<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000220274</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Dec-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.98184"
                        y3="-1.98168"
                        z3="-0.06244"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.79321"
                        y3="0.30477"
                        z3="0.02495"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.73495"
                        y3="1.72374"
                        z3="0.07758"/>
                  <atom elementType="N"
                        id="a4"
                        x3="8.13319"
                        y3="-0.24574"
                        z3="0.09762"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.33813"
                        y3="0.21098"
                        z3="0.02286"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.42322"
                        y3="1.58086"
                        z3="0.07438"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.02173"
                        y3="-0.71688"
                        z3="-0.01819"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.56774"
                        y3="-0.92184"
                        z3="-0.02326"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.56592"
                        y3="0.58781"
                        z3="0.03153"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.44671"
                        y3="0.04731"
                        z3="0.01944"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.34973"
                        y3="0.21206"
                        z3="-1.19961"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.34722"
                        y3="0.11965"
                        z3="1.24337"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.74267"
                        y3="0.13201"
                        z3="-1.19395"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.74001"
                        y3="0.03923"
                        z3="1.2344"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.92005"
                        y3="-0.03963"
                        z3="0.01864"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.88679"
                        y3="-1.83314"
                        z3="-0.06323"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.54974"
                        y3="2.78877"
                        z3="0.12385"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.97179"
                        y3="0.76867"
                        z3="0.03575"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.25886"
                        y3="-1.64599"
                        z3="-0.05867"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.6900"
                        y3="0.94308"
                        z3="-0.62537"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.56604"
                        y3="-1.10869"
                        z3="0.66289"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.79794"
                        y3="-0.34086"
                        z3="-0.00901"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.07987"
                        y3="0.8674"
                        z3="-0.63154"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.95425"
                        y3="-1.20391"
                        z3="0.6642"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.72253"
                        y3="-0.20857"
                        z3="0.02001"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.19708"
                        y3="0.2569"
                        z3="-2.1407"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.20125"
                        y3="0.09731"
                        z3="2.18434"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.28821"
                        y3="0.11958"
                        z3="-2.13759"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.28472"
                        y3="-0.02998"
                        z3="2.1763"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.45005"
                        y3="-2.83525"
                        z3="-0.10128"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.89892"
                        y3="2.85987"
                        z3="-0.76188"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.89878"
                        y3="2.78727"
                        z3="1.01256"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.15163"
                        y3="3.71498"
                        z3="0.16201"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.37309"
                        y3="1.78176"
                        z3="0.07442"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.1940"
                        y3="1.77765"
                        z3="-1.12202"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.97158"
                        y3="-1.87743"
                        z3="1.15939"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.93132"
                        y3="-2.50098"
                        z3="-0.09315"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.88184"
                        y3="-0.21432"
                        z3="-0.00623"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.66451"
                        y3="1.6403"
                        z3="-1.12223"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.44183"
