<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000064103</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.1375"
                        y3="-1.2459"
                        z3="-0.9709"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.9768"
                        y3="0.8365"
                        z3="-2.1081"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.3592"
                        y3="-0.9044"
                        z3="-0.6692"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.6408"
                        y3="-1.3288"
                        z3="1.2882"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.2857"
                        y3="-0.6604"
                        z3="-0.3744"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.1232"
                        y3="0.7401"
                        z3="-0.7933"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.4546"
                        y3="0.9094"
                        z3="-0.4623"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.2136"
                        y3="-1.2726"
                        z3="-1.4999"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.2989"
                        y3="0.4925"
                        z3="-0.2113"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.6443"
                        y3="-1.5997"
                        z3="0.5043"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.1569"
                        y3="0.1697"
                        z3="-1.0929"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.4918"
                        y3="-0.2711"
                        z3="0.9428"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.0127"
                        y3="-0.5146"
                        z3="-1.0726"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.1678"
                        y3="1.5428"
                        z3="-0.5286"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.7378"
                        y3="-2.7436"
                        z3="0.8921"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.5713"
                        y3="0.0315"
                        z3="1.7808"/>
                  <atom elementType="C"
                        id="a17"
                        x3="6.2388"
                        y3="1.8324"
                        z3="0.3156"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.4407"
                        y3="1.0780"
                        z3="1.4693"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.0078"
                        y3="-0.2751"
                        z3="-0.5800"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.4976"
                        y3="0.0229"
                        z3="0.0328"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.8246"
                        y3="-0.0484"
                        z3="0.5374"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.6591"
                        y3="-0.7059"
                        z3="0.1440"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.4363"
                        y3="1.3724"
                        z3="0.2932"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.7961"
                        y3="1.3196"
                        z3="0.8086"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.6019"
                        y3="2.0299"
                        z3="0.6864"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-8.1016"
                        y3="-0.8072"
                        z3="0.6678"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.0347"
                        y3="-2.3506"
                        z3="-1.4701"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.4239"
                        y3="-1.0163"
                        z3="-2.5447"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.0272"
                        y3="2.1428"
                        z3="-1.4232"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.8435"
                        y3="-3.5619"
                        z3="0.1744"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.6954"
                        y3="-2.4207"
                        z3="0.9330"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.0143"
                        y3="-3.1227"
                        z3="1.8812"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.7417"
                        y3="-0.5487"
                        z3="2.6846"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.9159"
                        y3="2.6466"
                        z3="0.0739"/>
                  <atom elementType="H"
                        id="a35"
                        x3="7.2751"
                        y3="1.3038"
                        z3="2.1269"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.4751"
                        y3="-1.6489"
                        z3="-0.5336"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.6780"
                        y3="-1.7709"
                        z3="-0.0697"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.5292"
                        y3="1.9579"
                        z3="0.2099"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.6978"
                        y3="1.8438"
                        z3="1.1141"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.5802"
                        y3="3.0952"
                        z3="0.8973"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-8.7515"
                        y3="-0.3609"
                        z3="1.4282"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-8.6342"
                        y3="-0.8135"
                        z3="-0.2884"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-7.9160"
                        y3="-1.8425"
                        z3="0.9735"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a36" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
               </bondArray>
               <formula concise="C 19 H 17 N 5 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">330.23559999999975</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/C19H17N5O2/c1-12-6-5-7-14(10-12)21-19-23-22-17(26-19)11-24-13(2)20-16-9-4-3-8-15(16)18(24)25/h3-10,21H,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,15,17,18,25,24,23,14,16,22,8,21,10,20,9,12,13,11,19,4,5,6,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.2,23.2,25.1/rA:43OO1NN2NN2N2CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3;;s3s4;s2s3s9;s4s9;s1s6s8;s9;s10;s12;s14;s16s17;s1s5s7;s5;;s20s21;s20;s21;s23s24;s21;s8;s8;s14;s15;s15;s15;s16;s17;s18;s5;s22;s23;s24;s25;s26;s26;s26;/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-10406.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=000064103.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000064103</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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 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="43">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 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="43">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 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="43">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 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="46">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 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 2 3 3 3 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 12 14 14 15 15 15 16 16 17 17 18 20 20 21 21 21 22 23 23 24 24 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">13 19 11 8 10 11 10 12 19 20 36 7 13 19 13 27 28 11 12 14 15 16 17 29 30 31 32 18 33 18 34 35 22 23 22 24 26 37 25 38 25 39 40 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.3455 1.3611 1.2279 1.4622 1.3935 1.4034 1.2965 1.4008 1.3505 1.4496 1.019 1.3823 1.2902 1.3126 1.5036 1.0932 1.0961 1.4784 1.3972 1.3996 1.5102 1.3997 1.3941 1.0863 1.0936 1.092 1.0948 1.3957 1.0874 1.3932 1.0862 1.0861 1.3757 1.3758 1.3948 1.3949 1.4911 1.0864 1.3948 1.0829 1.3948 1.0868 1.0862 1.0953 1.0945 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="76">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 A71 A72 A73 A74 A75 A76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">13 8 8 10 10 19 19 20 7 6 3 3 3 13 13 27 11 11 12 3 3 4 2 2 3 4 4 9 1 1 6 9 9 17 10 10 10 30 30 31 12 12 18 14 14 18 16 16 17 1 1 5 5 5 22 22 22 24 20 20 21 20 20 25 21 21 25 23 23 24 21 21 21 41 41 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 3 3 3 4 5 5 5 6 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 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 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">19 10 11 11 12 20 36 36 13 19 13 27 28 27 28 28 12 14 14 4 15 15 3 9 9 9 16 16 6 8 8 17 29 29 30 31 32 31 32 32 18 33 33 18 34 34 17 35 35 5 7 7 22 23 23 24 26 26 21 37 37 25 38 38 25 39 39 24 40 40 41 42 43 42 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">99.7049 120.8689 117.8098 121.3213 118.4 134.3764 115.3957 110.2279 104.6811 105.8983 110.5227 111.165 109.4093 110.8489 108.0268 106.736 118.6778 120.5466 120.7756 124.2061 118.1242 117.6696 125.5822 119.1941 115.2236 122.1712 118.957 118.8718 116.1437 115.4214 128.435 119.7057 121.3885 118.9058 109.892 111.0158 110.0415 109.7613 108.0243 108.0377 120.5897 120.2056 119.2048 120.0202 119.9905 119.9893 120.037 119.9531 120.0099 116.4406 113.572 129.9875 118.6089 118.5734 122.8177 120.0041 120.0258 119.9701 118.5916 121.206 120.2024 118.5881 123.5829 117.8289 119.9913 120.7116 119.2969 120.0071 120.0237 119.9692 111.1918 110.0749 111.1172 108.6692 106.9724 108.7132</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="105">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 D103 D104 D105</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">19 19 13 13 10 10 10 11 11 11 8 8 11 11 8 8 10 10 12 12 10 10 20 20 36 36 19 19 36 36 13 7 7 6 6 3 3 27 27 28 28 12 12 14 14 11 11 14 14 11 11 12 12 3 3 3 4 4 4 4 4 9 9 9 9 29 29 12 12 33 33 14 14 34 34 5 5 23 23 5 5 22 22 24 24 26 26 22 22 26 26 22 22 22 24 24 24 20 20 38 38 21 21 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">13 13 19 19 8 8 8 8 8 8 10 10 10 10 11 11 11 11 10 10 12 12 19 19 19 19 20 20 20 20 7 13 13 19 19 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 22 22 22 22 24 24 24 24 26 26 26 26 26 26 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="105">6 8 5 7 13 27 28 13 27 28 4 15 4 15 2 9 2 9 3 15 9 16 1 7 1 7 22 23 22 23 19 1 8 1 5 1 6 1 6 1 6 2 3 2 3 4 16 4 16 17 29 17 29 30 31 32 30 31 32 18 33 18 33 18 34 18 34 17 35 17 35 16 35 16 35 21 37 21 37 25 38 25 38 20 37 20 37 25 39 25 39 41 42 43 41 42 43 24 40 24 40 23 40 23 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="105">-0.0102 -179.983 179.9788 -0.0059 89.943 -33.5919 -151.2253 -89.9985 146.4666 28.8331 -179.982 0.05 -0.0425 179.9895 0.104 -179.9843 -179.8373 0.0744 0.0038 179.9719 -0.0045 179.9993 -179.9404 0.0413 -0.0115 179.9703 -179.9572 -0.0415 0.1112 -179.9731 -0.0227 0.0211 179.9897 0.0182 -179.964 -135.0283 45.003 -11.3108 168.7204 105.3036 -74.6651 179.8446 -0.0732 -0.1405 179.9418 0.0408 -179.963 -179.9742 0.022 179.9686 -0.0169 -0.0161 179.9984 67.3079 -54.3057 -173.8591 -112.6622 125.7242 6.1708 179.9884 -0.0095 -0.0079 179.9942 -0.0041 -179.9898 179.9817 -0.0039 -0.012 -179.9975 179.9859 0.0004 0.018 -179.9964 -179.9963 -0.0108 179.923 -0.1836 0.0111 179.9044 -179.933 0.0741 -0.021 179.9861 0.0017 -179.8928 179.9798 0.0853 -0.0039 179.8822 -179.982 -0.0959 150.5267 -88.9947 31.4906 -29.4953 90.9834 -148.5314 0.0182 -179.9646 -179.9885 0.0287 -0.0062 179.9766 -179.8939 0.0889</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">237</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">258</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">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 18145 NPrTT= 94125 LenC2= 13794 LenP2D= 42702.</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= 294 RedAO= T EigKep= 6.61D-04 NBF= 294</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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 26 out of a maximum of 237</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="123">0.00092 0.00317 0.00429 0.00740 0.00983 0.01293 0.01461 0.01593 0.01626 0.01691 0.01719 0.01777 0.01815 0.01969 0.02030 0.02096 0.02116 0.02126 0.02134 0.02154 0.02155 0.02160 0.02164 0.02169 0.02192 0.02207 0.02280 0.02308 0.02381 0.02414 0.02498 0.02670 0.03942 0.04413 0.05971 0.06501 0.06937 0.07165 0.07295 0.07402 0.09986 0.13471 0.15144 0.15409 0.15831 0.15990 0.15992 0.15998 0.16000 0.16001 0.16002 0.16004 0.16019 0.16021 0.16043 0.16126 0.16428 0.21554 0.21995 0.22040 0.22251 0.22603 0.22780 0.23449 0.23759 0.24473 0.24611 0.24664 0.24879 0.25010 0.25076 0.25378 0.25639 0.26124 0.29061 0.31283 0.32129 0.33133 0.33451 0.33739 0.33837 0.34198 0.34212 0.34273 0.34302 0.34396 0.34790 0.34875 0.35126 0.35188 0.35228 0.35240 0.35257 0.35260 0.35351 0.35450 0.35768 0.37678 0.39726 0.40605 0.41193 0.42070 0.42577 0.42833 0.44078 0.44697 0.44996 0.45501 0.45944 0.46111 0.46364 0.46509 0.46772 0.47266 0.48435 0.49799 0.50613 0.52831 0.57713 0.58611 0.64641 0.66656 0.90615</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.01861750D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00170023 0.00000157 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000100 0.00000012 0.00000012</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="227">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 R45 R46 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 A71 A72 A73 A74 A75 A76 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 D103 D104 D105</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="227">2.69714 2.67918 2.39638 2.81693 2.67478 2.72031 2.50483 2.65854 2.58031 2.69384 1.93129 2.73005 2.50759 2.54441 2.82457 2.07826 2.08722 2.77783 2.70511 2.68314 2.85360 2.68876 2.65322 2.06898 2.09250 2.08677 2.07662 2.65370 2.06733 2.69229 2.06928 2.07039 2.68308 2.67731 2.66900 2.68451 2.87068 2.07603 2.66775 2.06538 2.66650 2.07166 2.07048 2.08806 2.09179 2.08572 1.77999 2.12581 2.02001 2.13735 2.07222 2.22232 2.01314 2.04773 1.88379 1.83933 1.97789 1.92192 1.84724 1.88833 1.91430 1.91364 2.08572 2.09656 2.10088 2.14235 2.06711 2.07350 2.10241 2.18616 1.99462 2.13328 2.07071 2.07916 1.95204 2.07975 2.25137 2.09177 2.06515 2.12626 1.94150 1.96995 1.87742 1.87291 1.88990 1.91082 2.09494 2.06006 2.12819 2.09403 2.09706 2.09210 2.10559 2.08946 2.08814 2.01382 1.96961 2.29975 2.04598 2.13446 2.10275 2.06808 2.10854 2.10648 2.11040 2.09016 2.08262 2.06606 2.09623 2.12090 2.10092 2.08639 2.09588 2.11815 2.07517 2.08986 1.94224 1.93729 1.95114 1.86949 1.88360 1.87657 0.00128 3.13610 3.13579 -0.00410 1.38021 -0.73750 -2.80446 -1.75609 2.40940 0.34243 -3.09686 0.06781 0.03907 -3.07944 -0.04272 3.09884 3.10421 -0.03741 -0.00680 3.11163 -0.02351 3.12719 -3.13690 0.00259 0.00496 -3.13873 3.14027 -0.00338 -0.00160 3.13794 -0.00413 0.00170 -3.13229 0.00516 -3.13438 1.28024 -1.86943 -2.86648 0.26703 -0.77972 2.35379 -3.13370 0.00793 0.01632 -3.12524 0.02223 -3.12851 -3.12781 0.00463 3.12910 -0.01082 -0.00400 3.13927 1.15578 -0.95067 -3.06038 -1.96366 2.21308 0.10336 3.13110 -0.00848 -0.00167 -3.14125 0.00039 -3.14127 3.14024 -0.00142 -0.00191 -3.14156 3.13759 -0.00206 0.00259 -3.14095 -3.13894 0.00071 -3.14063 -0.00026 0.00299 -3.13983 -3.13965 -0.00058 -0.00018 3.13889 -0.00523 3.13758 3.12252 -0.01785 0.00477 -3.13624 -3.12300 0.01918 2.36047 -1.84237 0.25286 -0.79527 1.28508 -2.90288 -0.00025 3.13819 -3.13928 -0.00084 -0.00209 -3.14050 3.13892 0.00051</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">0.000051 0.000011 0.007688 0.001700</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">-3.968401e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">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 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 2 3 3 3 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 12 14 14 15 15 15 16 16 17 17 18 20 20 21 21 21 22 23 23 24 24 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">13 19 11 8 10 11 10 12 19 20 36 7 13 19 13 27 28 11 12 14 15 16 17 29 30 31 32 18 33 18 34 35 22 23 22 24 26 37 25 38 25 39 40 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.4273 1.4178 1.2681 1.4907 1.4154 1.4395 1.3255 1.4068 1.3654 1.4255 1.022 1.4447 1.327 1.3464 1.4947 1.0998 1.1045 1.47 1.4315 1.4199 1.5101 1.4228 1.404 1.0949 1.1073 1.1043 1.0989 1.4043 1.094 1.4247 1.095 1.0956 1.4198 1.4168 1.4124 1.4206 1.5191 1.0986 1.4117 1.093 1.4111 1.0963 1.0957 1.105 1.1069 1.1037</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="76">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 A71 A72 A73 A74 A75 A76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">13 8 8 10 10 19 19 20 7 6 3 3 3 13 13 27 11 11 12 3 3 4 2 2 3 4 4 9 1 1 6 9 9 17 10 10 10 30 30 31 12 12 18 14 14 18 16 16 17 1 1 5 5 5 22 22 22 24 20 20 21 20 20 25 21 21 25 23 23 24 21 21 21 41 41 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 3 3 3 4 5 5 5 6 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 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 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">19 10 11 11 12 20 36 36 13 19 13 27 28 27 28 28 12 14 14 4 15 15 3 9 9 9 16 16 6 8 8 17 29 29 30 31 32 31 32 32 18 33 33 18 34 34 17 35 35 5 7 7 22 23 23 24 26 26 21 37 37 25 38 38 25 39 39 24 40 40 41 42 43 42 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">101.9862 121.8001 115.7383 122.4609 118.7292 127.3294 115.3445 117.326 107.9333 105.3859 113.3245 110.1176 105.8389 108.1936 109.6814 109.6437 119.503 120.1239 120.3713 122.7477 118.4368 118.8027 120.4592 125.2576 114.2832 122.2279 118.643 119.1271 111.8436 119.1609 128.9941 119.8494 118.3245 121.826 111.24 112.8699 107.5681 107.3099 108.2835 109.4818 120.0313 118.0325 121.9361 119.9791 120.1525 119.8684 120.6412 119.717 119.6417 115.3835 112.8502 131.7662 117.2259 122.2954 120.4786 118.492 120.8107 120.6924 120.9173 119.7576 119.3251 118.3765 120.1049 121.5185 120.3738 119.5411 120.0851 121.3612 118.8984 119.7402 111.282 110.9985 111.7919 107.1139 107.9223 107.5196</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="104">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 D103 D104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">19 19 13 13 10 10 10 11 11 11 8 8 11 11 8 8 10 10 12 12 10 10 20 20 36 36 19 19 36 36 13 7 7 6 6 3 3 27 27 28 28 12 12 14 14 11 11 14 14 11 11 12 12 3 3 3 4 4 4 4 4 9 9 9 9 29 29 12 12 33 33 14 14 34 34 5 5 23 23 5 5 22 22 24 24 26 26 22 22 26 26 22 22 22 24 24 24 20 20 38 38 21 21 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">13 13 19 19 8 8 8 8 8 8 10 10 10 10 11 11 11 11 10 10 12 12 19 19 19 19 20 20 20 20 7 13 13 19 19 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 22 22 22 22 24 24 24 24 26 26 26 26 26 26 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="104">6 8 5 7 13 27 28 13 27 28 4 15 4 15 2 9 2 9 3 15 9 16 1 7 1 7 22 23 22 23 19 1 8 1 5 1 6 1 6 1 6 2 3 2 3 4 16 4 16 17 29 17 29 30 31 32 30 31 32 18 33 18 33 18 34 18 34 17 35 17 35 16 35 16 35 21 37 21 37 25 38 25 38 20 37 20 37 25 39 25 39 41 42 43 41 42 43 24 40 24 40 23 40 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="104">0.0732 179.6854 179.6678 -0.2349 79.08 -42.2554 -160.684 -100.6164 138.0482 19.6197 -177.4371 3.8853 2.2387 -176.4388 -2.4479 177.5505 177.8579 -2.1437 -0.3895 178.2835 -1.3472 179.1747 -179.7311 0.1486 0.2842 -179.836 179.9241 -0.1939 -0.0915 179.7905 -0.2366 0.0973 -179.467 0.2954 -179.5868 73.3526 -107.1106 -164.2371 15.2998 -44.6745 134.8623 -179.5476 0.4541 0.9352 -179.0631 1.2739 -179.2505 -179.2102 0.2654 179.284 -0.6198 -0.229 179.8672 66.2215 -54.4691 -175.3471 -112.5092 126.8002 5.9221 179.3987 -0.486 -0.0959 -179.9806 0.0222 -179.9815 179.9226 -0.0811 -0.1095 -179.9982 179.7706 -0.1181 0.1481 -179.9631 -179.8482 0.0406 -179.9447 -0.0149 0.1711 -179.8991 -179.8884 -0.0332 -0.0102 179.8449 -0.2995 179.7703 178.9075 -1.0227 0.2734 -179.6933 -178.9345 1.0987 135.2448 -105.5601 14.4877 -45.5657 73.6294 -166.3227 -0.0144 179.805 -179.8674 -0.0481 -0.1197 -179.9376 179.8468</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.1375"
                                 y3="-1.2459"
                                 z3="-0.9709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.9768"
                                 y3="0.8365"
                                 z3="-2.1081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.3592"
                                 y3="-0.9044"
                                 z3="-0.6692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.6408"
                                 y3="-1.3288"
                                 z3="1.2882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.2857"
                                 y3="-0.6604"
                                 z3="-0.3744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.1232"
                                 y3="0.7401"
                                 z3="-0.7933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.4546"
                                 y3="0.9094"
                                 z3="-0.4623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.2136"
                                 y3="-1.2726"
                                 z3="-1.4999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.2989"
                                 y3="0.4925"
                                 z3="-0.2113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.6443"
                                 y3="-1.5997"
                                 z3="0.5043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.1569"
                                 y3="0.1697"
                                 z3="-1.0929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.4918"
                                 y3="-0.2711"
                                 z3="0.9428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.0127"
                                 y3="-0.5146"
                                 z3="-1.0726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.1678"
                                 y3="1.5428"
                                 z3="-0.5286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.7378"
                                 y3="-2.7436"
                                 z3="0.8921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.5713"
                                 y3="0.0315"
                                 z3="1.7808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.2388"
                                 y3="1.8324"
                                 z3="0.3156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.4407"
                                 y3="1.0780"
                                 z3="1.4693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.0078"
                                 y3="-0.2751"
                                 z3="-0.5800">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.4976"
                                 y3="0.0229"
                                 z3="0.0328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.8246"
                                 y3="-0.0484"
                                 z3="0.5374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.6591"
                                 y3="-0.7059"
                                 z3="0.1440">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.4363"
                                 y3="1.3724"
                                 z3="0.2932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.7961"
                                 y3="1.3196"
                                 z3="0.8086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.6019"
                                 y3="2.0299"
                                 z3="0.6864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-8.1016"
                                 y3="-0.8072"
                                 z3="0.6678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.0347"
                                 y3="-2.3506"
                                 z3="-1.4701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.4239"
                                 y3="-1.0163"
                                 z3="-2.5447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.0272"
                                 y3="2.1428"
                                 z3="-1.4232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.8435"
                                 y3="-3.5619"
                                 z3="0.1744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.6954"
                                 y3="-2.4207"
                                 z3="0.9330">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.0143"
                                 y3="-3.1227"
                                 z3="1.8812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.7417"
                                 y3="-0.5487"
                                 z3="2.6846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.9159"
                                 y3="2.6466"
                                 z3="0.0739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.2751"
                                 y3="1.3038"
                                 z3="2.1269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.4751"
                                 y3="-1.6489"
                                 z3="-0.5336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.6780"
                                 y3="-1.7709"
                                 z3="-0.0697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.5292"
                                 y3="1.9579"
                                 z3="0.2099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.6978"
                                 y3="1.8438"
                                 z3="1.1141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.5802"
                                 y3="3.0952"
                                 z3="0.8973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-8.7515"
                                 y3="-0.3609"
                                 z3="1.4282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-8.6342"
                                 y3="-0.8135"
                                 z3="-0.2884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.9160"
                                 y3="-1.8425"
                                 z3="0.9735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a36" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 17 N 5 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">330.23559999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H17N5O2/c1-12-6-5-7-14(10-12)21-19-23-22-17(26-19)11-24-13(2)20-16-9-4-3-8-15(16)18(24)25/h3-10,21H,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,15,17,18,25,24,23,14,16,22,8,21,10,20,9,12,13,11,19,4,5,6,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.2,23.2,25.1/rA:43OO1NN2NN2N2CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3;;s3s4;s2s3s9;s4s9;s1s6s8;s9;s10;s12;s14;s16s17;s1s5s7;s5;;s20s21;s20;s21;s23s24;s21;s8;s8;s14;s15;s15;s15;s16;s17;s18;s5;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 4.749429 0.000000 3.526267 2.341494 0.000000 5.286072 4.082190 2.377820 0.000000 2.305078 6.668233 5.657856 7.154537 0.000000 2.237083 3.368678 2.980284 4.772912 3.484004 0.000000 2.237084 4.727714 4.228209 5.834114 2.413488 1.382335 0.000000 2.410026 2.815508 1.462201 3.697020 4.678166 2.517395 3.599587 0.000000 5.757905 2.337549 2.433811 2.449230 7.673457 4.467102 5.774043 3.780892 0.000000 4.074727 3.587515 1.393494 1.296495 6.067891 3.849349 4.902130 2.484092 2.761718 0.000000 4.523348 1.227880 1.403402 2.854698 6.535473 3.342779 4.712828 2.454036 1.478372 2.438152 0.000000 6.025073 3.581898 2.747289 1.400797 7.897853 5.033368 6.223147 4.209083 1.397227 2.317481 2.473932 0.000000 1.345480 3.440180 2.437332 4.425422 3.349816 1.290151 2.116440 1.503649 4.510652 3.274707 3.242691 4.940815 0.000000 6.908638 2.791802 3.727840 3.725396 8.737250 5.358085 6.652952 4.950313 1.399570 4.160558 2.499511 2.431507 5.600572 0.000000 3.739148 4.832539 2.491275 2.404155 5.583842 4.294189 5.036887 2.856622 4.271893 1.510178 3.800182 3.701397 3.448585 5.670671 0.000000 7.362853 4.743733 4.146805 2.412447 9.141666 6.289311 7.427347 5.608317 2.408316 3.585749 3.755873 1.399690 6.294535 2.789295 4.815256 0.000000 8.095728 4.184111 4.848835 4.205798 9.869461 6.549643 7.787520 6.179782 2.415816 4.973464 3.774460 2.805370 6.820320 1.394124 6.444465 2.415700 0.000000 8.293624 4.985450 5.016147 3.696610 10.051076 6.951138 8.129900 6.454769 2.784696 4.744887 4.263006 2.428062 7.116460 2.414108 6.087286 1.395726 1.393164 0.000000 1.361131 5.330758 4.413011 6.042114 1.350465 2.151243 1.312602 3.495517 6.363931 4.957046 5.209130 6.675608 2.068922 7.402475 4.721238 7.944189 8.558625 8.798162 0.000000 3.729281 7.817420 6.954739 8.344859 1.449625 4.509123 3.207936 6.053536 8.812407 7.339065 7.738225 9.040124 4.650284 9.800266 6.875473 10.219507 10.891490 11.082562 2.581362 0.000000 6.004339 10.190641 9.302193 10.570133 3.705366 6.877591 5.545600 8.382238 11.161782 9.595191 10.116115 11.325849 7.015085 12.144379 8.983574 12.458361 13.199963 13.345613 4.949903 2.382149 0.000000 4.688227 9.057026 8.061875 9.390705 2.429781 5.797899 4.544735 7.089257 10.036143 8.359135 8.945303 10.191560 5.779147 11.078394 7.708826 11.372984 12.166858 12.302190 3.747233 1.375717 1.394797 0.000000 4.397218 7.810729 7.231103 8.574733 2.429372 4.492562 3.110576 6.490963 8.793888 7.681981 7.811815 9.101321 4.999442 9.640702 7.444437 10.206029 10.685030 10.944360 3.061755 1.375760 2.789674 2.415954 0.000000 6.462829 10.210294 9.536749 10.778354 4.200333 6.886908 5.505913 8.729488 11.172436 9.886155 10.198048 11.400220 7.274457 12.040466 9.452196 12.472247 13.054295 13.255481 5.234414 2.750709 1.394914 2.416012 2.416005 0.000000 5.779998 9.100963 8.592257 9.852438 3.705104 5.819729 4.446924 7.882731 10.059588 9.011491 9.129229 10.355825 6.388092 10.848960 8.757843 11.403145 11.848151 12.105505 4.453577 2.382167 2.415891 2.789636 1.394825 1.394838 0.000000 7.167739 11.538558 10.546343 11.770341 4.929566 8.257349 6.957474 9.575410 12.499377 10.776324 11.437142 12.607805 8.279185 13.528889 10.030640 13.743740 14.585562 14.685873 6.242959 3.752480 1.491144 2.500087 4.280818 2.499487 3.781267 0.000000 2.487572 3.786344 2.118310 3.929892 4.766885 3.369157 4.223728 1.093150 4.508081 2.655733 3.316312 4.700845 2.150802 5.755650 2.495754 6.068236 6.911503 7.044161 3.789035 6.204720 8.432009 7.079358 6.848489 8.943393 8.239158 9.509189 0.000000 3.015018 2.456621 2.098763 4.438854 5.197807 2.923331 4.041098 1.096140 3.998357 3.335586 2.552961 4.704252 2.117215 4.962906 3.859235 6.083483 6.283285 6.757705 4.023181 6.541224 8.858551 7.582503 6.935525 9.179839 8.311511 10.054801 1.756872 0.000000 7.049212 2.525796 