<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000296414</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-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="1.14306"
                        y3="2.28516"
                        z3="-1.62734"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.26763"
                        y3="2.54715"
                        z3="-1.79354"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.10299"
                        y3="0.58997"
                        z3="0.01119"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.09185"
                        y3="-0.56925"
                        z3="0.81767"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.29309"
                        y3="1.96562"
                        z3="-1.30776"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.96272"
                        y3="1.1240"
                        z3="-0.47319"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.33525"
                        y3="-2.28606"
                        z3="2.20442"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.08238"
                        y3="-0.07509"
                        z3="0.62034"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.43388"
                        y3="-1.39939"
                        z3="-0.04452"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.24818"
                        y3="0.89791"
                        z3="0.53684"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.39523"
                        y3="0.19185"
                        z3="0.23823"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.21981"
                        y3="-2.30942"
                        z3="0.68113"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.65937"
                        y3="1.57755"
                        z3="1.69226"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.01515"
                        y3="-1.72461"
                        z3="-1.34014"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.90447"
                        y3="1.12887"
                        z3="-0.68015"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.49795"
                        y3="0.91362"
                        z3="-0.38171"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.67595"
                        y3="-0.89987"
                        z3="1.07988"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.57677"
                        y3="-3.5344"
                        z3="0.11389"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.72633"
                        y3="2.47815"
                        z3="1.62912"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.37221"
                        y3="-2.95491"
                        z3="-1.90243"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.96903"
                        y3="2.03254"
                        z3="-0.73852"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.83852"
                        y3="0.49184"
                        z3="-0.01396"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.01419"
                        y3="-1.24772"
                        z3="1.3501"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.15175"
                        y3="-3.86096"
                        z3="-1.17873"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.38182"
                        y3="2.70701"
                        z3="0.41494"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.84271"
                        y3="-0.28203"
                        z3="1.70566"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.09825"
                        y3="1.37296"
                        z3="-0.6443"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.5629"
                        y3="-2.05906"
                        z3="1.68367"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.14804"
                        y3="1.41283"
                        z3="2.63947"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.40588"
                        y3="-1.02903"
                        z3="-1.91752"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.58913"
                        y3="0.6007"
                        z3="-1.58074"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.87165"
                        y3="-1.48306"
                        z3="1.51091"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.18911"
                        y3="-4.23583"
                        z3="0.67845"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.04444"
                        y3="3.00551"
                        z3="2.52729"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.03998"
                        y3="-3.20425"
                        z3="-2.90952"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.47597"
                        y3="2.21182"
                        z3="-1.68594"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.42944"
                        y3="-4.81671"
                        z3="-1.61908"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.21089"
                        y3="3.41135"
                        z3="0.3673"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.90876"
                        y3="1.90797"
                        z3="-1.12692"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.87686"
                        y3="0.78728"
                        z3="-0.20347"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.2990"
                        y3="-2.56305"
                        z3="2.32006"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.63059"
                        y3="-2.92945"
                        z3="2.51607"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a39" order="S"/>
                  <bond atomRefs2="a6 a40" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a41" order="S"/>
                  <bond atomRefs2="a7 a42" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
               </bondArray>
               <formula concise="C18H17N5O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">318.22489999999976</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/C18H17N5O2/c19-15-11-14(17(23(24)25)18(20)22-15)21-16(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11,16,21H,19-20H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,18,20,19,21,12,14,13,15,17,9,10,11,23,8,16,22,7,6,3,4,5,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,22.2,24.1,25.1/rA:42O1O1NN2NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1s2;;;s3;s8;s8;s3;s9;s10;s9;s10;s5s11;s11;s12;s13;s14;s15;s4s6s16;s4s7s17;s18s20;s19s21;s8;s3;s12;s13;s14;s15;s17;s18;s19;s20;s21;s24;s25;s6;s6;s7;s7;/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-7064.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=000296414.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">000296414</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 16 14 14 14 14 14 12 12 12 12 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 15.9949146 14.0030740 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 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 2 2 2 2 2 0 0 0 0 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">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 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="44">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 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">5 5 8 11 27 22 23 16 22 39 40 23 41 42 9 10 26 12 14 13 15 16 17 18 28 19 29 20 30 21 31 22 23 32 24 33 25 34 24 35 25 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.2356 1.2345 1.4895 1.3711 1.0408 1.3717 1.3803 1.4164 1.3691 1.0222 1.0108 1.3824 1.0094 1.0038 1.5229 1.5208 1.1306 1.4044 1.3999 1.4021 1.4018 1.4565 1.4068 1.3963 1.0888 1.3977 1.0889 1.399 1.0901 1.3976 1.0906 1.4527 1.4089 1.083 1.3993 1.0889 1.3987 1.089 1.3973 1.0894 1.3985 1.0894 1.0883 1.0889</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="70">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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">8 8 11 22 1 1 2 22 22 39 23 23 41 3 3 3 9 9 10 8 8 12 8 8 13 3 3 16 9 9 18 10 10 19 9 9 20 10 10 21 5 5 11 11 11 23 12 12 24 13 13 25 14 14 24 15 15 25 4 4 6 4 4 7 18 18 20 19 19 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">3 3 3 4 5 5 5 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">11 27 27 23 2 16 16 39 40 40 41 42 42 9 10 26 10 26 26 12 14 14 13 15 15 16 17 17 18 28 28 19 29 29 20 30 30 21 31 31 11 22 22 23 32 32 24 33 33 25 34 34 24 35 35 25 36 36 6 16 16 7 17 17 20 37 37 21 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">123.5521 116.0787 120.329 118.0275 120.7404 119.7209 119.5369 121.6889 119.9529 118.2851 119.9098 120.6813 117.3088 113.1668 107.5745 107.7956 110.8214 107.9902 109.4095 117.8431 122.4809 119.6728 119.3201 120.7944 119.8832 119.9469 120.8288 119.2193 120.1074 120.2047 119.6844 119.9323 120.3819 119.6847 119.9956 120.6055 119.398 119.9596 120.114 119.9257 122.4696 120.9726 116.5547 119.7294 120.5194 119.7461 120.1547 119.8847 119.9605 120.1598 119.8513 119.9883 120.2953 119.6698 120.0349 120.1471 119.8146 120.0382 114.1342 123.2643 122.6015 115.231 123.111 121.6398 119.7728 120.0786 120.1485 119.9172 120.042 120.0406</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="102">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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">11 11 11 27 27 27 8 8 27 27 23 23 22 22 1 1 2 2 39 39 40 40 41 41 42 42 3 3 10 10 26 26 3 3 9 9 26 26 8 8 14 14 8 8 12 12 8 8 15 15 8 8 13 13 3 3 17 17 3 3 16 16 9 9 28 28 10 10 29 29 9 9 30 30 10 10 31 31 5 5 11 11 11 11 32 32 12 12 33 33 13 13 34 34 14 14 35 35 15 15 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">8 8 8 8 8 8 11 11 11 11 22 22 23 23 16 16 16 16 22 22 22 22 23 23 23 23 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="102">9 10 26 9 10 26 16 17 16 17 6 16 7 17 11 22 11 22 4 16 4 16 4 17 4 17 12 14 12 14 12 14 13 15 13 15 13 15 18 28 18 28 20 30 20 30 19 29 19 29 21 31 21 31 5 22 5 22 23 32 23 32 24 33 24 33 25 34 25 34 24 35 24 35 25 36 25 36 4 6 4 6 4 7 4 7 20 37 20 37 21 38 21 38 18 37 18 37 19 38 19 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="102">-76.4043 160.8375 42.948 101.2903 -21.4679 -139.3574 -178.9869 0.1948 3.4122 -177.4061 178.6672 -1.4056 -178.5374 -0.0657 -0.9956 178.3428 179.4931 -1.1686 177.7591 -2.1686 0.9232 -179.0045 -6.6 174.9035 -169.6844 11.8191 159.664 -20.9886 -79.3981 99.9493 40.4237 -140.2289 -104.357 75.0969 131.452 -49.0941 12.4829 -168.0632 179.6136 0.2959 0.2472 -179.0705 -179.7709 0.5791 -0.435 179.915 179.7777 0.1573 0.3188 -179.3017 -179.636 0.6796 -0.1851 -179.8696 -5.0247 175.6095 175.7804 -3.5854 -176.8441 3.9833 2.3435 -176.8291 0.0781 -179.7898 179.3993 -0.4685 -0.2425 -179.9845 179.3806 -0.3614 0.2997 -179.7462 179.954 -0.092 -0.0254 179.8693 179.6596 -0.4457 -176.1627 3.7585 3.2133 -176.8656 -0.4487 177.9275 178.7304 -2.8934 -0.2152 179.9083 179.6526 -0.224 0.0319 -179.8125 179.7735 -0.0709 0.0264 179.9029 -179.9275 -0.051 0.1024 179.9469 -179.7921 0.0524</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">226</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</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">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 17020 NPrTT= 88147 LenC2= 14698 LenP2D= 46026.</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= 284 RedAO= T EigKep= 7.96D-04 NBF= 284</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</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 17 out of a maximum of 226</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="120">0.00100 0.00350 0.00736 0.00944 0.01412 0.01430 0.01450 0.01458 0.01583 0.01679 0.01837 0.01888 0.01918 0.01956 0.01969 0.01996 0.02048 0.02083 0.02089 0.02090 0.02094 0.02099 0.02105 0.02108 0.02108 0.02111 0.02113 0.02115 0.02116 0.02118 0.02123 0.02144 0.02400 0.02746 0.03761 0.04631 0.05129 0.06068 0.06905 0.10761 0.13708 0.15547 0.15939 0.15994 0.15997 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16005 0.16009 0.16055 0.16195 0.19094 0.19753 0.21915 0.21981 0.22004 0.22009 0.22121 0.22619 0.23259 0.23584 0.23618 0.23663 0.24749 0.24962 0.25011 0.25213 0.25343 0.25579 0.30335 0.30454 0.31020 0.32753 0.33435 0.34676 0.34787 0.34839 0.34886 0.34901 0.34930 0.34940 0.34948 0.34956 0.35001 0.35621 0.36351 0.37064 0.41418 0.41592 0.41680 0.41735 0.41768 0.42561 0.43687 0.43815 0.44979 0.45274 0.45634 0.45772 0.45800 0.45835 0.45920 0.46035 0.46120 0.46887 0.47801 0.48614 0.49235 0.50678 0.51080 0.53123 0.63216 0.72680 0.88491 1.32041</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.42040776D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00025409 0.00000004</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000007 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="216">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 R37 R38 R39 R40 R41 R42 R43 R44 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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="216">2.49629 2.48868 2.78690 2.59807 1.95738 2.57373 2.58534 2.69016 2.58330 1.94222 1.92470 2.60693 1.92319 1.91940 2.90668 2.90938 2.10267 2.67881 2.67283 2.68004 2.67509 2.76871 2.67542 2.66803 2.07439 2.66795 2.07359 2.67194 2.07011 2.67098 2.06994 2.76160 2.68104 2.06187 2.67473 2.07099 2.67337 2.07044 2.67138 2.07078 2.67059 2.07053 2.07065 2.07061 2.16798 2.10401 2.00565 2.06548 2.07133 2.10333 2.10852 2.05968 2.04448 2.17903 2.05973 2.12488 