.731472 7.050912 2.555391 5.971031 0.000000 7.585053 2.614624 6.848835 7.313655 8.168613 6.327157 4.849238 6.991574 4.630734 3.464100 7.105335 2.167122 3.952962 3.941199 1.094378 7.898659 3.462222 2.185497 7.558857 6.960434 6.659509 6.692113 8.052754 5.602277 4.601060 5.038415 0.000000 6.077520 6.180491 3.397625 3.914884 6.046289 2.988103 3.888501 2.680944 4.071346 5.372045 2.174084 6.281803 5.122647 6.093807 7.610138 1.101687 7.428256 8.101205 5.322845 2.404542 3.837105 3.740945 2.663774 3.559450 5.448490 5.784988 8.358495 0.000000 4.985066 6.804776 2.835107 2.780733 4.624075 4.242646 4.884229 3.412902 5.031517 6.103801 2.188395 6.894892 5.886443 6.746122 8.102401 1.109202 7.950832 8.563898 4.086808 3.966497 5.173269 4.204740 3.501442 4.658693 6.172082 6.488621 8.795213 1.780551 0.000000 5.318343 5.617405 2.942440 2.987916 4.839495 3.528967 3.732376 3.311036 3.496727 4.482006 2.191979 5.446751 4.865905 4.996853 6.614222 1.109735 6.226355 6.943333 4.357202 3.165885 4.603612 4.158618 3.807534 3.035327 5.432973 4.698685 7.418111 1.782048 1.790871 0.000000 9.188329 5.331212 7.936816 7.967915 8.666734 7.237357 5.898375 8.156354 4.683286 3.450696 7.815647 3.939842 6.100679 2.165623 3.440772 7.772731 1.095731 2.190069 8.552653 7.219200 7.897402 8.445168 9.122429 4.871941 7.169104 2.502726 4.363038 8.109503 8.589990 6.838770 0.000000 8.940196 4.589211 8.161231 8.323845 8.887890 7.674839 6.166906 8.477849 5.375466 3.943165 8.315655 3.447874 5.765661 3.440844 2.165348 8.715080 2.190292 1.095550 8.623965 8.006161 8.179035 8.440873 9.538249 6.017618 6.657709 4.350171 2.528204 9.169177 9.566493 7.956663 2.511219 0.000000 3.259973 6.185694 2.115164 1.028133 2.488179 4.953294 5.001660 4.070453 5.048061 5.680798 2.566404 6.205012 5.611972 6.263973 7.170545 2.484048 7.199836 7.612881 2.119527 5.044657 5.975390 4.434320 4.625183 5.005155 5.964619 6.237474 7.755474 3.576529 2.233192 2.441457 7.838878 8.494042 0.000000 2.538250 7.771073 4.457076 3.260714 1.017009 7.865005 7.580841 6.859720 7.667192 7.798344 5.575935 7.838451 7.628884 8.266845 8.336285 5.948332 8.724884 8.757272 2.062610 8.234802 8.785340 6.737416 7.493445 7.920067 7.840114 8.501774 8.604654 7.040903 5.597239 5.854271 9.283926 9.335107 3.496946 0.000000 3.252382 7.286086 3.922946 2.560205 1.018192 7.016695 6.740475 6.190087 6.603307 6.807442 4.753764 7.142456 7.075918 7.126397 7.739766 4.757216 7.711293 8.002422 2.141413 7.190302 8.039230 6.334508 6.835385 6.669448 7.475023 7.186667 8.218311 5.840441 4.415417 4.462161 8.195175 8.668768 2.313712 1.751093 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H16N4O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.806047"
                                 y3="-1.885388"
                                 z3="-1.530523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.043745"
                                 y3="0.274184"
                                 z3="-1.880873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.539638"
                                 y3="0.328066"
                                 z3="-0.312317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.049125"
                                 y3="-0.744767"
                                 z3="0.405442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.867681"
                                 y3="-2.929261"
                                 z3="0.557446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.111073"
                                 y3="2.909438"
                                 z3="-0.122247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.882194"
                                 y3="1.774675"
                                 z3="-0.300097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.582226"
                                 y3="2.525603"
                                 z3="-0.484533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.54327"
                                 y3="1.179856"
                                 z3="0.778466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.469341"
                                 y3="0.107233"
                                 z3="0.562468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.153408"
                                 y3="1.398133"
                                 z3="0.352868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.692671"
                                 y3="-0.321693"
                                 z3="-0.803097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.181038"
                                 y3="1.270246"
                                 z3="-1.617103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.177766"
                                 y3="-0.546617"
                                 z3="1.621908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.609861"
                                 y3="-1.388427"
                                 z3="-1.063416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.24978"
                                 y3="1.563939"
                                 z3="1.862795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.068561"
                                 y3="-1.586282"
                                 z3="1.341033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.285263"
                                 y3="-2.010462"
                                 z3="-0.009592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.582494"
                                 y3="-1.856078"
                                 z3="-0.295728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.068344"
                                 y3="3.276883"
                                 z3="0.921318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.175774"
                                 y3="3.7641"
                                 z3="-0.766803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.646705"
                                 y3="2.22055"
                                 z3="-1.543258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.206524"