4.119729 4.617987 8.835283 5.375031 6.667708 5.119999 2.173157 4.837331 2.738657 3.422210 5.708352 1.086314 6.329113 3.875468 2.141903 3.390920 7.486551 9.865887 12.211080 11.169969 9.648698 12.060224 10.837016 13.617642 6.011065 4.921529 0.000000 3.944861 5.083316 2.835474 3.075317 5.918494 4.828204 5.592439 2.905331 4.755619 2.144841 4.154023 4.293401 3.779752 6.132140 1.093563 5.421212 6.959675 6.658805 5.119051 7.285629 9.360150 8.027868 7.987322 9.943538 9.325468 10.331352 2.196767 3.748286 6.725465 0.000000 2.892147 5.006239 2.763049 3.161296 4.545009 3.693355 4.202253 2.739647 4.772983 2.157785 4.107728 4.362743 2.856056 6.152070 1.092032 5.523264 7.014223 6.748110 3.768297 5.809371 7.895233 6.628931 6.413369 8.374240 7.715221 8.947677 2.427947 3.820661 6.718757 1.787721 0.000000 4.646579 5.702297 3.397698 2.493036 6.264236 5.161694 5.812322 3.936474 4.761053 2.147623 4.581561 3.892329 4.431236 6.125242 1.094755 4.755135 6.697053 6.116254 5.508504 7.464330 9.454273 8.230422 8.021091 9.925102 9.272720 10.448221 3.575887 4.937012 6.908120 1.770660 1.769572 0.000000 7.821263 5.703808 4.776589 2.640506 9.532256 6.939297 7.988477 6.207879 3.398824 3.930928 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12.973540 10.494002 13.408875 13.959461 14.163679 6.303635 3.837469 2.162286 3.405637 3.396097 1.086820 2.147174 2.718463 10.026347 10.235839 12.978941 11.006409 9.416186 10.935239 13.740840 14.672653 15.016827 5.722330 4.306626 4.267063 0.000000 6.486363 9.346465 9.026893 10.234814 4.581101 6.179278 4.862798 8.424961 10.276169 9.478340 9.426365 10.619757 6.921576 10.952746 9.361877 11.598396 11.900496 12.202390 5.128682 3.370224 3.400041 3.875829 2.154410 2.153842 1.086192 4.651758 8.889219 8.820953 10.899941 9.997544 8.355213 9.864419 12.027380 12.531231 13.037629 5.383810 4.962216 2.443884 2.469258 0.000000 8.031930 12.308217 11.319988 12.430830 5.763162 8.977462 7.644109 10.426322 13.180637 11.500108 12.183902 13.252497 9.090888 14.184500 10.769869 14.332512 15.190706 15.260245 7.036883 4.493340 2.145722 3.366175 4.786805 2.651711 4.023204 1.095336 10.398498 10.943137 14.291661 11.138781 9.681525 11.123632 14.548768 16.010828 16.127967 5.774773 3.698406 5.842389 2.463665 4.720554 0.000000 7.540112 11.867988 11.000369 12.386558 5.351382 8.666356 7.385478 9.932657 12.999102 11.333625 11.859340 13.194769 8.662250 14.003751 10.615896 14.380259 15.118589 15.294440 6.654629 4.232516 2.131191 3.008283 4.768520 3.021942 4.269661 1.094541 9.861375 10.310063 14.023599 10.842052 9.545488 11.109911 14.682484 15.934527 16.230295 5.232048 3.115054 5.830093 3.147236 5.100072 1.779135 0.000000 7.077053 11.632987 10.447882 11.572491 4.965267 8.397567 7.168275 9.475869 12.492388 10.573506 11.442381 12.506948 8.271154 13.597882 9.696105 13.640780 14.638855 14.659126 6.306896 4.006257 2.144792 2.659610 4.786095 3.358608 4.520284 1.095329 9.292168 10.014693 13.753298 9.941968 8.630884 10.053541 13.825142 15.522453 15.556319 4.693658 2.470230 5.854070 3.695428 5.462843 1.760668 1.779619 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5958436 0.0717188 0.0699815</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="86">-14.02384 -13.99460 -10.03875 -10.00529 -10.00092 -9.99214 -9.97137 -9.96272 -9.94063 -9.92022 -9.91473 -9.91126 -9.91001 -9.90878 -9.90600 -9.90584 -9.90519 -9.90279 -9.89982 -9.89722 -9.89446 -1.13364 -0.98073 -0.94906 -0.92518 -0.90986 -0.85585 -0.80563 -0.78717 -0.77648 -0.72085 -0.71707 -0.70714 -0.69664 -0.68539 -0.66505 -0.63830 -0.62783 -0.60225 -0.59193 -0.57418 -0.56252 -0.55194 -0.54629 -0.51195 -0.50456 -0.49568 -0.48744 -0.47700 -0.47000 -0.45301 -0.44324 -0.42847 -0.42674 -0.42051 -0.41430 -0.40175 -0.39458 -0.39308 -0.39080 -0.38845 -0.38313 -0.38185 -0.37351 -0.36466 -0.36268 -0.35698 -0.34716 -0.33831 -0.32557 -0.32115 -0.32059 -0.31623 -0.31438 -0.31275 -0.31105 -0.27865 -0.26165 -0.25141 -0.23185 -0.22842 -0.22390 -0.21818 -0.21348 -0.20601 -0.19423</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="203">-0.06815 -0.06262 -0.05301 -0.04185 -0.02898 -0.00564 0.01037 0.02971 0.03144 0.04849 0.06462 0.08462 0.09505 0.09685 0.10311 0.10578 0.10948 0.11463 0.12527 0.13189 0.13568 0.13811 0.13912 0.14150 0.14447 0.14591 0.15705 0.15894 0.16683 0.16758 0.17071 0.17879 0.18096 0.18358 0.18602 0.19993 0.20384 0.21200 0.21876 0.22401 0.23095 0.23294 0.24056 0.24490 0.25109 0.25266 0.26138 0.26305 0.26453 0.27178 0.27317 0.28315 0.29161 0.29494 0.29655 0.30094 0.30485 0.31445 0.31969 0.32057 0.32566 0.32837 0.33741 0.34737 0.34924 0.35420 0.35723 0.35908 0.36501 0.36792 0.37115 0.37551 0.37986 0.38160 0.38491 0.39002 0.39993 0.40243 0.40778 0.40938 0.41195 0.41240 0.41936 0.42312 0.42547 0.43744 0.44224 0.44678 0.45333 0.45534 0.46602 0.47232 0.48529 0.48942 0.49649 0.50293 0.52525 0.53293 0.53755 0.54343 0.55260 0.55923 0.56590 0.58056 0.59219 0.60352 0.60870 0.62503 0.63317 0.64325 0.64693 0.65328 0.65809 0.66542 0.66688 0.67517 0.69555 0.70371 0.71397 0.72312 0.72951 0.73742 0.74447 0.77391 0.79483 0.80115 0.81009 0.81889 0.83916 0.85118 0.85840 0.87643 0.88208 0.89357 0.90229 0.91083 0.91124 0.93127 0.94387 0.96282 0.96913 0.97477 0.98729 1.00430 1.00731 1.01956 1.02889 1.03974 1.05134 1.05830 1.07616 1.08925 1.10215 1.12251 1.13302 1.13551 1.14436 1.15783 1.17275 1.17924 1.19075 1.22720 1.24545 1.27056 1.29850 1.30407 1.32059 1.36211 1.37333 1.43098 1.44853 1.48609 1.48728 1.51315 1.54223 1.71591 1.73297 22.29533 22.31654 22.42284 22.45411 22.45786 22.51374 22.54359 22.56505 22.58377 22.59037 22.60959 22.63120 22.63558 22.67269 22.69088 22.70092 22.70551 22.80506 22.80742 31.45268 31.48098 31.49463 31.55432 31.56086 41.47198 41.57782</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="294">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294</array>
                     <array dataType="xsd:string"
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                             rows="294">1.13231 0.85926 0.96015 0.85875 1.04620 1.20081 1.22716 0.15386 0.34597 0.42770 1.13245 0.85922 0.97015 0.84890 1.22630 1.10919 1.07017 0.40792 0.33393 0.25880 1.15918 0.83096 0.82773 0.69924 1.02691 1.05535 1.02205 0.21879 0.19572 0.13256 1.15967 0.83031 0.88455 0.72428 0.91984 0.97145 1.07289 0.01794 0.16846 0.27424 1.15900 0.83129 0.81425 0.72603 0.96668 1.00165 1.18782 0.09837 0.20239 0.44907 1.15997 0.82995 0.91140 0.79911 0.94414 1.04828 0.87807 0.07570 0.15102 0.22320 1.15987 0.83010 0.89842 0.78918 0.86047 1.07959 0.95487 0.02035 0.24585 0.29867 1.17417 0.81419 0.72794 0.71589 0.80904 0.95312 0.93319 0.06422 0.17302 0.14500 1.17425 0.81375 0.75231 0.45444 0.87725 0.88729 0.88809 0.06519 0.02306 -0.04544 1.17439 0.81418 0.77906 0.25842 0.88466 0.85531 0.81689 0.07480 0.05812 0.14867 1.17439 0.81387 0.78836 0.18295 0.86218 0.81274 0.86781 0.11411 0.12403 0.09460 1.17431 0.81381 0.76512 0.35609 0.87404 0.83614 0.90537 0.04806 0.11210 0.05355 1.17430 0.81388 0.79269 0.23410 0.82847 0.86739 0.88990 -0.05487 0.08060 0.21608 1.17436 0.81398 0.75533 0.54760 0.86158 0.85809 0.90802 0.08272 0.15297 0.17054 1.17414 0.81424 0.72673 0.70931 0.91770 0.89155 0.94812 0.18012 0.16693 0.26019 1.17435 0.81398 0.75511 0.53399 0.86549 0.86706 0.89858 0.10689 0.13783 0.21265 1.17437 0.81410 0.75511 0.52418 0.87925 0.87110 0.87924 0.13148 0.18307 0.03133 1.17439 0.81409 0.75870 0.50941 0.88072 0.85367 0.88688 0.17124 0.07702 0.08596 1.17425 0.81408 0.79445 0.18321 0.86375 0.84123 0.88695 0.03192 0.14349 0.17179 1.17437 0.81397 0.77050 0.24803 0.83343 0.93607 0.82400 -0.12010 -0.20012 0.16476 1.17437 0.81400 0.76200 0.33474 0.90783 0.92254 0.77019 -0.16395 -0.19340 0.15741 1.17423 0.81400 0.74236 0.55497 0.91939 0.92862 0.83198 0.16090 0.26023 0.26181 1.17426 0.81404 0.74952 0.54915 0.96132 0.91303 0.79513 0.13071 0.08575 0.21283 1.17433 0.81406 0.75047 0.53429 0.93125 0.91444 0.79682 0.20027 0.07831 0.24470 1.17439 0.81405 0.75685 0.52157 0.91753 0.94361 0.75903 -0.04358 0.15481 0.22531 1.17415 0.81430 0.72545 0.71807 0.89981 0.92455 0.93318 0.16980 0.22106 0.23430 0.51394 0.21714 0.50500 0.20135 0.51371 0.21171 0.51212 0.25649 0.51339 0.24384 0.50734 0.20927 0.51637 0.22275 0.51982 0.24227 0.51991 0.24230 0.49646 0.18339 0.52005 0.24298 0.51100 0.16889 0.51988 0.23858 0.51999 0.24377 0.51341 0.25671 0.51174 0.24765 0.51432 0.26312</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.6490 -5.0808 0.5909</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.2832</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-118.8635 -140.8629 -155.4454</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.7930 3.1179 8.6950</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">19.5271 -2.4723 -17.0548 9.7930 3.1179 8.6950</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-78.6336 4.3884 -4.0153 -6.1093 47.2946 54.4399 14.2272 -7.6346 -3.1268 2.6164</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15762.5311 -1437.0856 -1035.2870 476.3093 79.5642 -39.5712 20.3918 101.4659 26.0432 -3005.1538 -3211.5185 -430.6141 133.4104 -58.4281 -19.1547</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.733153"
                                 y3="-1.336447"
                                 z3="-0.558547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.284255"
                                 y3="-1.064379"
                                 z3="-2.224485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.38659"
                                 y3="-1.556219"
                                 z3="0.073061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.774229"
                                 y3="-0.320226"
                                 z3="1.601767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.891077"
                                 y3="-0.41236"
                                 z3="-0.404864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.705299"
                                 y3="-2.681081"
                                 z3="1.284939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.997092"
                                 y3="-2.036165"
                                 z3="1.235439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.388783"
                                 y3="-2.637653"
                                 z3="-0.165555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.700518"
                                 y3="0.31005"
                                 z3="-0.801064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.924018"
                                 y3="-1.307645"
                                 z3="1.358686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.758802"
                                 y3="-0.782951"
                                 z3="-1.082685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.166416"
                                 y3="0.511878"
                                 z3="0.537347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.000569"
                                 y3="-2.262506"
                                 z3="0.242173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.135016"
                                 y3="1.164022"
                                 z3="-1.848891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.532295"
                                 y3="-2.225906"
                                 z3="2.491659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.065272"
                                 y3="1.582169"
                                 z3="0.803782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.022865"
                                 y3="2.215507"
                                 z3="-1.570705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.485827"
                                 y3="2.42296"
                                 z3="-0.239389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.964457"
                                 y3="-1.25467"
                                 z3="0.139485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.200418"
                                 y3="-0.134514"
                                 z3="0.08557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.297599"
                                 y3="1.117854"
                                 z3="-0.238096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.989583"
                                 y3="0.785142"
                                 z3="-0.654259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.713953"
                                 y3="-0.741106"
                                 z3="1.258418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.811186"
                                 y3="0.506088"
                                 z3="0.936646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.023107"
                                 y3="-0.407658"
                                 z3="1.668133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.130717"
                                 y3="2.120729"
                                 z3="-1.017723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.67525"
                                 y3="-3.545042"
                                 z3="0.385874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.416069"
                                 y3="-2.838802"
                                 z3="-1.251253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.759305"
                                 y3="0.977903"
                                 z3="-2.860282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.92485"
                                 y3="-3.249034"
                                 z3="2.332814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.438429"
                                 y3="-2.309567"
                                 z3="2.617653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.977696"
                                 y3="-1.824908"
                                 z3="3.412746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.410193"
                                 y3="1.719832"
                                 z3="1.832803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.36092"
                                 y3="2.877281"
                                 z3="-2.374964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.178088"
                                 y3="3.245526"
                                 z3="-0.028432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.599152"
                                 y3="0.065433"
                                 z3="-1.259832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.58016"
                                 y3="1.247294"
                                 z3="-1.562927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.102084"
                                 y3="-1.450126"
                                 z3="1.821847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.826313"
                                 y3="0.748056"
                                 z3="1.272479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.429982"
                                 y3="-0.87421"
                                 z3="2.572142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-8.166157"
                                 y3="1.760605"
                                 z3="-1.155938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.19089"
                                 y3="3.087735"
                                 z3="-0.482402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.704179"