2.09814 1.98492 1.88604 1.87854 1.97095 1.87303 1.86450 2.07730 2.12779 2.07779 2.07608 2.12826 2.07825 2.11005 2.11708 2.05604 2.10559 2.08651 2.09101 2.10552 2.08551 2.09212 2.10245 2.08071 2.09999 2.10093 2.09018 2.09205 2.11947 2.10870 2.05500 2.08679 2.10253 2.09291 2.09524 2.09288 2.09507 2.09416 2.09293 2.09608 2.09873 2.08954 2.09491 2.09913 2.08986 2.09420 2.01638 2.14051 2.12630 2.00588 2.16247 2.11484 2.08657 2.09781 2.09881 2.08838 2.09675 2.09806 -1.29565 2.78453 0.77679 1.96481 -0.23819 -2.24593 -3.03362 0.10170 -0.00488 3.13045 -3.13690 0.00475 3.12823 -0.01054 -0.00859 3.13826 3.13432 -0.00202 -3.14060 0.00093 0.00043 -3.14122 -0.01179 3.12707 -3.12186 0.01700 2.78543 -0.38278 -1.34024 1.77474 0.70983 -2.45838 -1.40258 1.70155 2.66945 -0.50961 0.61437 -2.56469 3.11229 -0.01678 -0.00346 -3.13252 -3.11207 0.03857 0.00290 -3.12965 3.10596 -0.02765 0.00075 -3.13286 -3.10233 0.04730 0.00175 -3.13180 -0.01237 3.12412 3.13528 -0.01141 -3.12908 0.05936 0.00643 -3.08832 0.00152 -3.13931 3.13055 -0.01028 -0.00231 3.14158 3.13127 -0.00803 -0.00041 -3.13970 3.13204 -0.00725 -0.00270 3.13904 3.13084 -0.01060 -3.14056 0.00109 0.00609 -3.13544 0.00484 -3.13376 3.09984 -0.03876 0.00101 3.14045 -3.14135 -0.00191 0.00136 -3.14063 3.14065 -0.00134 -0.00156 -3.14100 3.13772 -0.00172 0.00113 -3.14007 -3.14061 0.00138</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000034 0.000008 0.001157 0.000254</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">-7.686137e-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="44">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 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">5 5 8 11 27 22 23 16 22 39 40 23 41 42 9 10 26 12 14 13 15 16 17 18 28 19 29 20 30 21 31 22 23 32 24 33 25 34 24 35 25 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.321 1.317 1.4748 1.3748 1.0358 1.362 1.3681 1.4236 1.367 1.0278 1.0185 1.3795 1.0177 1.0157 1.5381 1.5396 1.1127 1.4176 1.4144 1.4182 1.4156 1.4651 1.4158 1.4119 1.0977 1.4118 1.0973 1.4139 1.0955 1.4134 1.0954 1.4614 1.4187 1.0911 1.4154 1.0959 1.4147 1.0956 1.4136 1.0958 1.4132 1.0957 1.0957 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="70">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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">8 8 11 22 1 1 2 22 22 39 23 23 41 3 3 3 9 9 10 8 8 12 8 8 13 3 3 16 9 9 18 10 10 19 9 9 20 10 10 21 5 5 11 11 11 23 12 12 24 13 13 25 14 14 24 15 15 25 4 4 6 4 4 7 18 18 20 19 19 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">3 3 3 4 5 5 5 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">11 27 27 23 2 16 16 39 40 40 41 42 42 9 10 26 10 26 26 12 14 14 13 15 15 16 17 17 18 28 28 19 29 29 20 30 30 21 31 31 11 22 22 23 32 32 24 33 33 25 34 34 24 35 35 25 36 36 6 16 16 7 17 17 20 37 37 21 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">124.2161 120.5509 114.9151 118.3431 118.6786 120.5122 120.8092 118.011 117.1398 124.8491 118.014 121.7466 120.2147 113.7275 108.0619 107.6325 112.9272 107.3166 106.8281 119.0205 121.9135 119.0488 118.9506 121.9404 119.0748 120.8969 121.2998 117.8023 120.6414 119.5484 119.8063 120.6374 119.4912 119.8699 120.4616 119.2156 120.3208 120.3744 119.7584 119.8655 121.4368 120.8195 117.743 119.5643 120.4663 119.915 120.0483 119.9133 120.0384 119.9868 119.9163 120.0968 120.2481 119.722 120.0298 120.2712 119.7401 119.9887 115.5299 122.6423 121.8278 114.9283 123.9004 121.1711 119.5514 120.1957 120.2528 119.6551 120.1348 120.2101</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="101">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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">11 11 11 27 27 27 8 8 27 27 23 23 22 22 1 1 2 2 39 39 40 40 41 41 42 42 3 3 10 10 26 26 3 3 9 9 26 26 8 8 14 14 8 8 12 12 8 8 15 15 8 8 13 13 3 3 17 17 3 3 16 16 9 9 28 28 10 10 29 29 9 9 30 30 10 10 31 31 5 5 11 11 11 11 32 32 12 12 33 33 13 13 34 34 14 14 35 35 15 15 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">8 8 8 8 8 8 11 11 11 11 22 22 23 23 16 16 16 16 22 22 22 22 23 23 23 23 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="101">9 10 26 9 10 26 16 17 16 17 6 16 7 17 11 22 11 22 4 16 4 16 4 17 4 17 12 14 12 14 12 14 13 15 13 15 13 15 18 28 18 28 20 30 20 30 19 29 19 29 21 31 21 31 5 22 5 22 23 32 23 32 24 33 24 33 25 34 25 34 24 35 24 35 25 36 25 36 4 6 4 6 4 7 4 7 20 37 20 37 21 38 21 38 18 37 18 37 19 38 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="101">-74.2352 159.5419 44.5069 112.5755 -13.6474 -128.6823 -173.8137 5.827 -0.2794 179.3614 -179.731 0.2722 179.2345 -0.6037 -0.4922 179.8088 179.5832 -0.1158 -179.9433 0.0535 0.0244 -179.9787 -0.6753 179.1678 -178.8693 0.9737 159.5933 -21.9317 -76.7898 101.6852 40.6704 -140.8546 -80.3617 97.4916 152.9483 -29.1984 35.2011 -146.9456 178.3211 -0.9611 -0.1982 -179.4804 -178.3083 2.2098 0.1663 -179.3156 177.9585 -1.584 0.0428 -179.4996 -177.7502 2.7103 0.1005 -179.439 -0.7089 178.999 179.638 -0.654 -179.2833 3.401 0.3682 -176.9475 0.0871 -179.8692 179.3674 -0.5888 -0.1324 179.9992 179.4084 -0.46 -0.0238 -179.8917 179.4524 -0.4155 -0.1549 179.8537 179.3841 -0.6073 -179.941 0.0624 0.3492 -179.6474 0.2771 -179.5515 177.6078 -2.2207 0.0578 179.9345 -179.9861 -0.1093 0.0781 -179.9447 179.9462 -0.0766 -0.0893 -179.966 179.7782 -0.0984 0.0646 -179.9126 -179.944</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.143063"
                                 y3="2.28516"
                                 z3="-1.627343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.267631"
                                 y3="2.547153"
                                 z3="-1.793536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.102987"
                                 y3="0.589966"
                                 z3="0.011186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.091854"
                                 y3="-0.569245"
                                 z3="0.817666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.293091"
                                 y3="1.96562"
                                 z3="-1.307759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.962718"
                                 y3="1.123995"
                                 z3="-0.473185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.335246"
                                 y3="-2.286063"
                                 z3="2.204418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.082384"
                                 y3="-0.07509"
                                 z3="0.620335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.433879"
                                 y3="-1.399389"
                                 z3="-0.044521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.248181"
                                 y3="0.897907"
                                 z3="0.536844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.395225"
                                 y3="0.191852"
                                 z3="0.238232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.21981"
                                 y3="-2.309424"
                                 z3="0.681126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.659365"
                                 y3="1.577549"
                                 z3="1.692258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.015153"
                                 y3="-1.724607"
                                 z3="-1.340139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.904473"
                                 y3="1.128871"
                                 z3="-0.680152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.497946"
                                 y3="0.913624"
                                 z3="-0.381711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.675947"
                                 y3="-0.899866"
                                 z3="1.079877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.576766"
                                 y3="-3.534399"
                                 z3="0.113893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.726329"
                                 y3="2.478151"
                                 z3="1.629118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.372206"
                                 y3="-2.954907"
                                 z3="-1.902432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.969025"
                                 y3="2.032535"
                                 z3="-0.738522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.838515"
                                 y3="0.49184"
                                 z3="-0.013959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.014194"
                                 y3="-1.247722"
                                 z3="1.350102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.151746"
                                 y3="-3.860962"
                                 z3="-1.178733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.381823"
                                 y3="2.707005"
                                 z3="0.41494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.84271"
                                 y3="-0.282026"
                                 z3="1.705664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.098254"
                                 y3="1.372963"
                                 z3="-0.6443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.562898"
                                 y3="-2.05906"
                                 z3="1.683673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.148035"
                                 y3="1.412829"
                                 z3="2.639465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.40588"
                                 y3="-1.029025"
                                 z3="-1.917524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.589134"
                                 y3="0.600698"
                                 z3="-1.580744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.871646"
                                 y3="-1.483056"
                                 z3="1.510906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.189107"
                                 y3="-4.235831"
                                 z3="0.678453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.044439"
                                 y3="3.005508"
                                 z3="2.527293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.039984"
                                 y3="-3.204252"
                                 z3="-2.909519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.475969"
                                 y3="2.211819"
                                 z3="-1.685935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.429441"
                                 y3="-4.816713"
                                 z3="-1.619078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.210887"
                                 y3="3.411351"
                                 z3="0.367304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.908761"
                                 y3="1.907966"
                                 z3="-1.126917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.876858"
                                 y3="0.787276"
                                 z3="-0.20347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.299003"
                                 y3="-2.563051"
                                 z3="2.320056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.630591"
                                 y3="-2.929452"
                                 z3="2.516071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a39" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a41" order="S"/>
                           <bond atomRefs2="a7 a42" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                        </bondArray>