                                 y3="3.435142"
                                 z3="-0.361114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.363931"
                                 y3="1.534839"
                                 z3="1.802233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.684331"
                                 y3="1.714989"
                                 z3="-2.489839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.013927"
                                 y3="-0.219569"
                                 z3="2.656391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.754672"
                                 y3="-1.690145"
                                 z3="-2.105366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.014054"
                                 y3="2.598142"
                                 z3="2.160409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.270593"
                                 y3="1.338737"
                                 z3="2.233676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.543084"
                                 y3="0.895869"
                                 z3="2.397375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.60829"
                                 y3="-2.082518"
                                 z3="2.155324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.98618"
                                 y3="-2.827544"
                                 z3="-0.212873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.080456"
                                 y3="-0.737324"
                                 z3="1.433071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.297618"
                                 y3="-3.744071"
                                 z3="0.126694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.508366"
                                 y3="-3.009929"
                                 z3="1.50671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a35" order="S"/>
                           <bond atomRefs2="a5 a34" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C14H16N4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.17599999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H16N4O/c1-10(17-18-14(15)19)6-7-11-8-12-4-2-3-5-13(12)16-9-11/h2-5,8-9,18H,6-7,15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,14,15,8,6,9,13,11,7,10,12,19,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1/rA:35O1N2N2NNCC3CC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s7;s9;s3s8;s2s10;s2s7;s10;s12;s11;s14;s15s17;s1s4s5;s6;s6;s8;s8;s9;s13;s14;s15;s16;s16;s16;s17;s18;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4835647 0.2123780 0.1801139</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= 10731 NPrTT= 55062 LenC2= 9453 LenP2D= 30422.</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= 222 RedAO= T EigKep= 7.15D-04 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 209 209 209 210 211 MxSgAt= 35 MxSgA2= 35.</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">-835.873179592915</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.751569308945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.121610283971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.094992895065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.343423586120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.096435257497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001442362432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.145579720237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049144462741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.215740694993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070160974756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.216764630121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001023935128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.217101973445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000337343325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.217228565099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000126591653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.217233744401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005179302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.217190599982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000043144418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.217190168164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000431818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.217190885134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000716970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.217190913410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.217190934753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.217190937007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.217190937087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.217190937097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-836.217190937</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.321506156406e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.591567560881e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.601140026663e+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=312082057.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169504 IEndB=      169504 NGot=   939524096 MDV=   632986712</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632986712 LenY=   632936987</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=  24753 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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 939523520 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=311922925.