                                 y3="2.319611"
                                 z3="-2.01607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a36" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 17 N 5 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">330.23559999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H17N5O2/c1-12-6-5-7-14(10-12)21-19-23-22-17(26-19)11-24-13(2)20-16-9-4-3-8-15(16)18(24)25/h3-10,21H,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,15,17,18,25,24,23,14,16,22,8,21,10,20,9,12,13,11,19,4,5,6,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.2,23.2,25.1/rA:43OO1NN2NN2N2CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3;;s3s4;s2s3s9;s4s9;s1s6s8;s9;s10;s12;s14;s16s17;s1s5s7;s5;;s20s21;s20;s21;s23s24;s21;s8;s8;s14;s15;s15;s15;s16;s17;s18;s5;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 3.457473 0.000000 3.190615 2.351829 0.000000 5.100603 4.173007 2.406276 0.000000 2.352486 5.524510 5.421309 6.961419 0.000000 2.281942 4.885409 3.506243 5.073479 3.574934 0.000000 2.303374 5.589756 4.560497 6.032146 2.475186 1.444678 0.000000 2.519958 2.741579 1.490656 3.766198 4.829741 2.547744 3.713317 0.000000 4.735737 2.433307 2.444067 2.485211 6.642889 5.719222 6.489594 3.799598 0.000000 4.129347 3.647957 1.415432 1.325497 6.142228 3.881199 4.976269 2.539523 2.807918 0.000000 3.574189 1.268111 1.439526 2.907144 5.702448 4.605273 5.437165 2.481532 1.469962 2.502576 0.000000 5.350053 3.695245 2.767737 1.406839 7.179846 5.872605 6.705869 4.257800 1.431481 2.351343 2.506484 0.000000 1.427265 3.568632 2.494100 4.456620 3.493324 1.326957 2.242422 1.494696 4.625582 3.271837 3.398850 5.013843 0.000000 5.622846 2.920986 3.761729 3.773619 7.344125 6.930682 7.573443 4.982785 1.419859 4.226606 2.504344 2.473946 5.762578 0.000000 4.556100 4.863403 2.513827 2.442525 6.410285 3.485021 4.704193 2.921976 4.317157 1.510060 3.861264 3.739672 3.386911 5.735914 0.000000 6.632947 4.889650 4.190319 2.433656 8.291107 7.190710 7.947053 5.680060 2.460969 3.639219 3.804254 1.422833 6.383428 2.841988 4.875074 0.000000 6.839048 4.322622 4.886495 4.248954 8.419937 8.058731 8.673578 6.223677 2.443710 5.039751 3.788785 2.842489 6.968686 1.404024 6.513977 2.457866 0.000000 7.273975 5.133439 5.053391 3.720819 8.845278 8.167304 8.834760 6.511607 2.822622 4.799387 4.292513 2.448754 7.230045 2.449512 6.147677 1.404279 1.424701 0.000000 1.417762 4.865812 4.361990 5.995329 1.365440 2.220855 1.346445 3.640043 5.951884 5.038496 4.901571 6.392699 2.210793 6.856186 5.166895 7.609602 7.986836 8.317166 0.000000 3.725783 6.946365 6.738699 8.119626 1.425517 4.487688 3.129396 6.129269 7.962948 7.331755 7.086327 8.403918 4.711811 8.654929 7.449336 9.450706 9.660993 10.023453 2.501434 0.000000 6.090103 9.075027 9.091899 10.338999 3.738150 6.930034 5.532948 8.555091 10.046484 9.668039 9.292190 10.510193 7.164106 10.556338 9.828496 11.419981 11.451358 11.855482 4.954549 2.464013 0.000000 4.756838 7.667794 7.772959 9.116792 2.428979 5.842113 4.526117 7.255199 8.704317 8.429519 7.917066 9.237258 5.915519 9.210267 8.691482 10.191234 10.155537 10.610786 3.733932 1.419823 1.412372 0.000000 4.416171 7.823685 7.244804 8.505543 2.489470 4.453484 3.009824 6.547364 8.726381 7.659609 7.831001 8.997270 5.057087 9.570221 7.498908 10.061687 10.561776 10.783796 3.012555 1.416772 2.864127 2.462466 0.000000 6.524801 9.756340 9.465620 10.638430 4.243872 6.896463 5.452323 8.850844 10.656171 9.911707 9.865292 10.984863 7.385621 11.314214 9.858118 11.925848 12.216942 12.500959 5.217903 2.819718 1.420580 2.434560 2.461181 0.000000 5.814152 9.197610 8.636344 9.797951 3.755922 5.796065 4.364408 7.954332 10.057878 8.997598 9.210308 10.293231 6.462081 10.864028 8.785165 11.298614 11.806124 12.004441 4.418917 2.429261 2.456877 2.807925 1.411714 1.411054 0.000000 7.286408 10.012138 10.261038 11.477711 4.976614 8.345396 6.979299 9.795421 10.983677 10.885714 10.307190 11.516591 8.464947 11.336793 11.161667 12.343018 12.166525 12.644143 6.278749 3.858760 1.519098 2.549579 4.383111 2.555136 3.851410 0.000000 3.401503 3.652198 2.135245 4.035288 5.593773 2.687333 4.060119 1.099769 4.513564 2.740753 3.310573 4.763134 2.114262 5.763671 2.628493 6.160778 6.943965 7.108340 4.307433 6.800394 9.257336 8.015758 7.031736 9.419904 8.411425 10.564852 0.000000 2.712207 2.202160 2.083444 4.477038 5.015526 3.310189 4.298550 1.104511 3.916203 3.380848 2.461275 4.689409 2.136839 4.875700 3.953605 6.089732 6.217481 6.728517 3.983916 6.375358 8.728247 7.383885 6.948090 9.146743 8.353120 9.884283 1.801703 0.000000 5.553051 2.598254 4.112253 4.647068 7.224229 7.106596 7.680861 5.094425 2.165609 4.870433 2.694710 3.453520 5.852655 1.094857 6.357139 3.936502 2.188894 3.455162 6.836990 8.559947 10.394074 9.024785 9.576783 11.241643 10.868390 11.103768 5.944564 4.758883 0.000000 5.039736 5.094316 2.874339 3.135887 7.026137 3.820810 5.186597 2.995853 4.805198 2.172077 4.216013 4.348522 3.727658 6.198888 1.107304 5.500897 7.035647 6.733969 5.717824 8.094429 10.522969 9.372056 8.111433 10.528087 9.411756 11.881704 2.332316 3.910275 6.747707 0.000000 3.968750 5.070722 2.818065 3.231945 5.610670 2.551414 3.713228 2.802919 4.864881 2.189937 4.215026 4.441862 2.777150 6.267968 1.104272 5.620475 7.132098 6.851346 4.339788 6.552777 8.930210 7.848692 6.493026 8.877490 7.758438 10.308916 2.561898 3.905000 6.797183 1.781342 0.000000 5.457120 5.730414 3.402219 2.485594 7.142264 4.338783 5.434501 3.998679 4.778777 2.118869 4.619793 3.891214 4.371191 6.161000 1.098900 4.772090 6.733681 6.137850 5.955190 8.090293 10.393248 9.318285 8.060845 10.362761 9.277215 11.720799 3.717147 5.021907 6.915023 1.788066 1.799003 0.000000 7.266367 5.829657 4.792847 2.625184 8.858017 7.554299 8.326597 6.257224 3.442053 3.946070 4.668390 2.164334 6.903126 3.935717 4.928005 1.093986 3.461154 2.189541 8.130218 9.942598 11.904764 10.733800 10.434772 12.314153 11.630721 12.867037 6.615308 6.800410 5.030004 5.578222 5.712001 4.580223 0.000000 7.628407 5.002518 5.873278 5.343784 9.099367 9.004959 9.556008 7.146597 3.438716 6.114919 4.673146 3.937452 7.874019 2.171370 7.597872 3.445162 1.095015 2.186936 8.778190 10.322031 11.982607 10.699102 11.304745 12.835477 12.519326 12.587910 7.902697 7.035494 2.531471 8.101193 8.198509 7.828660 4.364334 0.000000 8.309076 6.209658 6.119029 4.598986 9.786295 9.177724 9.814641 7.587360 3.918205 5.765798 5.388096 3.440895 8.280905 3.438149 7.041252 2.167416 2.184968 1.095601 9.304891 10.915633 12.657556 11.452599 11.669866 13.310038 12.848861 13.392840 8.158370 7.822478 4.360275 7.637954 7.766929 6.913286 2.526183 2.511887 0.000000 2.437010 5.104380 5.409619 6.996961 1.021996 4.195935 3.317464 4.940419 6.321087 6.264772 5.427596 7.014419 3.799192 6.848570 6.756897 8.080989 7.925566 8.483285 2.025733 2.100985 3.978700 2.568825 3.385922 4.770736 4.529929 4.981762 5.832185 4.955467 6.619971 7.376136 6.080918 7.517153 8.743628 8.515442 9.416436 0.000000 4.741725 7.273354 7.685814 9.070183 2.636012 6.209430 5.028339 7.257668 8.368303 8.448444 7.629737 9.025219 6.046499 8.720264 8.893245 9.937193 9.651714 10.220471 3.999991 2.184294 2.172908 1.098585 3.454218 3.431432 3.906496 2.750542 8.117540 7.262787 8.444073 9.577000 8.145669 9.555989 10.562264 10.106499 11.049321 2.326598 0.000000 4.126608 7.570134 6.721041 7.959988 2.738930 3.652625 2.262368 5.958994 8.417747 7.042792 7.480186 8.594620 4.470692 9.389244 6.713081 9.709361 10.402450 10.544075 2.727268 2.180633 3.957042 3.451837 1.092953 3.456817 2.191050 5.476019 6.310965 6.467022 9.466735 7.271517 5.662969 7.265996 10.026572 11.219987 11.452275 3.748662 4.354460 0.000000 7.616477 10.850680 10.538105 11.654279 5.340094 7.903669 6.460114 9.922145 11.720037 10.945453 10.951504 12.017560 8.448970 12.368887 10.845810 12.927041 13.241544 13.502004 6.297296 3.915967 2.180723 3.429392 3.450302 1.096273 2.178019 2.759186 10.464055 10.230171 12.302808 11.519051 9.848553 11.310503 13.283952 13.847041 14.284710 5.848229 4.338925 4.359322 0.000000 6.516805 9.948956 9.189259 10.265206 4.647550 6.139517 4.773618 8.469817 10.742813 9.442333 9.889380 10.878662 6.979119 11.632674 9.063993 11.887042 12.564921 12.679217 5.099361 3.420694 3.447214 3.903570 2.165258 2.173795 1.095651 4.727348 8.809535 8.946423 11.694576 9.654530 7.998388 9.492884 12.143534 13.325649 13.516606 5.499292 5.002141 2.512714 2.504119 0.000000 8.074538 10.878117 11.129790 12.430109 5.754334 9.019471 7.628336 10.565151 11.960269 11.778347 11.217387 12.510751 9.210621 12.335111 11.985579 13.376960 13.203381 13.698739 7.016486 4.567265 2.178777 3.360629 4.899529 2.790819 4.155647 1.104956 11.286291 10.629331 12.072036 12.660107 11.092987 12.566393 13.901493 13.627722 14.464910 5.820305 3.645340 5.974336 2.652915 4.884172 0.000000 7.828254 10.490628 10.658469 11.670124 5.544824 8.858082 7.495390 10.319460 11.244548 11.181249 10.692938 11.690309 8.992617 11.569102 11.472582 12.415092 12.293128 12.696462 6.823402 4.432652 2.176714 3.190175 4.881156 2.970315 4.266882 1.106928 11.106577 10.478297 11.402301 12.264105 10.639847 11.945977 12.884821 12.695433 13.377614 5.551826 3.372042 5.953357 2.992902 5.060259 1.779346 0.000000 7.151524 9.606601 10.100921 11.395373 4.959778 8.478806 7.190394 9.669277 10.666410 10.828118 10.002255 11.311838 8.429063 10.901903 11.238052 12.124990 11.735960 12.319234 6.315605 4.087596 2.184197 2.673755 4.904208 3.466821 4.634135 1.103715 10.506109 9.650524 10.582881 11.943233 10.450012 11.848535 12.725233 12.083312 13.067548 4.743888 2.422119 5.975904 3.813597 5.597086 1.785971 1.782986 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3864139 0.0827665 0.0754449</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= 268 268 268 268 268 MxSgAt= 43 MxSgA2= 43.</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 18145 NPrTT= 94125 LenC2= 14043 LenP2D= 43135.</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= 294 RedAO= T EigKep= 6.91D-04 NBF= 294</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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= 269 269 269 269 269 MxSgAt= 43 MxSgA2= 43.</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">-1156.39758215245</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.95952362160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.438058530849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.63225585769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.672732236094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.78301270278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.150756845084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.86262195753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079609254748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.88722754527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024605587745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.88953157487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002304029595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.88986365671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000332081842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.88993574306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072086356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.88994045222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004709159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.88969393662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000246515600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.88970190692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007970299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.88969950431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002402613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.88970233203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002827720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.88970242600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000093966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.88970242837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.88970242863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.88970242874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.88970242867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000070</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">-1156.88970243</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">1.153416965966e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.911876279474e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.493523993545e+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">IVT=      281472 IEndB=      281472 NGot=   402653184 MDV=   402475083</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402475083 LenY=   402388206</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="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.43561903e+00 -1.99894818e+00 2.32478169e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">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 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">-0.021587511 -0.037144026 -0.002921566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023355300 0.015722253 -0.051244851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001891124 -0.008072787 -0.008419983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016800151 0.002490311 0.016222363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037678817 -0.022838020 0.003674647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024963467 0.025655299 0.000261425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029822413 0.039089435 0.015477514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006401475 0.009324016 -0.004789570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013789850 -0.004591224 -0.010285891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016221704 -0.017112084 0.006989613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031362077 0.005760145 0.031689774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002572877 -0.008325782 0.012876865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.088059020 -0.032423032 -0.025686050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004737592 0.009163459 -0.006062021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002598532 0.003066496 0.000129913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011682664 -0.001756195 0.015206797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002849638 0.010920600 -0.010385536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003971224 -0.006240698 0.012103328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.060421486 0.014927131 0.015414458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.061110798 -0.007775274 -0.015947765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009765290 -0.007232857 0.003081395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012818073 -0.012100532 0.000311914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001429122 0.035684688 0.007028825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004954741 0.011845021 0.003253411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001376210 0.006974625 0.000953636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005775794 -0.005239654 0.003823608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002048130 -0.003222146 0.002406828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006518334 0.003973049 -0.004447983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005590447 -0.000299904 -0.005474320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002910523 -0.007812707 -0.004537976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009223901 -0.000537720 -0.001236076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004010055 0.001852951 0.001768877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002672166 -0.004828950 0.003052969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003536462 0.004793983 -0.001851740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004654705 0.000801569 0.004292205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005826236 -0.004955415 -0.002396711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000452694 -0.007378424 -0.000980978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009593029 -0.002829400 -0.002565168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006241187 0.000679592 0.001988057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000938544 0.005953362 0.001123913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004951006 0.002685752 0.001881340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006521187 -0.002014351 -0.005217883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000743497 -0.006632554 -0.000561607</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.088059020</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016894706</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">-1156.93437074009</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.93443535204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064611955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.93443535065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000001397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.93443560703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000256389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.93443577322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000166184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.93443578411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.93443578491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.93443578505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.93443578507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-1156.93443579</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">1.151498539018e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.879535868254e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.478522357344e+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">IVT=      281472 IEndB=      281472 NGot=   402653184 MDV=   402475083</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402475083 LenY=   402388206</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"/>
                  </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="294">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294</array>
                     <array dataType="xsd:string" dictRef="x:label" size="294">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 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 V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="294">-18.859837 -18.750600 -14.074314 -14.070377 -14.048110 -14.035284 -14.003989 -10.044174 -10.018410 -10.010357 -10.000473 -9.974924 -9.966156 -9.956586 -9.931380 -9.924551 -9.923859 -9.920723 -9.919984 -9.916466 -9.914193 -9.910222 -9.905271 -9.904058 -9.903279 -9.898813 -1.074900 -0.970055 -0.914946 -0.912586 -0.909705 -0.848818 -0.791854 -0.786003 -0.772063 -0.719315 -0.709070 -0.707004 -0.689589 -0.682891 -0.663054 -0.629704 -0.611576 -0.601447 -0.587664 -0.573277 -0.555134 -0.552750 -0.534312 -0.514181 -0.501422 -0.493462 -0.481096 -0.464524 -0.458579 -0.444719 -0.440614 -0.433239 -0.415913 -0.415502 -0.411951 -0.398799 -0.395111 -0.387624 -0.387448 -0.384262 -0.381298 -0.378172 -0.369948 -0.366329 -0.363263 -0.356854 -0.347016 -0.339532 -0.329772 -0.323795 -0.320706 -0.315853 -0.309217 -0.308331 -0.306240 -0.274411 -0.264323 -0.252044 -0.241121 -0.239852 -0.226167 -0.224717 -0.223612 -0.211111 -0.195864 -0.084563 -0.074638 -0.067543 -0.044408 -0.038831 -0.019625 -0.001876 0.013677 0.023307 0.040417 0.070042 0.083341 0.090761 0.092601 0.095280 0.096414 0.097175 0.113583 0.115973 0.121185 0.123260 0.129510 0.131820 0.136216 0.137888 0.141432 0.149511 0.152625 0.154682 0.158877 0.164754 0.169185 0.174131 0.181415 0.185538 0.190009 0.194575 0.201178 0.204284 0.210742 0.224299 0.232788 0.235382 0.242518 0.242903 0.244528 0.250146 0.255441 0.256489 0.264441 0.272759 0.276101 0.278729 0.280107 0.287529 0.292968 0.298366 0.303083 0.306156 0.312175 0.315618 0.317963 0.332567 0.338394 0.340119 0.345796 0.349297 0.352193 0.354516 0.355088 0.359341 0.364685 0.368664 0.369598 0.372977 0.379558 0.387666 0.390447 0.396742 0.401205 0.403671 0.408356 0.409324 0.411510 0.416510 0.424455 0.428823 0.434274 0.443819 0.449305 0.450723 0.462409 0.469989 0.480897 0.483320 0.489616 0.494505 0.505622 0.522838 0.528833 0.539953 0.544113 0.547982 0.570522 0.583976 0.591952 0.599060 0.609218 0.610077 0.616418 0.621375 0.633727 0.637413 0.643916 0.645475 0.671746 0.680423 0.685036 0.693003 0.707204 0.719471 0.736485 0.742771 0.781952 0.791404 0.794416 0.805508 0.813997 0.819262 0.833197 0.854884 0.863274 0.869124 0.886796 0.894366 0.900091 0.908112 0.930242 0.948539 0.956164 0.962655 0.980134 0.985252 0.991630 1.012247 1.021208 1.025077 1.032646 1.038244 1.051341 1.066060 1.081664 1.101340 1.117674 1.122688 1.130289 1.151074 1.166521 1.177293 1.187146 1.204759 1.217652 1.242972 1.265695 1.291492 1.301254 1.306421 1.334101 1.380253 1.426132 1.437380 1.470067 1.487687 1.516207 1.543790 1.679398 1.735703 22.285750 22.314312 22.403928 22.433660 22.437264 22.495934 22.544426 22.562086 22.565513 22.582100 22.604840 22.624362 22.637135 22.648646 22.667864 22.684858 22.690749 22.767309 22.778324 31.451014 31.474279 31.483334 31.521178 31.549162 41.469447 41.560549</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="294">29.115026 29.117308 22.045032 22.044958 22.046814 22.047341 22.044978 15.954853 15.955584 15.953577 15.957519 15.956362 15.956775 15.953943 15.951787 15.956560 15.955915 15.954254 15.955863 15.954157 15.953851 15.955567 15.954364 15.955064 15.954096 15.956053 2.283830 2.306076 2.097764 2.228087 2.108750 1.969742 1.745881 1.624027 1.851417 1.626208 1.658462 1.575425 1.658734 1.751512 1.598455 1.475533 1.818627 1.720593 1.680329 1.585335 1.670499 1.607279 1.710863 1.324528 1.672286 1.657794 1.367765 1.389760 1.507691 1.375254 1.414233 1.349350 1.369850 1.510277 1.631832 1.427077 1.399003 1.294897 1.446462 1.534755 0.991786 1.154251 1.325347 1.766752 1.308589 1.487083 1.167026 1.306112 1.522837 1.466747 1.437988 1.379255 1.734534 1.418087 1.401202 1.901455 1.605623 1.427605 1.479179 2.086165 1.739707 1.973256 1.771013 1.657757 1.606069 1.752863 1.609527 2.048625 1.622500 1.567899 1.795445 2.072349 1.875635 1.816822 2.314541 1.939496 1.553914 1.445535 1.719788 1.457959 1.454567 1.661495 1.479089 1.854105 1.595993 1.417113 1.205254 1.421117 1.161276 1.434882 1.267512 1.352411 1.517331 1.477073 1.236838 1.530604 1.038283 1.597950 1.552606 1.747570 1.593185 1.343928 1.663158 1.551184 1.292809 1.531761 1.348215 1.843124 1.453519 1.438704 1.304274 1.294473 1.602566 1.496307 1.750159 1.358837 1.612082 1.504784 1.612458 1.544262 1.513718 1.495851 1.639557 1.879283 1.730938 1.818702 1.368941 1.735484 1.546380 2.033757 1.972832 1.883898 1.980747 1.672926 1.936824 1.641131 1.770128 1.966700 1.916414 1.978662 1.718805 1.870979 1.760113 1.903874 1.817612 1.948248 1.959239 1.891556 1.836338 2.358317 2.318957 2.498327 2.437967 1.693196 2.084206 1.696672 2.301884 1.767364 2.065298 2.021514 1.796220 2.959347 2.828009 2.714839 1.667413 2.488007 2.067904 2.349892 2.181184 2.200164 2.049640 2.120482 2.291475 2.417623 2.870249 3.127378 2.110344 2.087686 2.378592 2.362243 2.485346 2.187208 2.352017 2.405703 2.339796 2.445788 2.450934 2.480191 2.623803 2.507625 2.466588 2.604322 2.576088 2.528898 2.657661 2.616687 2.718039 2.905597 2.601929 2.741690 2.771975 2.858199 2.787502 2.861279 2.836359 2.839599 2.799816 2.889574 2.761127 2.854357 2.895278 2.889344 2.919307 2.843058 2.800186 2.562505 2.819008 2.802596 2.773521 2.750312 2.680773 2.951648 2.628028 2.955890 2.780457 2.628348 2.720904 3.050597 2.581620 2.937876 3.027560 3.520606 2.977923 2.935620 3.809239 3.837310 3.215746 3.001098 3.873041 3.901262 5.318649 5.236356 57.409691 57.409384 57.400130 57.410650 57.405166 57.408500 57.412404 57.407832 57.402359 57.394635 57.399552 57.396313 57.388235 57.389226 57.398244 57.395898 57.395189 57.381942 57.382643 80.088770 80.072043 80.073452 80.050059 80.067299 105.844706 105.843017</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.151498539018D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT16065.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-31T23:10:37.000+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="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">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 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="43">-0.212184 -0.217016 -0.168490 -0.023623 -0.436546 -0.020851 -0.137357 -0.509767 0.109821 0.135501 0.164960 0.061425 0.157465 -0.325182 -0.789036 -0.365943 -0.243235 -0.212077 0.094867 0.555079 0.514280 -0.648496 -0.385760 -0.438932 -0.223571 -0.814660 0.268916 0.293645 0.274585 0.231385 0.242766 0.283389 0.260887 0.237909 0.237792 0.320149 0.236967 0.320112 0.241539 0.236244 0.229884 0.240608 0.222554</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="86">-14.03528 -14.00399 -10.04417 -10.01841 -10.01036 -10.00047 -9.97492 -9.96616 -9.95659 -9.93138 -9.92455 -9.92386 -9.92072 -9.91998 -9.91647 -9.91419 -9.91022 -9.90527 -9.90406 -9.90328 -9.89881 -1.07490 -0.97005 -0.91495 -0.91259 -0.90970 -0.84882 -0.79185 -0.78600 -0.77206 -0.71931 -0.70907 -0.70700 -0.68959 -0.68289 -0.66305 -0.62970 -0.61158 -0.60145 -0.58766 -0.57328 -0.55513 -0.55275 -0.53431 -0.51418 -0.50142 -0.49346 -0.48110 -0.46452 -0.45858 -0.44472 -0.44061 -0.43324 -0.41591 -0.41550 -0.41195 -0.39880 -0.39511 -0.38762 -0.38745 -0.38426 -0.38130 -0.37817 -0.36995 -0.36633 -0.36326 -0.35685 -0.34702 -0.33953 -0.32977 -0.32379 -0.32071 -0.31585 -0.30922 -0.30833 -0.30624 -0.27441 -0.26432 -0.25204 -0.24112 -0.23985 -0.22617 -0.22472 -0.22361 -0.21111 -0.19586</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="203">-0.08456 -0.07464 -0.06754 -0.04441 -0.03883 -0.01963 -0.00188 0.01368 0.02331 0.04042 0.07004 0.08334 0.09076 0.09260 0.09528 0.09641 0.09718 0.11358 0.11597 0.12119 0.12326 0.12951 0.13182 0.13622 0.13789 0.14143 0.14951 0.15263 0.15468 0.15888 0.16475 0.16918 0.17413 0.18141 0.18554 0.19001 0.19458 0.20118 0.20428 0.21074 0.22430 0.23279 0.23538 0.24252 0.24290 0.24453 0.25015 0.25544 0.25649 0.26444 0.27276 0.27610 0.27873 0.28011 0.28753 0.29297 0.29837 0.30308 0.30616 0.31218 0.31562 0.31796 0.33257 0.33839 0.34012 0.34580 0.34930 0.35219 0.35452 0.35509 0.35934 0.36468 0.36866 0.36960 0.37298 0.37956 0.38767 0.39045 0.39674 0.40121 0.40367 0.40836 0.40932 0.41151 0.41651 0.42445 0.42882 0.43427 0.44382 0.44931 0.45072 0.46241 0.46999 0.48090 0.48332 0.48962 0.49450 0.50562 0.52284 0.52883 0.53995 0.54411 0.54798 0.57052 0.58398 0.59195 0.59906 0.60922 0.61008 0.61642 0.62137 0.63373 0.63741 0.64392 0.64548 0.67175 0.68042 0.68504 0.69300 0.70720 0.71947 0.73648 0.74277 0.78195 0.79140 0.79442 0.80551 0.81400 0.81926 0.83320 0.85488 0.86327 0.86912 0.88680 0.89437 0.90009 0.90811 0.93024 0.94854 0.95616 0.96265 0.98013 0.98525 0.99163 1.01225 1.02121 1.02508 1.03265 1.03824 1.05134 1.06606 1.08166 1.10134 1.11767 1.12269 1.13029 1.15107 1.16652 1.17729 1.18715 1.20476 1.21765 1.24297 1.26570 1.29149 1.30125 1.30642 1.33410 1.38025 1.42613 1.43738 1.47007 1.48769 1.51621 1.54379 1.67940 1.73570 22.28575 22.31431 22.40393 22.43366 22.43726 22.49593 22.54443 22.56209 22.56551 22.58210 22.60484 22.62436 22.63713 22.64865 22.66786 22.68486 22.69075 22.76731 22.77832 31.45101 31.47428 31.48333 31.52118 31.54916 41.46945 41.56055</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="294">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">330.23559999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H17N5O2/c1-12-6-5-7-14(10-12)21-19-23-22-17(26-19)11-24-13(2)20-16-9-4-3-8-15(16)18(24)25/h3-10,21H,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,15,17,18,25,24,23,14,16,22,8,21,10,20,9,12,13,11,19,4,5,6,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.2,23.2,25.1/rA:43OO1NN2NN2N2CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3;;s3s4;s2s3s9;s4s9;s1s6s8;s9;s10;s12;s14;s16s17;s1s5s7;s5;;s20s21;s20;s21;s23s24;s21;s8;s8;s14;s15;s15;s15;s16;s17;s18;s5;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000064103</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">123</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H17N5O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.73315"
                        y3="-1.33645"
                        z3="-0.55855"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.28425"
                        y3="-1.06438"
                        z3="-2.22449"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.38659"
                        y3="-1.55622"
                        z3="0.07306"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.77423"
                        y3="-0.32023"
                        z3="1.60177"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.89108"
                        y3="-0.41236"
                        z3="-0.40486"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.7053"
                        y3="-2.68108"
                        z3="1.28494"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.99709"
                        y3="-2.03617"
                        z3="1.23544"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.38878"
                        y3="-2.63765"
                        z3="-0.16556"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.70052"
                        y3="0.31005"
                        z3="-0.80106"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.92402"
                        y3="-1.30765"
                        z3="1.35869"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.7588"
                        y3="-0.78295"
                        z3="-1.08269"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.16642"
                        y3="0.51188"
                        z3="0.53735"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.00057"
                        y3="-2.26251"
                        z3="0.24217"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.13502"
                        y3="1.16402"
                        z3="-1.84889"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.5323"
                        y3="-2.22591"
                        z3="2.49166"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.06527"
                        y3="1.58217"
                        z3="0.80378"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.02287"
                        y3="2.21551"
                        z3="-1.57071"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.48583"
                        y3="2.42296"
                        z3="-0.23939"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.96446"
                        y3="-1.25467"
                        z3="0.13949"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.20042"
                        y3="-0.13451"