                        <formula concise="C18H17N5O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">318.22489999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H17N5O2/c19-15-11-14(17(23(24)25)18(20)22-15)21-16(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11,16,21H,19-20H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,18,20,19,21,12,14,13,15,17,9,10,11,23,8,16,22,7,6,3,4,5,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,22.2,24.1,25.1/rA:42O1O1NN2NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1s2;;;s3;s8;s8;s3;s9;s10;s9;s10;s5s11;s11;s12;s13;s14;s15;s4s6s16;s4s7s17;s18s20;s19s21;s8;s3;s12;s13;s14;s15;s17;s18;s19;s20;s21;s24;s25;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.147103 0.000000 2.576862 4.135526 0.000000 4.777140 4.148452 4.231458 0.000000 1.235639 1.234459 2.903204 3.765438 0.000000 4.155737 2.577213 4.912920 2.300383 2.920917 0.000000 6.354852 6.272813 4.850702 2.333024 5.612333 4.631060 0.000000 3.946575 5.623661 1.489452 5.201526 4.390430 6.259141 5.187791 0.000000 4.766745 6.382667 2.514477 5.653869 5.177776 6.889679 5.346819 1.522941 0.000000 4.255433 6.210867 2.428813 6.513635 5.016545 7.284802 6.640265 1.520782 2.505722 0.000000 2.815296 3.630624 1.371103 2.861262 2.518433 3.755264 3.710745 2.521073 3.258194 3.723183 0.000000 6.143952 7.734488 3.775006 6.548585 6.526710 8.044222 5.760175 2.507924 1.404427 3.210700 4.418259 0.000000 5.096952 6.944075 3.381111 7.138109 5.803234 7.936687 7.150186 2.523312 3.657920 1.402129 4.524826 4.040316 0.000000 4.562742 6.065949 2.904060 5.663259 4.956138 6.678404 5.639600 2.562984 1.399902 3.452681 3.460346 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2838501 0.1598008 0.1255455</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="196">-0.08902 -0.04948 -0.04476 -0.04225 -0.03300 -0.02199 -0.00819 0.05740 0.07701 0.08247 0.08588 0.08929 0.09395 0.09821 0.10575 0.10946 0.11273 0.12340 0.12645 0.12944 0.13289 0.13550 0.13967 0.14513 0.14729 0.15245 0.16129 0.16635 0.17288 0.17936 0.19500 0.20038 0.20750 0.20973 0.21623 0.21778 0.22153 0.22795 0.23958 0.24228 0.25130 0.25797 0.25843 0.26440 0.26876 0.27916 0.28067 0.28603 0.28747 0.29953 0.30536 0.30691 0.31703 0.31885 0.32983 0.33471 0.34053 0.34515 0.34832 0.35490 0.35895 0.36023 0.36362 0.36932 0.37581 0.37770 0.37989 0.38190 0.38963 0.39276 0.39705 0.40101 0.40726 0.40793 0.41426 0.41679 0.42016 0.42615 0.42810 0.43690 0.44280 0.44732 0.44901 0.45413 0.47314 0.47429 0.48253 0.49004 0.50141 0.51121 0.51749 0.52371 0.52969 0.54203 0.55334 0.55949 0.56458 0.58256 0.59389 0.60020 0.60393 0.61228 0.62052 0.62163 0.62619 0.64064 0.64403 0.64957 0.65338 0.66389 0.66997 0.67668 0.68225 0.69363 0.71463 0.72829 0.73292 0.74423 0.75313 0.75514 0.77503 0.79150 0.79528 0.81121 0.84616 0.87168 0.88602 0.89973 0.90143 0.90891 0.91720 0.92420 0.93001 0.94619 0.95981 0.96468 0.97246 0.98191 1.00470 1.01219 1.01753 1.03078 1.04492 1.04769 1.06692 1.07218 1.08641 1.10747 1.12823 1.13568 1.15806 1.17484 1.18224 1.19935 1.20906 1.25713 1.27357 1.28904 1.30539 1.33334 1.35306 1.36681 1.39978 1.43396 1.49295 1.51508 1.52197 1.52761 1.62559 1.68067 1.83106 22.27145 22.32042 22.38466 22.53573 22.54078 22.55468 22.55825 22.57532 22.58992 22.64443 22.67085 22.67769 22.68957 22.69905 22.70645 22.74679 22.78971 22.80254 31.37006 31.45879 31.50815 31.56667 31.58750 41.51235 41.62393</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="284">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                             rows="284">1.13253 0.85904 0.96930 0.92145 0.96823 1.21844 1.18653 0.19093 0.41416 0.40631 1.13253 0.85904 0.97012 0.91937 1.08106 1.14504 1.14561 0.25983 0.36895 0.38101 1.15913 0.83105 0.81344 0.78312 0.93499 1.07319 1.10041 0.09382 0.31497 0.36325 1.15964 0.83047 0.87362 0.74368 1.08926 0.92855 0.94196 0.27304 0.09000 0.19053 1.15944 0.83057 0.89412 0.56391 0.96526 1.01718 1.01553 0.02263 0.22774 0.24605 1.15908 0.83125 0.82373 0.75035 0.96426 1.07643 1.11101 0.19226 0.32272 0.39673 1.15906 0.83131 0.82056 0.74835 0.99854 1.03732 1.12261 0.18727 0.29733 0.42445 1.17431 0.81389 0.72009 0.74901 0.81914 0.87932 0.91355 0.07124 0.06334 0.19582 1.17437 0.81387 0.75602 0.38436 0.82201 0.87524 0.90197 0.06464 -0.08304 -0.19987 1.17435 0.81381 0.75219 0.39852 0.85426 0.82519 0.92490 -0.03417 0.04782 -0.24397 1.17440 0.81403 0.77210 0.27874 0.85921 0.87728 0.83749 -0.09881 -0.03178 0.07389 1.17434 0.81402 0.75054 0.54241 0.81891 0.89901 0.91727 0.19005 0.07261 0.23664 1.17436 0.81398 0.75289 0.54707 0.86578 0.83598 0.92750 0.17095 0.17039 0.20693 1.17434 0.81400 0.75068 0.54576 0.82414 0.90881 0.90256 0.21468 0.13154 0.13055 1.17434 0.81397 0.75212 0.54073 0.85760 0.84646 0.93092 0.12072 0.15881 0.18256 1.17407 0.81405 0.73641 0.39500 0.90667 0.86086 0.88926 -0.02493 0.10086 0.13882 1.17410 0.81420 0.73186 0.51828 0.90768 0.90026 0.90110 0.06924 0.19384 0.24990 1.17439 0.81411 0.75542 0.51829 0.81431 0.90375 0.90376 0.21226 0.10045 0.03421 1.17438 0.81411 0.75582 0.51304 0.85575 0.83507 0.93104 0.09869 0.16528 0.08529 1.17439 0.81409 0.75523 0.52091 0.80727 0.89468 0.91896 0.16919 0.02008 0.16833 1.17438 0.81409 0.75571 0.51723 0.85826 0.82915 0.93386 0.12236 0.12042 0.10814 1.17444 0.81404 0.77792 0.27335 0.88759 0.83625 0.81272 0.10549 0.09018 0.13794 1.17446 0.81405 0.77858 0.26987 0.92823 0.81424 0.79066 0.16900 0.02546 0.07024 1.17439 0.81413 0.75516 0.52733 0.81045 0.91259 0.89875 0.17213 0.15170 0.03192 1.17439 0.81413 0.75605 0.52575 0.86834 0.83980 0.91132 0.18105 0.19158 -0.02088 0.50621 0.27792 0.46425 0.14980 0.51986 0.23880 0.51967 0.24130 0.51697 0.21732 0.51795 0.22228 0.51837 0.23289 0.51950 0.25169 0.51917 0.24915 0.51905 0.24827 0.51860 0.24920 0.51918 0.24729 0.51877 0.24645 0.47195 0.15897 0.49354 0.18775 0.49278 0.18210 0.50144 0.18875</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.4952 -4.3618 3.1562</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.5877</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-130.9449 -139.9328 -138.3827</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.5175 3.5548 1.9482</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.4752 -3.5126 -1.9626 -10.5175 3.5548 1.9482</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">83.2419 -72.3196 12.1891 -29.4873 23.3430 5.9019 -21.4657 -36.4698 43.9157 -12.8778</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6298.8006 -3418.2963 -1309.8075 -135.2705 2.6155 -96.3288 110.5915 44.3405 98.1224 -1512.6344 -1364.8067 -739.5187 -64.9123 120.3442 -127.9122</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="1.085661"
                                 y3="2.560936"
                                 z3="-1.311715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.331505"
                                 y3="2.853171"
                                 z3="-1.45261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.080029"
                                 y3="0.570241"
                                 z3="0.00108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.086795"
                                 y3="-0.615925"
                                 z3="0.812516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.30626"
                                 y3="2.150351"
                                 z3="-1.01754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.967153"
                                 y3="1.181929"
                                 z3="-0.336924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.329715"
                                 y3="-2.470881"
                                 z3="1.975155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.108346"
                                 y3="-0.089101"
                                 z3="0.573765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.426477"
                                 y3="-1.452817"
                                 z3="-0.062604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.286581"
                                 y3="0.898791"
                                 z3="0.495426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.375148"
                                 y3="0.183009"
                                 z3="0.251889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.235835"
                                 y3="-2.372475"
                                 z3="0.650602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.396321"
                                 y3="1.915681"
                                 z3="1.477883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.961309"
                                 y3="-1.803199"
                                 z3="-1.351552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.237026"
                                 y3="0.849247"
                                 z3="-0.552482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.505745"
                                 y3="0.970288"
                                 z3="-0.246686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.662064"
                                 y3="-0.981485"
                                 z3="1.00425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.578345"
                                 y3="-3.619522"
                                 z3="0.084109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.437966"
                                 y3="2.866655"
                                 z3="1.415805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.301814"
                                 y3="-3.051477"
                                 z3="-1.921683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.278826"
                                 y3="1.802192"
                                 z3="-0.618097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.853134"
                                 y3="0.507681"
                                 z3="0.079138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.012248"
                                 y3="-1.338537"
                                 z3="1.253969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.111785"
                                 y3="-3.963489"
                                 z3="-1.207165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.383248"
                                 y3="2.812334"
                                 z3="0.364697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.907824"
                                 y3="-0.266311"
                                 z3="1.65379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.015811"
                                 y3="1.442187"
                                 z3="-0.549744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.60843"
                                 y3="-2.105484"
                                 z3="1.648036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.658482"
                                 y3="1.96547"
                                 z3="2.288548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.326355"
                                 y3="-1.099265"
                                 z3="-1.900489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.168293"
                                 y3="0.063062"
                                 z3="-1.312093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.854894"
                                 y3="-1.626817"
                                 z3="1.354268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.206567"
                                 y3="-4.320619"
                                 z3="0.645212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.511554"
                                 y3="3.647238"
                                 z3="2.181104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.933298"
                                 y3="-3.31122"
                                 z3="-2.920444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.007429"
                                 y3="1.755568"
                                 z3="-1.43509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.375249"
                                 y3="-4.931107"
                                 z3="-1.648694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.192118"
                                 y3="3.549709"
                                 z3="0.313657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.834802"
                                 y3="2.036321"
                                 z3="-0.892647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.870877"
                                 y3="0.795732"
                                 z3="-0.069544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.314069"
                                 y3="-2.68837"
                                 z3="2.114716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.612589"
                                 y3="-3.092191"
                                 z3="2.33759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a39" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a41" order="S"/>
                           <bond atomRefs2="a7 a42" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                        </bondArray>