</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= 24753 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 3.81D+02 1.13D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 1.25D+02 2.16D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 5.68D-01 7.29D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 2.72D-04 1.40D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">71 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 4.47D-08 1.76D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 4.98D-12 1.40D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 1.55D-15 2.88D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 502 with 108 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 186.95 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">182.058 35.261 203.237 -15.495 -3.275 175.559</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">288.820 97.545 393.098 -47.946 -2.644 399.703</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">PT2611.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-19T03:15:37.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.247054 -0.014461 0.049789 -0.412677 -0.650318 -0.549046 0.533255 -0.510043 -0.498510 0.426945 0.168962 -0.062511 -0.521847 -0.405899 -0.302118 -0.815891 -0.248243 -0.224621 0.295717 0.203351 0.224473 0.257312 0.214556 0.239390 0.246502 0.231704 0.261999 0.249038 0.233490 0.239897 0.227542 0.230989 0.286746 0.342470 0.299112</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O N N N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.247054 -0.014461 0.049789 -0.125932 -0.008736 -0.121222 0.533255 -0.038174 -0.259120 0.426945 0.168962 -0.062511 -0.275345 -0.174195 -0.040120 -0.093465 -0.020702 0.006369 0.295717</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">-8.02407947e-02 3.34329147e-01 3.14305634e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.82058288e+02 3.52605865e+01 2.03236763e+02 -1.54954258e+01 -3.27473907e+00 1.75559251e+02</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">-8.6091 -3.9615 -1.3964 -0.0004 0.0006 0.0007 13.0734 17.3794 29.5329</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="99">12.7964 17.2187 29.4597 48.7475 77.8661 104.1403 111.0552 123.1251 172.0053 181.3354 212.2835 271.6494 276.6492 287.2729 318.5473 352.5524 390.2664 410.9279 412.8940 446.3129 462.9217 482.5507 489.5183 503.1440 519.3547 552.7552 559.0531 577.4405 607.6776 626.8485 652.8182 688.9041 709.3813 753.0531 762.5660 780.1028 800.4954 854.5408 874.6167 893.3215 916.4040 930.4873 942.1550 942.4073 966.4045 970.6032 994.0565 995.3989 1015.4323 1020.7560 1024.7094 1044.9305 1103.6452 1117.5705 1153.9813 1169.3349 1183.5472 1205.5359 1212.8780 1247.4588 1268.9240 1277.9727 1291.1124 1312.8731 1344.0175 1361.7082 1366.6071 1382.2586 1398.0813 1427.6301 1445.9478 1455.2161 1455.7858 1464.9818 1479.5086 1492.0224 1501.6603 1557.1183 1600.9868 1603.0497 1608.0250 1625.8895 1684.2615 2952.2617 2965.9815 2982.5803 3022.8540 3031.6619 3071.8509 3094.5969 3104.8655 3109.1507 3116.2448 3135.8089 3153.9005 3170.7767 3417.9695 3535.2624 3692.1319</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">5.6021 5.4486 4.9265 3.7370 4.7635 4.7854 3.1673 1.4553 3.1005 3.6608 3.7132 2.6666 2.1484 2.4070 2.3039 2.4804 2.9393 3.3600 3.8036 2.8532 2.1579 2.7682 2.3564 1.2223 7.3257 3.5752 2.3698 2.8275 6.5962 4.4446 3.0324 4.1792 8.4061 4.9296 1.3215 2.9467 2.6888 2.9404 1.5620 2.0588 2.2182 2.3252 2.0362 1.5088 2.0835 1.7579 1.8565 1.3293 2.2458 1.6906 3.0258 2.2620 2.3214 1.7167 1.6507 1.2679 1.3406 1.1996 2.2660 2.1878 2.0299 1.9905 2.3787 1.4160 1.7265 3.9907 1.6895 1.2306 2.5757 4.5305 1.1484 1.3494 1.8932 1.1225 1.0906 3.3343 1.4640 7.2373 1.4263 5.9136 4.0390 6.7185 5.5547 1.0398 1.0646 1.0615 1.0975 1.1013 1.0951 1.0949 1.0909 1.0919 1.0875 1.0890 1.0948 1.0991 1.0747 1.0458 1.1033</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0005 0.0010 0.0025 0.0052 0.0170 0.0306 0.0230 0.0130 0.0540 0.0709 0.0986 0.1159 0.0969 0.1170 0.1377 0.1816 0.2638 0.3343 0.3821 0.3349 0.2725 0.3798 0.3327 0.1823 1.1642 0.6436 0.4364 0.5555 1.4351 1.0290 0.7614 1.1686 2.4923 1.6471 0.4528 1.0566 1.0151 1.2651 0.7040 0.9680 1.0975 1.1861 1.0649 0.7895 1.1465 0.9757 1.0808 0.7760 1.3644 1.0378 1.8720 1.4552 1.6660 1.2633 1.2951 1.0214 1.1065 1.0272 1.9640 2.0059 1.9257 1.9154 2.3363 1.4380 1.8375 4.3598 1.8591 1.3853 2.9663 5.4403 1.4147 1.6836 2.3640 1.4194 1.4065 4.3733 1.9451 10.3388 2.1539 8.9536 6.1534 10.4642 9.2839 5.3395 5.5177 5.5638 5.9084 5.9636 6.0885 6.1779 6.1964 6.2189 6.2219 6.3095 6.4162 6.5108 7.3974 7.7010 8.8609</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">2.7202 1.8486 10.6428 6.2015 0.1894 8.5309 1.6847 1.4969 1.4061 0.5701 1.7137 3.3196 1.3408 4.2113 19.1069 5.8043 27.3199 1.9285 9.0985 25.2149 86.0606 39.2718 97.1748 66.5960 0.0399 15.3899 40.0793 32.2302 3.0542 9.8776 3.6507 0.9174 22.9523 1.4107 55.9715 13.5128 14.5032 3.7026 8.8350 8.2879 3.5577 13.5122 8.7391 1.5560 4.3235 5.2014 8.7575 0.1321 8.8132 8.6823 3.3550 28.1590 72.2768 8.9966 46.9303 36.3813 1.0847 8.5832 2.7730 4.3492 25.3025 43.6384 244.0075 18.4596 3.4281 7.5999 11.7098 32.1241 2.4032 0.9242 69.2077 89.1282 21.2047 13.1785 35.3245 19.6672 162.2079 2.5412 112.0351 4.0843 7.6722 0.2859 303.8294 16.5239 23.3477 71.3756 27.3588 15.6391 16.0250 16.3526 17.4175 22.8838 8.0307 12.6076 25.0152 21.5684 10.2600 38.9127 38.1780</array>
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                        y3="1.629954"
                        z3="-0.675689"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.571906"
                        y3="4.516296"
                        z3="1.278083"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.190645"
                        y3="3.914305"
                        z3="-0.321471"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a35" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.17599999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H16N4O/c1-10(17-18-14(15)19)6-7-11-8-12-4-2-3-5-13(12)16-9-11/h2-5,8-9,18H,6-7,15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,18,14,15,8,6,9,13,11,7,10,12,19,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1/rA:35O1N2N2NNCC3CC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s7;s9;s3s8;s2s10;s2s7;s10;s12;s11;s14;s15s17;s1s4s5;s6;s6;s8;s8;s9;s13;s14;s15;s16;s16;s16;s17;s18;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