                        z3="0.08557"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.2976"
                        y3="1.11785"
                        z3="-0.2381"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.98958"
                        y3="0.78514"
                        z3="-0.65426"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.71395"
                        y3="-0.74111"
                        z3="1.25842"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.81119"
                        y3="0.50609"
                        z3="0.93665"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.02311"
                        y3="-0.40766"
                        z3="1.66813"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-7.13072"
                        y3="2.12073"
                        z3="-1.01772"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.67525"
                        y3="-3.54504"
                        z3="0.38587"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.41607"
                        y3="-2.8388"
                        z3="-1.25125"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.75931"
                        y3="0.9779"
                        z3="-2.86028"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.92485"
                        y3="-3.24903"
                        z3="2.33281"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.43843"
                        y3="-2.30957"
                        z3="2.61765"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.9777"
                        y3="-1.82491"
                        z3="3.41275"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.41019"
                        y3="1.71983"
                        z3="1.8328"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.36092"
                        y3="2.87728"
                        z3="-2.37496"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.17809"
                        y3="3.24553"
                        z3="-0.02843"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.59915"
                        y3="0.06543"
                        z3="-1.25983"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.58016"
                        y3="1.24729"
                        z3="-1.56293"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.10208"
                        y3="-1.45013"
                        z3="1.82185"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.82631"
                        y3="0.74806"
                        z3="1.27248"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.42998"
                        y3="-0.87421"
                        z3="2.57214"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-8.16616"
                        y3="1.76061"
                        z3="-1.15594"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.19089"
                        y3="3.08773"
                        z3="-0.4824"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.70418"
                        y3="2.31961"
                        z3="-2.01607"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a36" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
               </bondArray>
               <formula concise="C 19 H 17 N 5 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">330.23559999999975</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/C19H17N5O2/c1-12-6-5-7-14(10-12)21-19-23-22-17(26-19)11-24-13(2)20-16-9-4-3-8-15(16)18(24)25/h3-10,21H,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,15,17,18,25,24,23,14,16,22,8,21,10,20,9,12,13,11,19,4,5,6,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.2,23.2,25.1/rA:43OO1NN2NN2N2CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3;;s3s4;s2s3s9;s4s9;s1s6s8;s9;s10;s12;s14;s16s17;s1s5s7;s5;;s20s21;s20;s21;s23s24;s21;s8;s8;s14;s15;s15;s15;s16;s17;s18;s5;s22;s23;s24;s25;s26;s26;s26;/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-11718.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=000064103-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">000064103</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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 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="43">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 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="43">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 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="43">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 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">0.000150 0.000047 0.164132 0.026384</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.457237e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2092.5805166697</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">294</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">692</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">294</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">91</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">91</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.733153"
                                 y3="-1.336447"
                                 z3="-0.558547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.284255"
                                 y3="-1.064379"
                                 z3="-2.224485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.38659"
                                 y3="-1.556219"
                                 z3="0.073061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.774229"
                                 y3="-0.320226"
                                 z3="1.601767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.891077"
                                 y3="-0.41236"
                                 z3="-0.404864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.705299"
                                 y3="-2.681081"
                                 z3="1.284939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.997092"
                                 y3="-2.036165"
                                 z3="1.235439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.388783"
                                 y3="-2.637653"
                                 z3="-0.165555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.700518"
                                 y3="0.31005"
                                 z3="-0.801064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.924018"
                                 y3="-1.307645"
                                 z3="1.358686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.758802"
                                 y3="-0.782951"
                                 z3="-1.082685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.166416"
                                 y3="0.511878"
                                 z3="0.537347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.000569"
                                 y3="-2.262506"
                                 z3="0.242173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.135016"
                                 y3="1.164022"
                                 z3="-1.848891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.532295"
                                 y3="-2.225906"
                                 z3="2.491659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.065272"
                                 y3="1.582169"
                                 z3="0.803782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.022865"
                                 y3="2.215507"
                                 z3="-1.570705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.485827"
                                 y3="2.42296"
                                 z3="-0.239389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.964457"
                                 y3="-1.25467"
                                 z3="0.139485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.200418"
                                 y3="-0.134514"
                                 z3="0.08557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.297599"
                                 y3="1.117854"
                                 z3="-0.238096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.989583"
                                 y3="0.785142"
                                 z3="-0.654259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.713953"
                                 y3="-0.741106"
                                 z3="1.258418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.811186"
                                 y3="0.506088"
                                 z3="0.936646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.023107"
                                 y3="-0.407658"
                                 z3="1.668133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.130717"
                                 y3="2.120729"
                                 z3="-1.017723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.67525"
                                 y3="-3.545042"
                                 z3="0.385874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.416069"
                                 y3="-2.838802"
                                 z3="-1.251253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.759305"
                                 y3="0.977903"
                                 z3="-2.860282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.92485"
                                 y3="-3.249034"
                                 z3="2.332814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.438429"
                                 y3="-2.309567"
                                 z3="2.617653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.977696"
                                 y3="-1.824908"
                                 z3="3.412746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.410193"
                                 y3="1.719832"
                                 z3="1.832803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.36092"
                                 y3="2.877281"
                                 z3="-2.374964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.178088"
                                 y3="3.245526"
                                 z3="-0.028432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.599152"
                                 y3="0.065433"
                                 z3="-1.259832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.58016"
                                 y3="1.247294"
                                 z3="-1.562927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.102084"
                                 y3="-1.450126"
                                 z3="1.821847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.826313"
                                 y3="0.748056"
                                 z3="1.272479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.429982"
                                 y3="-0.87421"
                                 z3="2.572142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-8.166157"
                                 y3="1.760605"
                                 z3="-1.155938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.19089"
                                 y3="3.087735"
                                 z3="-0.482402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.704179"
                                 y3="2.319611"
                                 z3="-2.01607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a36" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 17 N 5 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">330.23559999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H17N5O2/c1-12-6-5-7-14(10-12)21-19-23-22-17(26-19)11-24-13(2)20-16-9-4-3-8-15(16)18(24)25/h3-10,21H,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,15,17,18,25,24,23,14,16,22,8,21,10,20,9,12,13,11,19,4,5,6,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.2,23.2,25.1/rA:43OO1NN2NN2N2CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3;;s3s4;s2s3s9;s4s9;s1s6s8;s9;s10;s12;s14;s16s17;s1s5s7;s5;;s20s21;s20;s21;s23s24;s21;s8;s8;s14;s15;s15;s15;s16;s17;s18;s5;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 3.457473 0.000000 3.190615 2.351828 0.000000 5.100603 4.173007 2.406276 0.000000 2.352486 5.524510 5.421309 6.961419 0.000000 2.281942 4.885408 3.506243 5.073479 3.574934 0.000000 2.303374 5.589756 4.560498 6.032146 2.475186 1.444679 0.000000 2.519959 2.741579 1.490656 3.766198 4.829741 2.547744 3.713317 0.000000 4.735737 2.433307 2.444067 2.485212 6.642889 5.719222 6.489594 3.799598 0.000000 4.129348 3.647957 1.415433 1.325497 6.142229 3.881199 4.976269 2.539523 2.807919 0.000000 3.574189 1.268110 1.439526 2.907144 5.702448 4.605273 5.437166 2.481532 1.469963 2.502577 0.000000 5.350053 3.695245 2.767737 1.406840 7.179846 5.872605 6.705870 4.257800 1.431482 2.351343 2.506484 0.000000 1.427265 3.568632 2.494100 4.456619 3.493324 1.326957 2.242422 1.494696 4.625582 3.271837 3.398850 5.013842 0.000000 5.622846 2.920986 3.761729 3.773619 7.344125 6.930682 7.573443 4.982785 1.419858 4.226607 2.504344 2.473946 5.762577 0.000000 4.556100 4.863402 2.513827 2.442524 6.410285 3.485021 4.704194 2.921976 4.317157 1.510059 3.861264 3.739672 3.386911 5.735913 0.000000 6.632947 4.889650 4.190319 2.433655 8.291107 7.190709 7.947053 5.680060 2.460970 3.639219 3.804255 1.422833 6.383428 2.841988 4.875073 0.000000 6.839048 4.322622 4.886495 4.248954 8.419938 8.058731 8.673578 6.223677 2.443709 5.039751 3.788785 2.842488 6.968686 1.404024 6.513976 2.457866 0.000000 7.273975 5.133440 5.053391 3.720819 8.845278 8.167304 8.834760 6.511607 2.822622 4.799388 4.292514 2.448755 7.230045 2.449513 6.147677 1.404280 1.424701 0.000000 1.417761 4.865811 4.361990 5.995329 1.365440 2.220854 1.346445 3.640043 5.951884 5.038496 4.901571 6.392698 2.210793 6.856186 5.166895 7.609602 7.986836 8.317165 0.000000 3.725783 6.946365 6.738700 8.119627 1.425517 4.487688 3.129396 6.129269 7.962948 7.331756 7.086327 8.403918 4.711811 8.654929 7.449336 9.450706 9.660993 10.023453 2.501435 0.000000 6.090102 9.075026 9.091899 10.338998 3.738149 6.930033 5.532947 8.555090 10.046483 9.668039 9.292190 10.510192 7.164106 10.556337 9.828495 11.419980 11.451358 11.855481 4.954549 2.464012 0.000000 4.756837 7.667793 7.772959 9.116792 2.428978 5.842113 4.526117 7.255199 8.704316 8.429519 7.917066 9.237257 5.915519 9.210266 8.691482 10.191234 10.155537 10.610786 3.733932 1.419822 1.412372 0.000000 4.416170 7.823684 7.244804 8.505543 2.489469 4.453483 3.009824 6.547364 8.726381 7.659610 7.831001 8.997270 5.057087 9.570221 7.498908 10.061687 10.561776 10.783796 3.012555 1.416773 2.864127 2.462466 0.000000 6.524801 9.756340 9.465621 10.638430 4.243872 6.896464 5.452323 8.850844 10.656171 9.911707 9.865292 10.984863 7.385622 11.314214 9.858118 11.925848 12.216943 12.500959 5.217903 2.819718 1.420580 2.434561 2.461182 0.000000 5.814152 9.197610 8.636345 9.797951 3.755922 5.796065 4.364408 7.954332 10.057879 8.997599 9.210308 10.293231 6.462081 10.864028 8.785165 11.298613 11.806124 12.004441 4.418918 2.429261 2.456876 2.807926 1.411715 1.411054 0.000000 7.286407 10.012137 10.261037 11.477710 4.976614 8.345396 6.979299 9.795421 10.983677 10.885714 10.307190 11.516591 8.464947 11.336793 