                        <formula concise="C18H17N5O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">318.22489999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H17N5O2/c19-15-11-14(17(23(24)25)18(20)22-15)21-16(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11,16,21H,19-20H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,18,20,19,21,12,14,13,15,17,9,10,11,23,8,16,22,7,6,3,4,5,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,22.2,24.1,25.1/rA:42O1O1NN2NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1s2;;;s3;s8;s8;s3;s9;s10;s9;s10;s5s11;s11;s12;s13;s14;s15;s4s6s16;s4s7s17;s18s20;s19s21;s8;s3;s12;s13;s14;s15;s17;s18;s19;s20;s21;s24;s25;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.269156 0.000000 2.587971 4.230494 0.000000 4.859179 4.211400 4.256712 0.000000 1.320978 1.316955 2.913836 3.764531 0.000000 4.232949 2.590975 4.936840 2.308359 2.912289 0.000000 6.415487 6.332070 4.868866 2.316411 5.599952 4.622762 0.000000 3.923187 5.698722 1.474766 5.227240 4.382571 6.273480 5.228111 0.000000 4.897074 6.565976 2.523169 5.644678 5.275230 6.920667 5.273545 1.538146 0.000000 4.171390 6.259180 2.439911 6.558570 4.994963 7.306820 6.714690 1.539580 2.565393 0.000000 2.860629 3.723227 1.374841 2.881949 2.519693 3.774525 3.719289 2.519006 3.259438 3.738972 0.000000 6.262713 7.919985 3.800616 6.564095 6.623389 8.092715 5.721842 2.547731 1.417566 3.275338 4.441697 0.000000 4.508038 6.501897 3.181739 6.991605 5.328834 7.619229 7.230262 2.548620 3.828901 1.418213 4.327724 4.370175 0.000000 4.820513 6.334055 2.923562 5.619268 5.139954 6.714694 5.470436 2.581975 1.414403 3.531066 3.460502 2.440720 4.888255 0.000000 4.710831 6.926149 3.374482 7.592648 5.712895 8.213750 7.780378 2.584610 2.969439 1.415596 4.728957 3.581799 2.442632 3.585089 0.000000 2.383503 2.383565 2.470936 2.477439 1.423573 2.472137 4.178175 3.854490 4.622520 4.849972 1.465140 5.870415 5.281871 4.575305 5.752180 0.000000 4.271379 4.850545 2.432497 2.459617 3.782991 4.171656 2.437625 2.942250 3.301427 4.402969 1.415773 4.153738 5.008831 3.620374 5.456746 2.466993 0.000000 7.319244 8.898516 4.962657 7.346854 7.639662 8.953532 6.308771 3.855455 2.458238 4.546368 5.487941 1.411862 5.710886 2.823997 4.561689 6.857386 5.078087 0.000000 5.291127 7.352124 4.432974 8.313505 6.279363 8.749650 8.637342 3.856509 4.988950 2.458714 5.632293 5.429470 1.411818 5.966543 2.825680 6.456608 6.402177 6.677040 0.000000 6.129541 7.520142 4.327049 6.514972 6.394895 7.728721 6.080584 3.878190 2.455082 4.734639 4.727837 2.819591 6.117815 1.413927 4.564581 5.785992 4.650863 2.444466 7.122237 0.000000 5.462098 7.727749 4.571728 8.824826 6.606370 9.271025 9.103516 3.879365 4.363434 2.454610 5.945254 4.817806 2.819546 4.954061 1.413421 6.845466 6.758331 5.725357 2.444767 5.841236 0.000000 3.716078 2.849504 3.774431 1.361959 2.508762 1.367024 3.569409 5.021662 5.633643 6.166227 2.505129 6.759986 6.557030 5.528644 7.126428 1.461377 2.806107 7.641842 7.778919 6.576045 8.263816 0.000000 5.049789 4.999792 3.716325 1.368101 4.222619 3.564455 1.379528 4.359249 4.631274 5.801604 2.449360 5.382885 6.316066 4.774286 6.863168 2.799854 1.418746 6.150299 7.701629 5.624060 8.156504 2.344321 0.000000 7.266548 8.726770 5.178669 7.328553 7.545470 8.794544 6.478036 4.380580 2.843086 5.154721 5.610792 2.449084 6.469551 2.451795 4.985700 6.825412 5.293830 1.415408 7.435698 1.413633 6.187580 7.564800 6.261250 0.000000 5.725602 7.926013 5.007998 9.148505 6.862821 9.517378 9.486608 4.380299 5.207360 2.841610 6.331287 5.619196 2.447662 5.996526 2.451276 7.157175 7.165744 6.686193 1.414686 7.007642 1.413214 8.557509 8.527244 7.317245 0.000000 4.556482 6.111694 2.099315 5.077026 4.827690 6.369905 4.787498 1.112684 2.150071 2.144817 2.716464 2.684385 2.647198 3.375939 3.396658 4.097980 2.745488 4.061842 4.034072 4.549328 4.561122 5.073984 4.083685 4.827391 4.818546 0.000000 1.745119 3.743069 1.035800 4.787793 2.472316 4.994292 5.734088 2.191061 3.257044 2.558135 2.040321 4.573946 3.162641 3.474103 3.275333 2.583172 3.332319 5.708699 4.195669 4.871246 4.278734 4.029582 4.489426 5.834950 4.667763 2.927493 0.000000 6.646948 8.335772 4.135189 6.909626 7.026494 8.493327 5.958363 2.733151 2.179283 3.233847 4.801596 1.097718 4.030349 3.435392 3.737358 6.261400 4.462618 2.176943 5.046210 3.917275 4.816172 7.144361 5.686433 3.442530 5.383482 2.504926 4.913032 0.000000 4.565828 6.299543 3.193993 6.469195 5.165615 7.169803 6.682928 2.732104 4.155289 2.178898 4.065471 4.672683 1.097298 5.285758 3.436452 4.975800 4.621687 6.074358 2.177241 6.559193 3.916816 6.114291 5.813994 6.897684 3.441327 2.438699 3.320857 4.229104 0.000000 3.967053 5.403913 2.562882 5.202875 4.274373 5.972420 5.501708 2.784578 2.170966 3.684444 3.028542 3.431508 4.978761 1.095455 3.753109 3.878002 3.522100 3.919412 6.033942 2.182453 5.068038 4.895847 4.599361 3.445612 6.073718 3.696595 2.894810 4.337324 5.358656 0.000000 4.933102 7.074732 3.540233 7.590211 5.866368 8.269722 7.710446 2.796962 2.625459 2.177840 4.806587 3.263968 3.436875 2.890547 1.095363 5.844045 5.457918 3.982316 3.921006 3.681806 2.177036 7.171725 6.837268 4.164173 3.441836 3.743617 3.524387 3.711927 4.343190 3.126312 0.000000 4.969707 5.838018 2.694178 3.429371 4.690302 5.259263 2.687505 2.613056 2.691181 4.121306 2.182057 3.256341 4.809882 3.263612 5.148824 3.468907 1.091096 4.167890 6.214799 4.172877 6.481003 3.895059 2.178839 4.563130 6.937106 2.246745 3.715127 3.508566 4.482684 3.502442 5.113824 0.000000 8.343176 9.930282 5.927658 8.182046 8.661955 9.902137 6.921940 4.723704 3.448769 5.301986 6.436574 2.176606 6.343602 3.919905 5.306874 7.837071 5.914583 1.095918 7.232170 3.439151 6.343068 8.571598 6.923659 2.181144 7.234797 4.768528 6.694683 2.504046 6.679224 5.015311 4.800955 4.924916 0.000000 5.874880 7.788573 5.207675 8.819439 6.805803 9.181867 9.180237 4.724318 5.949146 3.449062 6.293061 6.340886 2.176362 6.977870 3.921303 7.019125 7.041050 7.620634 1.095631 8.160184 3.439248 8.277301 8.263022 8.447656 2.180883 4.730047 4.953786 5.847530 2.504749 7.023830 5.016629 6.896751 8.120267 0.000000 6.414548 7.638246 4.962648 6.811824 6.629068 7.853552 6.545711 4.756279 3.444436 5.587821 5.253785 3.915382 6.986145 2.176312 5.312616 6.107971 5.250409 3.439269 7.952520 1.095807 6.529957 6.818462 6.073264 2.179361 7.758365 5.495065 5.390444 5.013071 7.450030 2.510266 4.355201 4.930315 4.347475 9.005184 0.000000 6.147323 8.410877 5.417547 9.663365 7.336229 10.051234 9.949905 4.758272 5.000067 3.444412 6.786467 5.391900 3.915219 5.389145 2.175947 7.647009 7.610781 6.090978 3.438798 6.089009 1.095680 9.075224 9.006650 6.414384 2.178438 5.516877 5.079202 5.492594 5.012483 5.502647 2.502424 7.320374 6.670144 4.346598 6.669120 0.000000 8.259671 9.654040 6.246197 8.150851 8.512458 9.643693 7.192469 5.476257 3.938826 6.212313 6.620565 3.442789 7.526914 3.445480 5.946161 7.785640 6.239994 2.182684 8.445450 2.181696 7.072698 8.447400 7.096276 1.095740 8.249041 5.900852 6.884295 4.348212 7.973606 4.352515 5.067933 5.510893 2.515112 9.462904 2.514082 7.189271 0.000000 6.559726 8.732526 6.063865 10.183300 7.743123 10.451814 10.565496 5.475928 6.272710 3.937328 7.380208 6.627624 3.441213 7.023267 3.444572 8.137843 8.245511 7.634289 2.181362 7.981658 2.180844 9.545968 9.596392 8.261325 1.095718 5.891786 5.655198 6.359027 4.347021 7.084564 4.346911 8.027804 8.123694 2.514193 8.698810 2.512204 9.149306 0.000000 3.808793 1.800196 5.055295 3.240603 2.534192 1.027780 5.550175 6.479876 7.215724 7.344033 4.088268 8.474256 7.610723 6.967597 8.165737 2.641628 4.771964 9.375359 8.628853 8.037578 9.120768 2.060286 4.395377 9.184319 9.335714 6.690606 4.898880 8.888832 7.231028 6.122514 8.253437 5.857207 10.365294 9.039063 8.122754 9.861165 10.054924 10.211985 0.000000 5.249498 3.548850 5.795667 2.440032 3.929399 1.018507 4.616174 7.064441 7.635928 8.177648 4.548662 8.733552 8.485009 7.421371 9.120854 3.374309 4.693148 9.534538 9.651401 8.347390 10.214222 2.043616 3.805070 9.363079 10.459557 7.074504 5.941514 9.125009 7.976223 6.734170 9.153542 5.749441 10.444516 10.061139 8.443428 11.005614 10.163119 11.407063 1.813838 0.000000 7.051117 6.663326 5.745702 2.458130 6.103731 4.627771 1.017709 6.207520 6.262681 7.684946 4.511340 6.718978 8.162853 6.374022 8.754867 4.715085 3.343608 7.245396 9.562470 6.925496 10.073294 3.817169 2.063412 7.345230 10.438564 5.774685 6.550473 6.962653 7.573625 6.338821 8.677507 3.697441 7.834771 10.068997 7.299016 10.919708 7.996255 11.511951 5.624775 4.397000 0.000000 6.899767 7.087298 5.028573 3.260526 6.231772 5.564629 1.015704 5.096565 4.976196 6.582049 4.075334 5.183738 7.134918 5.295660 7.622692 4.815977 2.671399 5.683488 8.542058 5.784947 8.954477 4.427035 2.099825 5.970272 9.364692 4.565795 5.983792 5.357995 6.619999 5.529056 7.529568 2.490730 6.183506 9.107663 6.345724 9.787673 6.644591 10.446271 6.455564 5.614863 1.762890 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2747761 0.1630207 0.1206667</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= 277 277 277 277 277 MxSgAt= 42 MxSgA2= 42.</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 17020 NPrTT= 88147 LenC2= 14662 LenP2D= 45821.</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= 284 RedAO= T EigKep= 7.77D-04 NBF= 284</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</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= 276 277 277 277 277 MxSgAt= 42 MxSgA2= 42.</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">-1118.34785587147</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.37229856078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024442689315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.72545831449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.353159753712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.69129331883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.034164995665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.77444914138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083155822545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.82359725027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049148108897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.82823735728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004640107004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.82924756412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001010206840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.82937008605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000122521937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.82937462489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004538835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.82944191467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067289784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.82944215423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000239556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.82944233792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000183690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.82944258498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000247060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.82944268479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000099812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.82944269210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.82944269258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.82944269269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.82944269265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1118.82944269</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.114509789405e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.817195663953e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.479415000121e+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=830769115.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      264010 IEndB=      264010 NGot=   939524096 MDV=   120329402</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   120329402 LenY=   120248305</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=  40470 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">-5.88255818e-01 -1.71606522e+00 1.24175871e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">8 8 7 7 7 7 7 6 6 6 6 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 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.093013655 0.025396210 -0.025292240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.076407063 0.046205395 -0.038354724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021015307 -0.001093898 -0.000043565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007669165 -0.000731169 0.002575084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011603033 -0.052643179 0.048111971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004885093 0.008383635 -0.007838299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001112737 0.003117979 -0.005751912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015119364 0.003927000 0.004891196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004269138 0.003799884 0.007618169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007233322 -0.005981851 0.007491178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003672469 0.011226588 -0.010214415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001188002 0.000010135 0.003058923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001170385 0.000172043 0.004244109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004023481 0.004079810 -0.005276769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002056301 -0.002825269 -0.007045638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008599421 -0.018346556 0.016485845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000189370 -0.002814481 0.002837258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006421357 -0.006350591 0.005831319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003253681 0.005458813 0.008804451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002621971 -0.001516289 -0.009534549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003348269 0.001542387 -0.009618854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006492727 -0.004763974 0.002607918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015746543 0.006367221 -0.003291282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002849601 -0.009554678 -0.004428713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008263648 0.006955925 -0.000015942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004694109 0.004347538 -0.010996733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011708314 -0.006416713 0.006365555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001089689 0.002064663 0.005322717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003116807 -0.001666713 0.003843808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002990412 0.003086099 0.000140431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000228598 -0.002420498 -0.002482913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004055666 -0.002815829 0.002036780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002679245 -0.003339305 0.002458351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001548168 0.002342698 0.003680126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001288991 -0.001144881 -0.004045873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002039173 0.000764952 -0.003633265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001159431 -0.004549578 -0.001985153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003653708 0.002872024 -0.000118505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008189620 -0.001445515 0.001117731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002620806 -0.008368375 0.006987254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008789004 0.002539862 -0.001129745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010243443 -0.005871520 0.004588914</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.093013655</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015177928</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.85186335643</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.85192476804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061411605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.85192425435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000513691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.85192503007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000775719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.85192508304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.85192511202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.85192511595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.85192511603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.85192511606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-1118.85192512</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.113451455264e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.780398966162e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.461699996201e+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=830769115.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      264010 IEndB=      264010 NGot=   939524096 MDV=   120329402</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   120329402 LenY=   120248305</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=  40470 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="284">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284</array>
                     <array dataType="xsd:string" dictRef="x:label" size="284">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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="284">-18.770684 -18.770242 -14.186673 -14.024652 -14.021779 -14.012634 -13.988199 -9.999333 -9.992083 -9.977456 -9.961035 -9.960398 -9.923504 -9.923045 -9.914779 -9.913433 -9.913291 -9.913106 -9.911856 -9.911402 -9.911045 -9.910355 -9.909718 -9.908919 -9.902019 -1.072929 -0.917406 -0.905694 -0.873340 -0.858317 -0.801120 -0.789798 -0.779483 -0.759065 -0.720208 -0.695465 -0.681864 -0.680509 -0.677103 -0.636138 -0.623359 -0.574881 -0.571395 -0.556708 -0.550859 -0.545484 -0.530785 -0.517850 -0.502224 -0.486386 -0.477035 -0.471238 -0.464920 -0.445158 -0.443926 -0.437834 -0.430031 -0.424298 -0.414892 -0.403635 -0.401454 -0.397654 -0.394483 -0.385674 -0.379637 -0.379081 -0.376060 -0.372212 -0.358765 -0.330781 -0.328342 -0.321571 -0.320201 -0.312406 -0.306260 -0.306052 -0.295832 -0.241674 -0.240998 -0.237333 -0.233353 -0.231391 -0.228083 -0.224650 -0.218340 -0.212809 -0.203901 -0.187422 -0.104869 -0.051733 -0.049311 -0.043963 -0.038359 -0.026722 -0.015377 0.049907 0.073724 0.078633 0.081999 0.086687 0.088911 0.090235 0.096130 0.102700 0.105790 0.111803 0.122593 0.125373 0.131161 0.132628 0.134482 0.140580 0.142613 0.149017 0.153784 0.159445 0.163771 0.170413 0.185832 0.192639 0.199378 0.203569 0.208077 0.211632 0.212523 0.225286 0.235574 0.239741 0.246183 0.253645 0.257094 0.262652 0.264882 0.270326 0.272256 0.275566 0.279431 0.287304 0.293227 0.303257 0.309780 0.309977 0.319559 0.322822 0.327936 0.337146 0.341903 0.349033 0.349457 0.352961 0.360895 0.363484 0.367434 0.370169 0.376192 0.378851 0.383178 0.383468 0.393243 0.393728 0.399768 0.402352 0.407897 0.418063 0.420796 0.423665 0.427264 0.428785 0.432696 0.440549 0.444710 0.452492 0.464438 0.468845 0.476490 0.490600 0.495035 0.503041 0.514077 0.518266 0.527988 0.540166 0.549761 0.553083 0.566682 0.572121 0.585185 0.591355 0.598937 0.605707 0.610652 0.614535 0.620180 0.625192 0.633345 0.635443 0.640940 0.659740 0.671730 0.674490 0.679442 0.689393 0.705204 0.722882 0.728404 0.739837 0.741605 0.745631 0.768102 0.785011 0.794386 0.809295 0.825379 0.863751 0.883282 0.892053 0.902204 0.907985 0.913928 0.922024 0.934537 0.952276 0.964536 0.965013 0.976943 0.987729 1.003863 1.016208 1.018972 1.032340 1.046571 1.056371 1.072530 1.079863 1.092716 1.116086 1.132949 1.137087 1.167202 1.177948 1.179170 1.198364 1.228927 1.255694 1.261326 1.272539 1.310493 1.333635 1.349658 1.366106 1.421346 1.429375 1.483616 1.509664 1.514627 1.524392 1.601995 1.646082 1.760325 22.273596 22.324118 22.383889 22.531327 22.538982 22.548835 22.554357 22.567166 22.584783 22.637115 22.654298 22.667553 22.677583 22.691293 22.697843 22.735312 22.774339 22.779635 31.379571 31.455364 31.506182 31.561502 31.582526 41.485756 41.576718</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.113451455264D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9684.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-22T16:22:27.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">O O N N N N N C C C C 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.266924 -0.262561 -0.467369 -0.120753 0.057570 -0.627842 -0.626800 -0.399731 0.490419 0.487107 0.443441 -0.415779 -0.465821 -0.397057 -0.378233 0.008922 -0.460454 -0.230949 -0.228465 -0.243117 -0.233597 0.090083 0.165218 -0.248559 -0.241538 0.215871 0.385949 0.241343 0.239033 0.265706 0.259767 0.248738 0.228804 0.231683 0.232678 0.232204 0.233522 0.234776 0.369074 0.318715 0.325114 0.309810</array>
                     </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">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="284">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284</array>
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                               delimiter="|"
                               dictRef="cc:occupation"
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                                dataType="xsd:double"
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">O O N N N N N C C C C 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.286870 -0.288576 -0.443691 -0.107691 0.029773 -0.623967 -0.636158 -0.353292 0.451242 0.405682 0.426960 -0.411722 -0.408344 -0.387434 -0.368185 0.048590 -0.452521 -0.233077 -0.229142 -0.238574 -0.229812 0.087376 0.178639 -0.243579 -0.235873 0.225867 0.366357 0.238707 0.237734 0.264508 0.254076 0.249876 0.226489 0.228490 0.229599 0.227779 0.229867 0.230786 0.370111 0.321884 0.329674 0.318439</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.79720342e-01 -2.07049624e+00 1.32560547e+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">-1.2193 -5.2627 3.3694</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.3667</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-129.8721 -141.7412 -139.4838</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-11.4690 6.2851 4.0518</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.1603 -4.7088 -2.4515 -11.4690 6.2851 4.0518</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">78.3873 -90.4008 -2.3133 -41.3433 9.6859 1.0451 -8.0832 -36.6343 51.4716 -12.6114</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6304.6417 -3794.1632 -1102.2603 -161.1455 39.0280 -181.9585 103.0942 -24.9286 29.1544 -1608.7157 -1371.2036 -754.7996 -82.0634 85.8586 -104.2717</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">-1118.8519251</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.821E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.383E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.3234802,-3.5008846,-1.8225956,-8.5269202,4.6728163,3.0124211</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H17N5O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4797203 -2.0704962 1.3256055</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="1.08566057"
                        y3="2.56093637"
                        z3="-1.31171465">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000023924 0.000016294 -0.000024497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000009829 0.000019630 -0.000021144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000007031 -0.000011590 -0.000007796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000003810 0.000030600 -0.000017991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000021936 -0.000015756 0.000051374</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000001789 -0.000004687 0.000032797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000003093 0.000004209 -0.000007257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000019726 -0.000003675 -0.000003181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000000290 0.000003382 -0.000009306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000001890 0.000004546 0.000000871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000000002 -0.000004800 -0.000002681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000002988 -0.000003904 0.000003941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000004745 -0.000004483 -0.000011592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000097 -0.000019384 0.000001187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000010586 -0.000005505 -0.000004555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000014531 0.000023814 -0.000014958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000003358 -0.000000675 -0.000007003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000011674 -0.000002178 0.000002932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000006706 -0.000006866 -0.000015758</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003126 -0.000000867 0.000014400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000004191 -0.000010205 -0.000007714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000019159 -0.000049083 -0.000017578</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000005357 0.000039788 0.000067478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000003067 -0.000000350 0.000009820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000614 -0.000007603 -0.000004987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000002978 -0.000003612 0.000019308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000006813 0.000006385 -0.000010227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000653 0.000000186 -0.000000339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000006171 0.000004464 -0.000010750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000003857 -0.000004078 0.000003307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000005085 0.000000341 -0.000000142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000004017 0.000006749 0.000002978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000006001 0.000001768 0.000007912</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000005811 -0.000001166 -0.000012524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000005689 -0.000007505 0.000009850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000000038 -0.000010050 -0.000003032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000010200 -0.000004538 0.000010611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000002897 -0.000007579 -0.000011272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000001993 -0.000003772 -0.000021429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000002750 0.000015905 0.000000577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000000734 0.000007689 0.000008308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000010162 0.000008165 0.000000063</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.33150471"
                        y3="2.85317128"
                        z3="-1.45261023"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.08002899"
                        y3="0.57024118"
                        z3="0.00108001"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.08679534"
                        y3="-0.61592538"
                        z3="0.81251624"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.30626004"
                        y3="2.150351"
                        z3="-1.01753979"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.96715257"
                        y3="1.18192878"
                        z3="-0.33692355"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.32971483"
                        y3="-2.47088116"
                        z3="1.97515488"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.10834566"
                        y3="-0.08910147"
                        z3="0.57376519"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.42647699"
                        y3="-1.4528175"
                        z3="-0.06260373"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.28658062"
                        y3="0.8987914"
                        z3="0.49542644"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.37514797"
                        y3="0.18300893"
                        z3="0.25188887"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.23583539"
                        y3="-2.372475"
                        z3="0.65060203"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.39632088"
                        y3="1.91568124"
                        z3="1.47788335"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.9613091"