11.161666 12.343017 12.166525 12.644142 6.278749 3.858760 1.519099 2.549579 4.383111 2.555137 3.851411 0.000000 3.401504 3.652198 2.135246 4.035288 5.593774 2.687333 4.060119 1.099769 4.513565 2.740754 3.310574 4.763135 2.114262 5.763671 2.628493 6.160778 6.943965 7.108340 4.307433 6.800394 9.257335 8.015758 7.031736 9.419904 8.411425 10.564852 0.000000 2.712207 2.202159 2.083444 4.477038 5.015526 3.310189 4.298550 1.104511 3.916203 3.380848 2.461274 4.689409 2.136838 4.875699 3.953605 6.089732 6.217481 6.728517 3.983915 6.375358 8.728247 7.383884 6.948089 9.146743 8.353120 9.884282 1.801703 0.000000 5.553051 2.598254 4.112253 4.647068 7.224229 7.106596 7.680862 5.094426 2.165609 4.870434 2.694710 3.453520 5.852655 1.094857 6.357139 3.936503 2.188894 3.455163 6.836990 8.559948 10.394073 9.024785 9.576784 11.241644 10.868390 11.103768 5.944564 4.758883 0.000000 5.039736 5.094316 2.874340 3.135888 7.026137 3.820811 5.186598 2.995853 4.805198 2.172077 4.216014 4.348522 3.727658 6.198889 1.107304 5.500897 7.035648 6.733970 5.717823 8.094429 10.522968 9.372056 8.111433 10.528087 9.411756 11.881704 2.332316 3.910274 6.747708 0.000000 3.968750 5.070721 2.818065 3.231944 5.610671 2.551415 3.713229 2.802918 4.864881 2.189936 4.215026 4.441862 2.777150 6.267968 1.104272 5.620474 7.132098 6.851345 4.339788 6.552778 8.930210 7.848692 6.493027 8.877491 7.758438 10.308916 2.561898 3.905000 6.797183 1.781342 0.000000 5.457120 5.730413 3.402219 2.485594 7.142264 4.338784 5.434502 3.998679 4.778777 2.118869 4.619793 3.891214 4.371191 6.161000 1.098901 4.772090 6.733681 6.137849 5.955190 8.090294 10.393247 9.318284 8.060845 10.362761 9.277215 11.720799 3.717147 5.021907 6.915023 1.788066 1.799003 0.000000 7.266367 5.829657 4.792846 2.625184 8.858018 7.554299 8.326598 6.257224 3.442053 3.946070 4.668390 2.164334 6.903126 3.935717 4.928005 1.093986 3.461153 2.189541 8.130218 9.942599 11.904763 10.733800 10.434772 12.314154 11.630721 12.867037 6.615308 6.800410 5.030004 5.578223 5.712001 4.580223 0.000000 7.628407 5.002519 5.873277 5.343784 9.099367 9.004959 9.556009 7.146598 3.438716 6.114919 4.673147 3.937452 7.874019 2.171370 7.597872 3.445163 1.095015 2.186936 8.778190 10.322031 11.982606 10.699102 11.304745 12.835477 12.519326 12.587910 7.902697 7.035494 2.531470 8.101194 8.198509 7.828660 4.364335 0.000000 8.309076 6.209659 6.119029 4.598986 9.786296 9.177725 9.814642 7.587361 3.918205 5.765799 5.388097 3.440895 8.280905 3.438150 7.041252 2.167417 2.184968 1.095602 9.304891 10.915633 12.657556 11.452599 11.669866 13.310039 12.848862 13.392840 8.158371 7.822478 4.360275 7.637955 7.766929 6.913285 2.526183 2.511888 0.000000 2.437011 5.104380 5.409619 6.996961 1.021996 4.195936 3.317464 4.940419 6.321088 6.264773 5.427597 7.014419 3.799193 6.848570 6.756898 8.080989 7.925566 8.483285 2.025734 2.100985 3.978699 2.568825 3.385923 4.770736 4.529930 4.981761 5.832186 4.955467 6.619971 7.376137 6.080919 7.517154 8.743628 8.515442 9.416437 0.000000 4.741725 7.273354 7.685815 9.070183 2.636013 6.209430 5.028339 7.257668 8.368303 8.448445 7.629737 9.025219 6.046500 8.720264 8.893245 9.937193 9.651714 10.220471 3.999992 2.184294 2.172908 1.098585 3.454218 3.431432 3.906496 2.750541 8.117541 7.262788 8.444074 9.577000 8.145669 9.555989 10.562264 10.106500 11.049322 2.326597 0.000000 4.126608 7.570134 6.721041 7.959988 2.738930 3.652625 2.262368 5.958994 8.417748 7.042793 7.480186 8.594620 4.470693 9.389244 6.713082 9.709361 10.402450 10.544075 2.727269 2.180633 3.957041 3.451837 1.092953 3.456818 2.191049 5.476019 6.310965 6.467022 9.466736 7.271517 5.662970 7.265997 10.026573 11.219987 11.452276 3.748662 4.354461 0.000000 7.616477 10.850680 10.538106 11.654280 5.340094 7.903669 6.460114 9.922145 11.720037 10.945454 10.951504 12.017560 8.448970 12.368887 10.845811 12.927041 13.241544 13.502004 6.297296 3.915967 2.180723 3.429392 3.450302 1.096273 2.178019 2.759187 10.464056 10.230171 12.302808 11.519051 9.848553 11.310504 13.283953 13.847041 14.284711 5.848229 4.338926 4.359322 0.000000 6.516804 9.948956 9.189259 10.265206 4.647550 6.139517 4.773618 8.469817 10.742813 9.442333 9.889380 10.878662 6.979119 11.632674 9.063993 11.887042 12.564921 12.679217 5.099361 3.420694 3.447214 3.903570 2.165258 2.173795 1.095651 4.727348 8.809534 8.946423 11.694577 9.654530 7.998388 9.492884 12.143534 13.325649 13.516606 5.499292 5.002141 2.512714 2.504119 0.000000 8.074537 10.878117 11.129790 12.430109 5.754334 9.019471 7.628336 10.565151 11.960268 11.778348 11.217387 12.510751 9.210622 12.335111 11.985579 13.376960 13.203381 13.698739 7.016487 4.567264 2.178778 3.360630 4.899529 2.790818 4.155647 1.104956 11.286291 10.629331 12.072036 12.660107 11.092987 12.566393 13.901493 13.627722 14.464910 5.820305 3.645340 5.974336 2.652915 4.884172 0.000000 7.828253 10.490628 10.658469 11.670124 5.544824 8.858082 7.495390 10.319460 11.244547 11.181249 10.692938 11.690309 8.992618 11.569102 11.472582 12.415092 12.293128 12.696462 6.823403 4.432652 2.176714 3.190176 4.881157 2.970315 4.266883 1.106928 11.106578 10.478297 11.402301 12.264105 10.639848 11.945978 12.884822 12.695433 13.377614 5.551825 3.372042 5.953358 2.992903 5.060260 1.779346 0.000000 7.151523 9.606600 10.100921 11.395373 4.959778 8.478805 7.190394 9.669276 10.666410 10.828118 10.002255 11.311838 8.429063 10.901903 11.238051 12.124989 11.735960 12.319234 6.315605 4.087596 2.184198 2.673755 4.904208 3.466821 4.634135 1.103714 10.506109 9.650523 10.582881 11.943232 10.450012 11.848535 12.725233 12.083311 13.067549 4.743887 2.422119 5.975903 3.813597 5.597085 1.785972 1.782986 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H17N5O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.543456"
                                 y3="-0.520072"
                                 z3="1.098544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.531809"
                                 y3="0.508091"
                                 z3="2.298437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.551748"
                                 y3="-1.082455"
                                 z3="0.566137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.881049"
                                 y3="-0.815927"
                                 z3="-1.421848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.707092"
                                 y3="0.234814"
                                 z3="0.566546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.58007"
                                 y3="-2.614023"
                                 z3="0.192296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.870315"
                                 y3="-2.01133"
                                 z3="-0.050859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.565066"
                                 y3="-1.876523"
                                 z3="1.352247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.893292"
                                 y3="0.946818"
                                 z3="0.329968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.041868"
                                 y3="-1.529209"
                                 z3="-0.68432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.964239"
                                 y3="0.163639"
                                 z3="1.157183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.310097"
                                 y3="0.434225"
                                 z3="-0.939938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.16237"
                                 y3="-1.736512"
                                 z3="0.8553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.363985"
                                 y3="2.206685"
                                 z3="0.785139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.610949"
                                 y3="-2.888374"
                                 z3="-1.18157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.196905"
                                 y3="1.206257"
                                 z3="-1.741179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.2394"
                                 y3="2.956739"
                                 z3="-0.016329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.653518"
                                 y3="2.452641"
                                 z3="-1.282884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.799356"
                                 y3="-0.782724"
                                 z3="0.495406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.033795"
                                 y3="0.247706"
                                 z3="0.045212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.120005"
                                 y3="1.526501"
                                 z3="-0.244209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.797221"
                                 y3="1.428691"
                                 z3="0.241044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.588418"
                                 y3="-0.861037"
                                 z3="-0.640592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.674739"
                                 y3="0.41234"
                                 z3="-0.929016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.912107"
                                 y3="-0.759304"
                                 z3="-1.120629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.926056"
                                 y3="2.800123"
                                 z3="-0.054915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.832922"
                                 y3="-2.942911"
                                 z3="1.328545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.631973"
                                 y3="-1.49982"
                                 z3="2.388377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.025444"
                                 y3="2.565475"
                                 z3="1.76257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.010729"
                                 y3="-3.696148"
                                 z3="-0.538298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.513382"
                                 y3="-3.005863"
                                 z3="-1.212567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.022038"
                                 y3="-3.017381"
                                 z3="-2.192483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.50412"
                                 y3="0.797292"
                                 z3="-2.708222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.605223"
                                 y3="3.929109"
                                 z3="0.329691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.336295"
                                 y3="3.042819"
                                 z3="-1.904051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.385221"
                                 y3="1.07513"
                                 z3="1.051051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.35596"
                                 y3="2.280771"
                                 z3="0.775963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.996143"
                                 y3="-1.768066"
                                 z3="-0.785696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.701765"
                                 y3="0.467731"
                                 z3="-1.308443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.350646"
                                 y3="-1.612856"
                                 z3="-1.649385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.955203"
                                 y3="2.577372"
                                 z3="0.279998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.007204"
                                 y3="3.363023"
                                 z3="-1.004572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.463999"
                                 y3="3.470512"
                                 z3="0.690248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a36" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 17 N 5 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">330.23559999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H17N5O2/c1-12-6-5-7-14(10-12)21-19-23-22-17(26-19)11-24-13(2)20-16-9-4-3-8-15(16)18(24)25/h3-10,21H,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,15,17,18,25,24,23,14,16,22,8,21,10,20,9,12,13,11,19,4,5,6,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.2,23.2,25.1/rA:43OO1NN2NN2N2CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3;;s3s4;s2s3s9;s4s9;s1s6s8;s9;s10;s12;s14;s16s17;s1s5s7;s5;;s20s21;s20;s21;s23s24;s21;s8;s8;s14;s15;s15;s15;s16;s17;s18;s5;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3864139 0.0827665 0.0754449</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= 18145 NPrTT= 94125 LenC2= 14043 LenP2D= 43135.</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= 294 RedAO= T EigKep= 6.91D-04 NBF= 294</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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= 269 269 269 269 269 MxSgAt= 43 MxSgA2= 43.</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">-1156.47384991533</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.14324202531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.330607890028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.74605532676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.602813301457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.79894288816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052887561400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.91339445267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.114451564511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.93093939404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017544941370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.93397429981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003034905770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.93437813631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000403836500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.93448479775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106661436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.93449443218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009634429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.93447291171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000021520469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.93447861169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005699978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.93447421439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004397295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.93447962849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005414101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.93447980224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000173747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.93447980704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.93447980729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.93447980737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.93447980734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</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">-1156.93447981</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">1.151498244721e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.879534968670e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.478521727472e+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=      281956 IEndB=      281956 NGot=   402653184 MDV=   402474599</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402474599 LenY=   402387722</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=    43.