                        y3="-1.8031989"
                        z3="-1.35155221"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.23702569"
                        y3="0.84924661"
                        z3="-0.55248199"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.50574492"
                        y3="0.97028764"
                        z3="-0.24668634"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.66206432"
                        y3="-0.98148511"
                        z3="1.0042498"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.5783447"
                        y3="-3.61952211"
                        z3="0.08410948"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.43796626"
                        y3="2.86665539"
                        z3="1.41580482"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.30181363"
                        y3="-3.05147683"
                        z3="-1.92168341"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.27882565"
                        y3="1.80219224"
                        z3="-0.61809732"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.85313387"
                        y3="0.50768105"
                        z3="0.07913786"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.01224755"
                        y3="-1.33853741"
                        z3="1.25396883"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.11178472"
                        y3="-3.96348939"
                        z3="-1.20716454"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.38324809"
                        y3="2.81233389"
                        z3="0.36469683"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.90782403"
                        y3="-0.26631144"
                        z3="1.65378973"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.01581118"
                        y3="1.44218694"
                        z3="-0.5497438"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.60843045"
                        y3="-2.1054844"
                        z3="1.64803602"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.65848209"
                        y3="1.96546964"
                        z3="2.28854788"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.32635473"
                        y3="-1.09926454"
                        z3="-1.90048916"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.16829314"
                        y3="0.06306168"
                        z3="-1.31209277"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.85489368"
                        y3="-1.62681661"
                        z3="1.3542678"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.20656657"
                        y3="-4.32061948"
                        z3="0.64521222"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.51155421"
                        y3="3.64723803"
                        z3="2.18110386"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.93329788"
                        y3="-3.3112203"
                        z3="-2.92044419"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.00742906"
                        y3="1.75556774"
                        z3="-1.43509021"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.37524915"
                        y3="-4.93110714"
                        z3="-1.64869371"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.19211781"
                        y3="3.54970875"
                        z3="0.31365668"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.83480224"
                        y3="2.03632088"
                        z3="-0.89264728"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.87087678"
                        y3="0.79573226"
                        z3="-0.06954438"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.31406873"
                        y3="-2.68836953"
                        z3="2.11471554"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.61258859"
                        y3="-3.09219123"
                        z3="2.33758988"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a39" order="S"/>
                  <bond atomRefs2="a6 a40" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a41" order="S"/>
                  <bond atomRefs2="a7 a42" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">318.22489999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H17N5O2/c19-15-11-14(17(23(24)25)18(20)22-15)21-16(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11,16,21H,19-20H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,18,20,19,21,12,14,13,15,17,9,10,11,23,8,16,22,7,6,3,4,5,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,22.2,24.1,25.1/rA:42O1O1NN2NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1s2;;;s3;s8;s8;s3;s9;s10;s9;s10;s5s11;s11;s12;s13;s14;s15;s4s6s16;s4s7s17;s18s20;s19s21;s8;s3;s12;s13;s14;s15;s17;s18;s19;s20;s21;s24;s25;s6;s6;s7;s7;/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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000296414</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-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">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H17N5O2)]</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="1.08566"
                        y3="2.56094"
                        z3="-1.31172"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.3315"
                        y3="2.85317"
                        z3="-1.45261"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.08003"
                        y3="0.57024"
                        z3="0.00108"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.0868"
                        y3="-0.61593"
                        z3="0.81252"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.30626"
                        y3="2.15035"
                        z3="-1.01754"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.96715"
                        y3="1.18193"
                        z3="-0.33692"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.32972"
                        y3="-2.47088"
                        z3="1.97516"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.10835"
                        y3="-0.0891"
                        z3="0.57377"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.42648"
                        y3="-1.45282"
                        z3="-0.0626"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.28658"
                        y3="0.89879"
                        z3="0.49543"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.37515"
                        y3="0.18301"
                        z3="0.25189"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.23584"
                        y3="-2.37248"
                        z3="0.6506"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.39632"
                        y3="1.91568"
                        z3="1.47788"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.96131"
                        y3="-1.8032"
                        z3="-1.35155"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.23703"
                        y3="0.84925"
                        z3="-0.55248"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.50575"
                        y3="0.97029"
                        z3="-0.24669"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.66206"
                        y3="-0.98149"
                        z3="1.00425"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.57835"
                        y3="-3.61952"
                        z3="0.08411"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.43797"
                        y3="2.86666"
                        z3="1.41581"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.30181"
                        y3="-3.05148"
                        z3="-1.92168"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.27883"
                        y3="1.80219"
                        z3="-0.6181"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.85313"
                        y3="0.50768"
                        z3="0.07914"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.01225"
                        y3="-1.33854"
                        z3="1.25397"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.11179"
                        y3="-3.96349"
                        z3="-1.20717"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.38325"
                        y3="2.81233"
                        z3="0.3647"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.90782"
                        y3="-0.26631"
                        z3="1.65379"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.01581"
                        y3="1.44219"
                        z3="-0.54974"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.60843"
                        y3="-2.10548"
                        z3="1.64804"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.65848"
                        y3="1.96547"
                        z3="2.28855"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.32636"
                        y3="-1.09926"
                        z3="-1.90049"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.16829"
                        y3="0.06306"
                        z3="-1.31209"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.85489"
                        y3="-1.62682"
                        z3="1.35427"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.20657"
                        y3="-4.32062"
                        z3="0.64521"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.51155"
                        y3="3.64724"
                        z3="2.1811"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.9333"
                        y3="-3.31122"
                        z3="-2.92044"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.00743"
                        y3="1.75557"
                        z3="-1.43509"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.37525"
                        y3="-4.93111"
                        z3="-1.64869"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.19212"
                        y3="3.54971"
                        z3="0.31366"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.8348"
                        y3="2.03632"
                        z3="-0.89265"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.87088"
                        y3="0.79573"
                        z3="-0.06954"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.31407"
                        y3="-2.68837"
                        z3="2.11472"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.61259"
                        y3="-3.09219"
                        z3="2.33759"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a39" order="S"/>
                  <bond atomRefs2="a6 a40" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a41" order="S"/>
                  <bond atomRefs2="a7 a42" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
               </bondArray>
               <formula concise="C18H17N5O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">318.22489999999976</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/C18H17N5O2/c19-15-11-14(17(23(24)25)18(20)22-15)21-16(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11,16,21H,19-20H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,18,20,19,21,12,14,13,15,17,9,10,11,23,8,16,22,7,6,3,4,5,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,22.2,24.1,25.1/rA:42O1O1NN2NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1s2;;;s3;s8;s8;s3;s9;s10;s9;s10;s5s11;s11;s12;s13;s14;s15;s4s6s16;s4s7s17;s18s20;s19s21;s8;s3;s12;s13;s14;s15;s17;s18;s19;s20;s21;s24;s25;s6;s6;s7;s7;/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-4915.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=000296414-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000296414</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 16 14 14 14 14 14 12 12 12 12 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 15.9949146 14.0030740 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 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 2 2 2 2 2 0 0 0 0 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">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 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">0.000179 0.000046 0.084589 0.026680</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">-6.704046e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2086.3956311351</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">284</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">668</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">284</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">88</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">88</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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="1.085661"
                                 y3="2.560936"
                                 z3="-1.311715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.331505"
                                 y3="2.853171"
                                 z3="-1.45261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.080029"
                                 y3="0.570241"
                                 z3="0.00108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.086795"