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     44 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=1111111111111111111111111111111111111111111</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= 402652456 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= 630000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 6.04D+02 1.31D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 1.78D+02 2.21D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 8.17D-01 7.46D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 4.84D-04 1.44D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">104 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 9.59D-08 2.02D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 1.15D-11 2.48D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 2.43D-15 3.17D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.62D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 639 with 132 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 262.69 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">340.627 -15.676 264.607 2.602 20.359 182.826</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">521.392 -48.515 541.914 17.804 80.040 403.523</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">PT6196.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-31T23:36:37.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="91">-18.85983 -18.75060 -14.07433 -14.07038 -14.04811 -14.03529 -14.00400 -10.04418 -10.01840 -10.01037 -10.00050 -9.97493 -9.96616 -9.95659 -9.93138 -9.92455 -9.92387 -9.92073 -9.91999 -9.91647 -9.91420 -9.91022 -9.90527 -9.90406 -9.90328 -9.89881 -1.07490 -0.97006 -0.91495 -0.91259 -0.90971 -0.84883 -0.79185 -0.78601 -0.77206 -0.71932 -0.70907 -0.70700 -0.68959 -0.68290 -0.66305 -0.62970 -0.61158 -0.60145 -0.58767 -0.57328 -0.55514 -0.55275 -0.53431 -0.51419 -0.50142 -0.49347 -0.48110 -0.46453 -0.45858 -0.44472 -0.44062 -0.43324 -0.41592 -0.41551 -0.41195 -0.39880 -0.39511 -0.38763 -0.38745 -0.38427 -0.38130 -0.37817 -0.36995 -0.36633 -0.36326 -0.35686 -0.34702 -0.33954 -0.32977 -0.32380 -0.32071 -0.31586 -0.30922 -0.30833 -0.30624 -0.27441 -0.26433 -0.25205 -0.24112 -0.23986 -0.22617 -0.22472 -0.22362 -0.21111 -0.19587</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="203">-0.08457 -0.07464 -0.06755 -0.04441 -0.03884 -0.01964 -0.00188 0.01367 0.02330 0.04042 0.07004 0.08334 0.09076 0.09259 0.09528 0.09642 0.09717 0.11356 0.11596 0.12117 0.12324 0.12951 0.13182 0.13622 0.13788 0.14143 0.14949 0.15262 0.15468 0.15887 0.16467 0.16918 0.17412 0.18139 0.18553 0.19000 0.19458 0.20118 0.20428 0.21074 0.22429 0.23265 0.23538 0.24250 0.24289 0.24452 0.25015 0.25543 0.25646 0.26443 0.27276 0.27608 0.27866 0.28008 0.28751 0.29295 0.29833 0.30308 0.30614 0.31210 0.31558 0.31796 0.33256 0.33837 0.34010 0.34580 0.34927 0.35219 0.35447 0.35507 0.35933 0.36466 0.36865 0.36958 0.37295 0.37953 0.38762 0.39042 0.39673 0.40121 0.40368 0.40834 0.40932 0.41147 0.41654 0.42445 0.42882 0.43426 0.44381 0.44931 0.45070 0.46242 0.46999 0.48093 0.48331 0.48960 0.49449 0.50561 0.52284 0.52888 0.53995 0.54409 0.54797 0.57053 0.58398 0.59191 0.59908 0.60923 0.61009 0.61642 0.62137 0.63373 0.63740 0.64391 0.64546 0.67179 0.68042 0.68505 0.69293 0.70717 0.71951 0.73649 0.74281 0.78194 0.79137 0.79436 0.80546 0.81398 0.81924 0.83319 0.85489 0.86326 0.86913 0.88678 0.89435 0.90011 0.90811 0.93021 0.94852 0.95614 0.96262 0.98009 0.98525 0.99161 1.01226 1.02120 1.02504 1.03257 1.03824 1.05130 1.06606 1.08164 1.10134 1.11766 1.12266 1.13026 1.15111 1.16651 1.17726 1.18712 1.20477 1.21766 1.24295 1.26570 1.29146 1.30124 1.30645 1.33406 1.38025 1.42613 1.43739 1.47006 1.48770 1.51617 1.54370 1.67941 1.73571 22.28575 22.31431 22.40392 22.43365 22.43725 22.49593 22.54442 22.56208 22.56551 22.58209 22.60483 22.62436 22.63713 22.64864 22.66786 22.68485 22.69075 22.76730 22.77832 31.45101 31.47427 31.48332 31.52117 31.54915 41.46945 41.56055</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="43">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="43">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 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="43">-0.252960 -0.263419 -0.218311 -0.048283 -0.432051 -0.122139 -0.171859 -0.489160 0.150743 0.161879 0.176254 0.049485 0.249741 -0.322194 -0.780614 -0.349096 -0.244092 -0.204129 0.176756 0.510804 0.497230 -0.656735 -0.371503 -0.395382 -0.220265 -0.808728 0.265948 0.288653 0.270183 0.228653 0.282546 0.271662 0.262065 0.234290 0.234372 0.340930 0.227951 0.320408 0.232695 0.227537 0.230105 0.237071 0.222957</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">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 C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.252960 -0.263419 -0.218311 -0.048283 -0.091122 -0.122139 -0.171859 0.065442 0.150743 0.161879 0.176254 0.049485 0.249741 -0.052011 0.002247 -0.087030 -0.009802 0.030244 0.176756 0.510804 0.497230 -0.428784 -0.051095 -0.162687 0.007271 -0.118594</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">2.49679282e-01 1.10573942e+00 3.49304009e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.40627266e+02 -1.56764852e+01 2.64607400e+02 2.60218100e+00 2.03587256e+01 1.82825606e+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">-2.9887 -0.0003 0.0005 0.0006 3.0076 10.5088 15.7056 16.1237 21.2388</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="123">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="123">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="123">13.7571 16.0965 21.0766 32.7495 44.8353 62.5276 84.3735 87.8787 109.8822 160.6855 167.4034 193.8592 214.2209 215.1429 236.7654 241.6813 259.1483 301.7167 305.8719 328.9712 331.6020 364.3275 384.8801 397.3251 437.2121 441.2686 448.3553 483.6406 512.6604 523.4626 536.2964 543.7200 590.4248 594.9069 609.9105 628.3441 633.0952 650.1232 665.2010 683.7221 695.4544 701.7900 745.9117 754.7107 767.7252 784.6133 798.2912 803.5639 843.7562 849.8220 867.7853 869.4841 890.6617 897.3402 921.3739 927.5742 952.8985 980.3217 983.9848 986.2935 996.7013 1003.2869 1007.2752 1016.5944 1026.6489 1047.6341 1049.5942 1059.5351 1097.0197 1101.8809 1108.3772 1149.9964 1165.7753 1185.6060 1190.1628 1201.3345 1224.5249 1243.5489 1274.0972 1283.1295 1294.6989 1315.0178 1323.7989 1375.2450 1385.6320 1393.8795 1398.0291 1406.0664 1424.6023 1435.1109 1452.6699 1458.9189 1465.1479 1470.2446 1473.1993 1477.1130 1489.5312 1507.0411 1522.2190 1560.6096 1564.0341 1598.5854 1611.0128 1617.6033 1620.1436 1624.6682 2978.0941 2983.9767 3031.2127 3059.1130 3065.4337 3085.1795 3104.2315 3116.3689 3127.1339 3135.7014 3135.7553 3149.9464 3150.2671 3165.4045 3169.7215 3174.9775 3549.3311</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="123">1.7768 2.5575 2.4105 5.4565 6.1290 6.8828 5.4328 7.8921 4.0511 4.3334 6.7542 4.7666 2.6621 1.2628 4.3280 5.3803 3.8147 4.3915 6.3068 6.7474 4.0776 6.0526 3.1262 2.2197 3.6003 2.7910 5.6873 5.7301 5.0300 3.6367 1.7338 7.9335 2.2789 4.3945 6.0164 5.6790 4.8017 5.7330 9.2499 4.8292 5.7445 2.1715 5.9282 7.1503 6.2516 1.4705 3.9790 1.3609 3.6842 4.6744 10.9540 1.4693 10.2146 1.5088 1.3674 3.5197 3.6539 1.3753 3.9437 4.6477 1.3176 1.3330 2.0695 2.2575 2.1030 1.5576 1.6462 2.4234 2.7700 1.9856 2.0693 3.0672 1.2308 1.5775 1.1366 2.4404 2.3280 3.6858 2.7686 2.7807 1.8986 1.5740 1.4011 1.6725 6.5462 9.1062 1.2476 1.2296 2.1006 1.1183 2.3513 2.6136 1.2473 1.1178 1.3429 1.0549 1.8055 4.5585 2.2238 6.1728 6.9884 6.1354 9.2910 8.3551 7.2309 5.8875 1.0377 1.0412 1.0635 1.0965 1.0955 1.0995 1.0915 1.0985 1.0874 1.0964 1.0874 1.0942 1.0901 1.0956 1.0976 1.0998 1.0761</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="123">0.0002 0.0004 0.0006 0.0034 0.0073 0.0159 0.0228 0.0359 0.0288 0.0659 0.1115 0.1055 0.0720 0.0344 0.1429 0.1852 0.1509 0.2355 0.3476 0.4302 0.2642 0.4733 0.2729 0.2065 0.4055 0.3202 0.6736 0.7897 0.7789 0.5871 0.2938 1.3819 0.4681 0.9163 1.3186 1.3210 1.1339 1.4277 2.4115 1.3301 1.6370 0.6301 1.9433 2.3996 2.1710 0.5334 1.4940 0.5178 1.5454 1.9890 4.8601 0.6545 4.7742 0.7158 0.6839 1.7842 1.9548 0.7787 2.2497 2.6638 0.7712 0.7906 1.2371 1.3746 1.3060 1.0072 1.0685 1.6029 1.9641 1.4204 1.4978 2.3899 0.9855 1.3065 0.9486 2.0751 2.0567 3.3582 2.6480 2.6974 1.8751 1.6037 1.4466 1.8636 7.4052 10.4241 1.4367 1.4322 2.5118 1.3570 2.9234 3.2775 1.5775 1.4236 1.7171 1.3561 2.3602 6.0999 3.0360 8.8577 10.0721 9.2377 14.2073 12.8810 11.1828 9.1562 5.4227 5.4621 5.7576 6.0456 6.0650 6.1660 6.1970 6.2858 6.2652 6.3518 6.2996 6.3968 6.3739 6.4681 6.4976 6.5317 7.9869</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="123">0.5440 0.2707 2.0664 0.5920 0.8116 3.7952 1.4289 4.2071 5.5683 0.4571 0.6905 1.3012 3.1557 0.6027 0.4554 2.2834 4.8532 2.4038 0.8057 3.2805 0.7141 3.9052 6.9244 7.0098 2.1492 8.9522 0.1963 7.6667 1.1618 1.9439 40.7293 1.3422 38.4358 5.2692 2.0190 1.9277 7.5746 23.4382 9.6688 13.2890 24.9036 20.2709 9.6704 3.4832 10.1695 90.6680 1.1331 57.6275 6.0560 3.6948 21.9141 15.9594 16.0811 0.7710 8.0271 26.0194 28.0042 2.4911 5.5063 43.0219 2.7794 0.0006 1.2133 15.6139 2.9614 15.6840 8.1852 6.9198 14.5747 5.5602 7.2775 43.2401 8.2410 10.4608 0.2791 38.9788 5.0987 2.4024 16.8352 5.1439 13.3867 94.7834 0.4657 68.8399 5.1669 24.8721 14.8106 40.0882 6.6119 73.1091 7.6404 28.7365 36.1352 9.7516 15.7538 11.0418 61.3950 57.8614 22.3481 262.8371 2.4595 378.5388 390.5124 503.1453 26.8697 193.1075 35.2854 10.1408 26.9345 20.5604 6.2704 16.0297 19.6762 6.1510 8.5822 5.3398 2.5489 18.7196 6.9399 11.5228 13.6933 22.2199 43.1583</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="43">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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        z3="1.358686"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.758802"
                        y3="-0.782951"
                        z3="-1.082685"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.166416"
                        y3="0.511878"
                        z3="0.537347"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.000569"
                        y3="-2.262506"
                        z3="0.242173"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.135016"
                        y3="1.164022"
                        z3="-1.848891"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.532295"
                        y3="-2.225906"
                        z3="2.491659"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.065272"
                        y3="1.582169"
                        z3="0.803782"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.022865"
                        y3="2.215507"
                        z3="-1.570705"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.485827"
                        y3="2.42296"
                        z3="-0.239389"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.964457"
                        y3="-1.25467"
                        z3="0.139485"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.200418"
                        y3="-0.134514"
                        z3="0.08557"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.297599"
                        y3="1.117854"
                        z3="-0.238096"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.989583"
                        y3="0.785142"
                        z3="-0.654259"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.713953"
                        y3="-0.741106"
                        z3="1.258418"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.811186"
                        y3="0.506088"
                        z3="0.936646"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.023107"
                        y3="-0.407658"
                        z3="1.668133"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-7.130717"
                        y3="2.120729"
                        z3="-1.017723"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.67525"
                        y3="-3.545042"
                        z3="0.385874"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.416069"
                        y3="-2.838802"
                        z3="-1.251253"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.759305"
                        y3="0.977903"
                        z3="-2.860282"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.92485"
                        y3="-3.249034"
                        z3="2.332814"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.438429"
                        y3="-2.309567"
                        z3="2.617653"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.977696"
                        y3="-1.824908"
                        z3="3.412746"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.410193"
                        y3="1.719832"
                        z3="1.832803"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.36092"
                        y3="2.877281"
                        z3="-2.374964"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.178088"
                        y3="3.245526"
                        z3="-0.028432"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.599152"
                        y3="0.065433"
                        z3="-1.259832"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.58016"
                        y3="1.247294"
                        z3="-1.562927"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.102084"
                        y3="-1.450126"
                        z3="1.821847"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.826313"
                        y3="0.748056"
                        z3="1.272479"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.429982"
                        y3="-0.87421"
                        z3="2.572142"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-8.166157"
                        y3="1.760605"
                        z3="-1.155938"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.19089"
                        y3="3.087735"
                        z3="-0.482402"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.704179"
                        y3="2.319611"
                        z3="-2.01607"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a36" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">330.23559999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H17N5O2/c1-12-6-5-7-14(10-12)21-19-23-22-17(26-19)11-24-13(2)20-16-9-4-3-8-15(16)18(24)25/h3-10,21H,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,15,17,18,25,24,23,14,16,22,8,21,10,20,9,12,13,11,19,4,5,6,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.2,23.2,25.1/rA:43OO1NN2NN2N2CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3;;s3s4;s2s3s9;s4s9;s1s6s8;s9;s10;s12;s14;s16s17;s1s5s7;s5;;s20s21;s20;s21;s23s24;s21;s8;s8;s14;s15;s15;s15;s16;s17;s18;s5;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