                                 y3="-0.615925"
                                 z3="0.812516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.30626"
                                 y3="2.150351"
                                 z3="-1.01754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.967153"
                                 y3="1.181929"
                                 z3="-0.336924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.329715"
                                 y3="-2.470881"
                                 z3="1.975155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.108346"
                                 y3="-0.089101"
                                 z3="0.573765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.426477"
                                 y3="-1.452817"
                                 z3="-0.062604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-2.396321"
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                           <atom elementType="C"
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                           <atom elementType="C"
                                 id="a16"
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                                 y3="0.970288"
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                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.662064"
                                 y3="-0.981485"
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                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.578345"
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                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.437966"
                                 y3="2.866655"
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                                 id="a20"
                                 x3="-1.301814"
                                 y3="-3.051477"
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                                 id="a21"
                                 x3="-4.278826"
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                           <atom elementType="C"
                                 id="a22"
                                 x3="3.853134"
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                           <atom elementType="C"
                                 id="a23"
                                 x3="3.012248"
                                 y3="-1.338537"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.111785"
                                 y3="-3.963489"
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                                 id="a25"
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                           <atom elementType="H"
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                                 id="a38"
                                 x3="-5.192118"
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.834802"
                                 y3="2.036321"
                                 z3="-0.892647">
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                           </atom>
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                                 id="a40"
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                                 y3="0.795732"
                                 z3="-0.069544">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.314069"
                                 y3="-2.68837"
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                                 id="a42"
                                 x3="2.612589"
                                 y3="-3.092191"
                                 z3="2.33759">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a39" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a41" order="S"/>
                           <bond atomRefs2="a7 a42" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                        </bondArray>
                        <formula concise="C18H17N5O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">318.22489999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H17N5O2/c19-15-11-14(17(23(24)25)18(20)22-15)21-16(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11,16,21H,19-20H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,18,20,19,21,12,14,13,15,17,9,10,11,23,8,16,22,7,6,3,4,5,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,22.2,24.1,25.1/rA:42O1O1NN2NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1s2;;;s3;s8;s8;s3;s9;s10;s9;s10;s5s11;s11;s12;s13;s14;s15;s4s6s16;s4s7s17;s18s20;s19s21;s8;s3;s12;s13;s14;s15;s17;s18;s19;s20;s21;s24;s25;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.492594 5.012483 5.502647 2.502424 7.320374 6.670143 4.346598 6.669120 0.000000 8.259671 9.654039 6.246197 8.150850 8.512457 9.643693 7.192469 5.476257 3.938826 6.212312 6.620565 3.442789 7.526914 3.445479 5.946161 7.785640 6.239994 2.182684 8.445449 2.181695 7.072698 8.447400 7.096276 1.095740 8.249041 5.900852 6.884295 4.348212 7.973607 4.352514 5.067933 5.510893 2.515112 9.462904 2.514081 7.189271 0.000000 6.559727 8.732526 6.063866 10.183300 7.743123 10.451814 10.565497 5.475928 6.272710 3.937328 7.380208 6.627624 3.441214 7.023268 3.444572 8.137843 8.245511 7.634289 2.181362 7.981658 2.180845 9.545969 9.596393 8.261325 1.095718 5.891786 5.655198 6.359027 4.347021 7.084564 4.346911 8.027805 8.123694 2.514193 8.698810 2.512204 9.149307 0.000000 3.808792 1.800196 5.055295 3.240602 2.534191 1.027779 5.550175 6.479876 7.215724 7.344033 4.088268 8.474256 7.610723 6.967597 8.165737 2.641628 4.771964 9.375359 8.628853 8.037578 9.120768 2.060286 4.395376 9.184319 9.335714 6.690606 4.898880 8.888831 7.231027 6.122515 8.253437 5.857207 10.365294 9.039063 8.122754 9.861165 10.054924 10.211985 0.000000 5.249498 3.548850 5.795667 2.440032 3.929400 1.018507 4.616174 7.064441 7.635928 8.177648 4.548662 8.733552 8.485009 7.421371 9.120855 3.374309 4.693148 9.534539 9.651401 8.347391 10.214223 2.043616 3.805069 9.363080 10.459557 7.074504 5.941514 9.125009 7.976223 6.734171 9.153542 5.749441 10.444516 10.061139 8.443428 11.005614 10.163119 11.407063 1.813839 0.000000 7.051118 6.663327 5.745703 2.458131 6.103732 4.627772 1.017709 6.207521 6.262682 7.684947 4.511341 6.718978 8.162853 6.374022 8.754868 4.715086 3.343609 7.245397 9.562470 6.925497 10.073294 3.817169 2.063413 7.345231 10.438565 5.774685 6.550474 6.962653 7.573626 6.338822 8.677508 3.697441 7.834772 10.068998 7.299016 10.919708 7.996255 11.511952 5.624776 4.397000 0.000000 6.899767 7.087297 5.028573 3.260526 6.231772 5.564629 1.015704 5.096566 4.976197 6.582049 4.075334 5.183738 7.134918 5.295660 7.622693 4.815977 2.671399 5.683489 8.542058 5.784947 8.954478 4.427035 2.099825 5.970273 9.364692 4.565795 5.983792 5.357995 6.619999 5.529056 7.529569 2.490730 6.183507 9.107663 6.345724 9.787674 6.644592 10.446272 6.455563 5.614862 1.762889 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H17N5O2</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="1.098657"
                                 y3="-2.527928"
                                 z3="1.256386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.352314"
                                 y3="-2.735009"
                                 z3="1.421362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.031714"
                                 y3="-0.537396"
                                 z3="-0.007342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.998189"
                                 y3="0.832814"
                                 z3="-0.720919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.305641"
                                 y3="-2.059822"
                                 z3="0.993615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.934437"
                                 y3="-0.96483"
                                 z3="0.383815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.182991"
                                 y3="2.692816"
                                 z3="-1.835193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.174319"
                                 y3="0.092332"
                                 z3="-0.57643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.555689"
                                 y3="1.421023"
                                 z3="0.098129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.312814"
                                 y3="-0.943658"
                                 z3="-0.547071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.3135"
                                 y3="-0.091051"
                                 z3="-0.226405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.391608"
                                 y3="2.330344"
                                 z3="-0.597479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.368171"
                                 y3="-1.931806"
                                 z3="-1.56286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.122582"
                                 y3="1.747765"
                                 z3="1.404343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.278658"
                                 y3="-0.965868"
                                 z3="0.48761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.467963"
                                 y3="-0.848449"
                                 z3="0.263693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.563549"
                                 y3="1.107653"
                                 z3="-0.937038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.791689"
                                 y3="3.54381"
                                 z3="0.003178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.371463"
                                 y3="-2.924967"
                                 z3="-1.546544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.520759"
                                 y3="2.962423"
                                 z3="2.008704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.282073"
                                 y3="-1.961118"
                                 z3="0.507395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.79996"
                                 y3="-0.322323"
                                 z3="-0.027166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.901549"
                                 y3="1.526013"
                                 z3="-1.15515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.356965"
                                 y3="3.864125"
                                 z3="1.311533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.332384"
                                 y3="-2.942305"
                                 z3="-0.508438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.966407"
                                 y3="0.312209"
                                 z3="-1.647174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.036458"
                                 y3="-1.42982"
                                 z3="0.514017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.739548"
                                 y3="2.081138"
                                 z3="-1.608329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.617961"
                                 y3="-1.925968"
                                 z3="-2.363618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.467352"
                                 y3="1.05226"
                                 z3="1.940037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.251956"
                                 y3="-0.202546"
                                 z3="1.272751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.735909"
                                 y3="1.731351"
                                 z3="-1.278363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.439913"
                                 y3="4.237143"
                                 z3="-0.544665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.403164"
                                 y3="-3.682703"
                                 z3="-2.337265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.17662"
                                 y3="3.204184"
                                 z3="3.02059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.023015"
                                 y3="-1.969954"
                                 z3="1.314514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.665129"
                                 y3="4.805715"
                                 z3="1.779604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.111554"
                                 y3="-3.712533"
                                 z3="-0.492901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.829014"
                                 y3="-1.841334"
                                 z3="0.910083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.825447"
                                 y3="-0.53455"
                                 z3="0.142328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.159606"
                                 y3="2.953684"
                                 z3="-1.953098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.446449"
                                 y3="3.296506"
                                 z3="-2.188349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a39" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a41" order="S"/>
                           <bond atomRefs2="a7 a42" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                        </bondArray>
                        <formula concise="C18H17N5O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">318.22489999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H17N5O2/c19-15-11-14(17(23(24)25)18(20)22-15)21-16(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11,16,21H,19-20H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,18,20,19,21,12,14,13,15,17,9,10,11,23,8,16,22,7,6,3,4,5,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,22.2,24.1,25.1/rA:42O1O1NN2NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1s2;;;s3;s8;s8;s3;s9;s10;s9;s10;s5s11;s11;s12;s13;s14;s15;s4s6s16;s4s7s17;s18s20;s19s21;s8;s3;s12;s13;s14;s15;s17;s18;s19;s20;s21;s24;s25;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2747762 0.1630207 0.1206667</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= 17020 NPrTT= 88147 LenC2= 14662 LenP2D= 45821.</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= 284 RedAO= T EigKep= 7.77D-04 NBF= 284</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</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= 276 277 277 277 277 MxSgAt= 42 MxSgA2= 42.</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">-1118.36637832484</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.29548311839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.070895206446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.72372085962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.428237741228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.60955181903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.114169040594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.77907999384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.169528174817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.83593995970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056859965856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.84646715949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010527199790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.85146495733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004997797836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.85192301032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000458052990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.85193873486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015724546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.85194241993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003685071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.85180516447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000137255460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.85181362528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008460809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.85179501074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000018614544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.85181404744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019036699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.85181554939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001501953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.85181555293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.85181555332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.85181555338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.85181555338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-1118.85181555</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.113452132852e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.780400214117e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.461700634577e+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">IVT=      264478 IEndB=      264478 NGot=   402653184 MDV=   402486287</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402486287 LenY=   402405190</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">Fock matrices will be formed incrementally for  20 cycles.</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=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 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=111111111111111111111111111111111111111111</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= 402652476 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 750000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 8.23D+02 1.82D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 6.67D+02 9.13D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 1.60D+00 1.37D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 1.98D-03 6.08D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">104 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 5.47D-07 5.58D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 5.35D-11 1.15D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 1.22D-14 8.54D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 626 with 129 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 251.90 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">291.166 10.076 276.088 -3.571 -19.154 188.434</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">559.692 33.031 587.427 -14.289 -100.274 415.284</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">PT7393.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-22T16:53:31.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="88">-18.77068 -18.77024 -14.18666 -14.02465 -14.02177 -14.01263 -13.98819 -9.99932 -9.99207 -9.97744 -9.96104 -9.96039 -9.92349 -9.92305 -9.91478 -9.91344 -9.91330 -9.91311 -9.91184 -9.91139 -9.91103 -9.91034 -9.90972 -9.90890 -9.90200 -1.07292 -0.91740 -0.90569 -0.87333 -0.85831 -0.80112 -0.78979 -0.77947 -0.75906 -0.72021 -0.69546 -0.68187 -0.68051 -0.67711 -0.63614 -0.62336 -0.57488 -0.57139 -0.55671 -0.55086 -0.54548 -0.53078 -0.51784 -0.50222 -0.48638 -0.47702 -0.47122 -0.46491 -0.44515 -0.44392 -0.43783 -0.43003 -0.42430 -0.41489 -0.40363 -0.40145 -0.39765 -0.39448 -0.38567 -0.37964 -0.37909 -0.37607 -0.37221 -0.35876 -0.33078 -0.32834 -0.32157 -0.32020 -0.31240 -0.30626 -0.30605 -0.29583 -0.24167 -0.24099 -0.23733 -0.23335 -0.23139 -0.22808 -0.22465 -0.21834 -0.21280 -0.20390 -0.18742</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="196">-0.10486 -0.05174 -0.04931 -0.04396 -0.03836 -0.02671 -0.01537 0.04991 0.07373 0.07864 0.08201 0.08669 0.08894 0.09024 0.09615 0.10271 0.10579 0.11182 0.12260 0.12538 0.13117 0.13264 0.13450 0.14058 0.14262 0.14902 0.15379 0.15945 0.16378 0.17042 0.18585 0.19265 0.19939 0.20359 0.20809 0.21165 0.21253 0.22531 0.23559 0.23977 0.24621 0.25367 0.25717 0.26267 0.26489 0.27033 0.27229 0.27559 0.27944 0.28731 0.29323 0.30328 0.30979 0.30999 0.31957 0.32285 0.32795 0.33717 0.34191 0.34904 0.34947 0.35298 0.36090 0.36348 0.36746 0.37018 0.37620 0.37886 0.38319 0.38353 0.39327 0.39380 0.39977 0.40241 0.40795 0.41807 0.42086 0.42369 0.42728 0.42880 0.43271 0.44058 0.44472 0.45250 0.46446 0.46887 0.47650 0.49061 0.49506 0.50306 0.51408 0.51828 0.52799 0.54019 0.54977 0.55309 0.56668 0.57213 0.58519 0.59137 0.59894 0.60571 0.61065 0.61455 0.62018 0.62519 0.63333 0.63544 0.64093 0.65973 0.67175 0.67449 0.67942 0.68939 0.70520 0.72288 0.72841 0.73985 0.74161 0.74565 0.76810 0.78502 0.79441 0.80932 0.82542 0.86376 0.88329 0.89205 0.90221 0.90799 0.91393 0.92203 0.93453 0.95228 0.96454 0.96500 0.97697 0.98773 1.00387 1.01622 1.01896 1.03233 1.04658 1.05636 1.07258 1.07985 1.09272 1.11611 1.13296 1.13709 1.16723 1.17802 1.17922 1.19837 1.22893 1.25571 1.26135 1.27254 1.31051 1.33364 1.34967 1.36612 1.42136 1.42940 1.48362 1.50968 1.51463 1.52439 1.60200 1.64608 1.76034 22.27360 22.32413 22.38390 22.53134 22.53898 22.54885 22.55436 22.56717 22.58480 22.63712 22.65430 22.66756 22.67760 22.69130 22.69784 22.73533 22.77434 22.77965 31.37958 31.45537 31.50619 31.56151 31.58253 41.48576 41.57673</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="42">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">O O N N N N N C C C C 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 H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">-0.286890 -0.288603 -0.443687 -0.107767 0.029759 -0.623992 -0.636147 -0.353574 0.451222 0.405587 0.427139 -0.411680 -0.408315 -0.387424 -0.367889 0.048595 -0.452578 -0.233111 -0.229159 -0.238568 -0.229815 0.087394 0.178763 -0.243551 -0.235846 0.225907 0.366347 0.238695 0.237694 0.264521 0.254032 0.249869 0.226503 0.228475 0.229605 0.227765 0.229857 0.230762 0.370117 0.321882 0.329674 0.318435</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O N N N N N C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.286890 -0.288603 -0.077340 -0.107767 0.029759 0.068007 0.011962 -0.127667 0.451222 0.405587 0.427139 -0.172985 -0.170622 -0.122903 -0.113856 0.048595 -0.202710 -0.006608 -0.000683 -0.008963 -0.002050 0.087394 0.178763 -0.013694 -0.005085</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">-5.44571204e-01 2.09175406e+00 -1.26606910e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.91165508e+02 1.00755242e+01 2.76088071e+02 -3.57069611e+00 -1.91535677e+01 1.88433776e+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">-14.0605 -8.8141 -0.0003 0.0004 0.0007 4.6884 19.5772 21.0069 28.2528</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="120">18.8608 20.6808 28.1742 38.9081 51.9337 57.5987 71.0379 94.1589 142.3003 159.6922 197.6563 206.7616 228.1408 234.1761 265.2879 282.1207 299.0098 311.2204 366.7190 375.1991 402.4852 404.3098 413.7064 416.1941 460.7623 474.4320 508.2825 516.4686 548.4851 569.6643 591.4984 596.5242 613.0874 615.4596 627.2435 636.8555 654.5849 656.2983 683.9059 684.7703 705.6327 707.6433 729.1454 748.2103 752.9000 768.0127 774.1056 787.1378 790.8425 832.6164 855.5272 859.7931 869.0846 925.7665 933.0870 948.9351 980.2238 982.2274 990.5969 991.6265 998.5970 999.9122 1008.5720 1024.2774 1026.6463 1055.6595 1076.3970 1082.2666 1087.7250 1145.7962 1152.3009 1172.4322 1173.2847 1183.6410 1188.0192 1190.8338 1208.6749 1212.2416 1253.8524 1270.0771 1277.7206 1300.5955 1329.1161 1341.8115 1344.4996 1381.5205 1388.2105 1416.3917 1436.9758 1441.8359 1474.4899 1480.4375 1481.7798 1490.2759 1498.9971 1550.0687 1576.5240 1592.5739 1595.2602 1603.0239 1610.7843 1613.6105 1622.2267 2938.5833 3112.6665 3118.4196 3126.7978 3127.9009 3138.2716 3139.8582 3149.1212 3150.7094 3164.1090 3165.2094 3177.2531 3289.1364 3385.5200 3551.4089 3636.0223 3706.2438</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">3.7855 6.2684 5.7154 3.9749 5.8404 5.2508 6.3313 10.5248 5.5225 5.2048 6.0780 5.5623 4.5049 4.6881 5.4114 4.9091 4.5395 6.3633 3.6029 10.0371 2.8188 2.8207 4.6870 1.2598 4.2603 3.7746 1.1014 5.9294 4.5571 1.2696 4.6871 4.5693 6.0903 6.3987 4.8674 6.3467 4.0123 5.6286 4.9293 5.5157 1.7458 1.8301 2.3001 2.1524 1.2696 4.8035 2.1531 1.7802 1.3876 3.8026 1.2465 1.2486 3.5304 1.4366 1.5688 2.5067 1.3954 1.4068 5.7867 5.9686 1.3360 1.3323 2.7995 2.2851 2.1917 2.5637 3.7022 1.6346 1.7074 2.7092 3.0364 1.0543 1.0547 1.4438 1.6049 1.2021 4.5708 2.6584 6.1375 1.6067 1.8224 1.3558 1.4316 1.8013 1.6841 7.1742 5.8627 3.4054 2.1818 2.1217 3.4373 2.2706 2.2523 3.5748 2.3179 2.0643 2.7765 6.1407 6.0060 3.8882 5.8858 5.1692 1.6703 1.0823 1.0876 1.0873 1.0861 1.0866 1.0913 1.0915 1.0954 1.0959 1.1013 1.1015 1.0917 1.0803 1.0545 1.0449 1.0961 1.1048</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="120">0.0008 0.0016 0.0027 0.0035 0.0093 0.0103 0.0188 0.0550 0.0659 0.0782 0.1399 0.1401 0.1381 0.1515 0.2244 0.2302 0.2391 0.3631 0.2855 0.8325 0.2690 0.2717 0.4726 0.1286 0.5329 0.5006 0.1677 0.9319 0.8077 0.2427 0.9662 0.9580 1.3487 1.4280 1.1283 1.5166 1.0129 1.4284 1.3584 1.5238 0.5122 0.5400 0.7205 0.7099 0.4240 1.6693 0.7602 0.6499 0.5113 1.5532 0.5375 0.5438 1.5711 0.7254 0.8048 1.3299 0.7899 0.7996 3.3456 3.4579 0.7849 0.7849 1.6778 1.4125 1.3611 1.6833 2.5273 1.1281 1.1902 2.0956 2.3754 0.8538 0.8555 1.1918 1.3346 1.0044 3.9342 2.3017 5.6851 1.5270 1.7529 1.3512 1.4900 1.9108 1.7937 8.0675 6.6567 4.0252 2.6543 2.5987 4.4030 2.9321 2.9137 4.6777 3.0687 2.9223 4.0658 9.1763 9.0054 5.8868 8.9977 7.9299 2.5898 5.5062 6.2086 6.2299 6.2562 6.2636 6.3323 6.3402 6.4003 6.4096 6.4963 6.5019 6.4932 6.8861 7.1214 7.7644 8.5377 8.9411</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="120">0.0270 1.5275 0.1796 0.0391 1.2516 0.0615 0.0735 0.0024 1.3514 3.0745 1.6213 8.3525 1.1041 0.9083 3.3258 0.9133 0.5124 3.7935 19.0279 1.0966 0.2539 0.0930 11.4203 145.7948 0.2449 5.2582 67.0262 13.3444 5.0631 187.1091 14.1851 28.1675 1.2057 1.9368 22.9581 9.4574 8.9387 32.6137 1.5251 3.0706 58.5068 42.7766 15.0878 39.8097 29.8645 16.9310 22.7137 172.5582 3.4117 11.4110 0.4389 0.2881 3.5137 1.5200 6.9991 21.1211 0.0321 0.0013 0.8646 1.9053 0.3338 0.0977 2.3840 8.2220 10.8542 8.0453 33.1017 4.4174 14.3191 97.2163 2.7152 0.3565 0.0220 12.7493 1.0341 4.2762 135.4633 28.3275 306.8518 19.3335 161.1890 16.3766 0.6108 4.7031 48.7013 3.8668 8.1894 50.6203 15.2190 14.7116 35.6277 14.7769 17.1963 121.9110 91.3220 108.8660 951.1851 21.1890 22.8850 338.4824 13.6775 4.7707 587.4208 19.1062 7.3257 6.8397 0.1242 0.1727 14.2005 15.5814 28.6622 29.8546 28.7057 23.4939 4.3351 122.1456 80.1535 132.6654 88.4152 33.5566</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="42">8 8 7 7 7 7 7 6 6 6 6 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 1</array>
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      </module>
   </module>
</module>