                        y3="-2.03311"
                        z3="1.16932"/>
                  <atom elementType="H"
                        id="a41"
                        x3="8.55379"
                        y3="-1.14281"
                        z3="0.28936"/>
                  <atom elementType="H"
                        id="a42"
                        x3="8.64039"
                        y3="0.27605"
                        z3="-0.60142"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a41" order="S"/>
                  <bond atomRefs2="a4 a42" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
               </bondArray>
               <formula concise="C21H17N3O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">310.2441999999998</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/C21H17N3O/c1-14-23-20-5-3-2-4-19(20)21(25)24(14)18-12-8-16(9-13-18)15-6-10-17(22)11-7-15/h2-13H,22H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,19,22,16,18,20,21,13,14,23,24,11,12,6,15,10,25,5,7,9,8,4,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,25.1/rA:42O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s2s3;;s1s2s7;s3s7;;s5;s5;s10s11;s10s12;s10;s7;s6;s9;s16;s15;s15;s18s19;s20;s21;s4s23s24;s11;s12;s13;s14;s16;s17;s17;s17;s18;s20;s21;s19;s22;s23;s24;s4;s4;/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-11642.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=000220274.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000220274</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 14 14 14 12 12 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="42">15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 2 2 2 0 0 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="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 2 2 2 3 3 4 4 4 5 5 6 7 7 7 9 10 10 10 11 11 12 12 13 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">8 5 6 8 6 9 25 41 42 11 12 17 8 9 16 18 13 14 15 13 26 14 27 28 29 20 21 19 30 31 32 33 22 34 22 37 23 35 24 36 38 25 39 25 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.2116 1.4581 1.424 1.4515 1.3195 1.4082 1.4133 1.0092 1.009 1.4027 1.4027 1.4915 1.4684 1.4145 1.4129 1.4175 1.4054 1.4056 1.4759 1.3953 1.0893 1.3951 1.0894 1.0901 1.0903 1.4047 1.4054 1.3848 1.0938 1.1014 1.1016 1.1053 1.384 1.0904 1.413 1.0883 1.3919 1.0905 1.3915 1.0913 1.0913 1.4125 1.0863 1.4128 1.0865</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">5 5 6 6 25 25 41 2 2 11 2 2 3 8 8 9 1 1 2 3 3 7 13 13 14 5 5 13 5 5 14 10 10 11 10 10 12 10 10 20 7 7 19 6 6 6 31 31 32 9 9 22 16 16 22 15 15 23 15 15 24 18 18 19 20 20 25 21 21 25 4 4 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">6 8 8 9 41 42 42 11 12 12 3 17 17 9 16 16 2 7 7 7 18 18 14 15 15 13 26 26 14 27 27 11 28 28 12 29 29 20 21 21 19 30 30 31 32 33 32 33 33 22 34 34 22 37 37 23 35 35 24 36 36 19 38 38 25 39 39 25 40 40 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">119.9471 118.5613 121.4916 119.9468 116.7319 116.7486 112.4462 119.3774 119.3741 121.2485 122.476 117.8923 119.6317 120.652 119.7266 119.6213 118.8322 126.9433 114.2245 121.209 118.8325 119.9585 119.654 120.2098 120.1354 119.0771 120.4497 120.4644 119.0722 120.4579 120.4641 120.4698 119.7364 119.787 120.4759 119.7305 119.7937 120.4109 120.2248 119.3644 119.9834 118.714 121.3026 111.8183 111.8221 111.1556 107.4379 107.1845 107.1623 119.3172 118.9267 121.7562 120.1968 120.3944 119.4088 120.7497 119.662 119.5876 120.7333 119.6058 119.6583 120.9228 119.9891 119.0881 119.5819 120.0484 120.3633 119.5964 120.0253 120.3737 119.9664 119.949 119.9715</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="106">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 D106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">6 6 8 8 5 5 8 8 5 5 6 6 9 9 6 6 41 41 42 42 2 2 12 12 2 2 11 11 2 2 2 3 3 3 9 9 16 16 8 8 16 16 8 8 9 9 3 3 7 7 14 14 15 15 13 13 15 15 13 13 14 14 5 5 26 26 5 5 27 27 10 10 21 21 10 10 20 20 7 7 30 30 9 9 34 34 16 16 37 37 15 15 35 35 15 15 36 36 20 20 39 39 21 21 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">5 5 5 5 6 6 6 6 8 8 8 8 6 6 9 9 25 25 25 25 11 11 11 11 12 12 12 12 17 17 17 17 17 17 8 8 8 8 9 9 9 9 16 16 16 16 18 18 18 18 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 14 14 14 14 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="106">11 12 11 12 3 17 3 17 1 7 1 7 2 17 7 18 23 24 23 24 13 26 13 26 14 27 14 27 31 32 33 31 32 33 1 2 1 2 3 18 3 18 19 30 19 30 22 34 22 34 11 28 11 28 12 29 12 29 20 21 20 21 10 28 10 28 10 29 10 29 23 35 23 35 24 36 24 36 22 37 22 37 19 38 19 38 18 38 18 38 25 39 25 39 25 40 25 40 4 24 4 24 4 23 4 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="106">-90.1237 89.9573 89.9132 -90.0057 179.9497 -0.0462 -0.0884 179.9157 0.0616 -179.9437 -179.9008 0.0939 0.0274 -179.9768 0.0195 -179.9866 -160.5803 23.2858 -23.4774 160.3887 179.5301 -1.5475 -0.5525 178.37 -179.5744 1.3023 0.5082 -178.6151 60.3943 -60.1374 -179.8587 -119.6017 119.8666 0.1452 179.9457 -0.0485 -0.0464 179.9594 -0.0063 179.9998 179.9857 -0.0081 179.9987 -0.0016 0.0066 -179.9937 -179.9889 0.0052 0.0052 179.9992 0.1953 -178.859 179.8872 0.8329 -0.2405 179.7858 -179.9326 0.0937 55.8747 -124.0949 -124.4349 55.5955 0.1951 179.2488 -178.7272 0.3265 -0.1062 179.8675 179.017 -1.0093 -179.9407 0.3685 0.0292 -179.6616 179.7459 0.3278 -0.2241 -179.6422 -0.002 -179.9978 179.9983 0.0025 -0.0006 179.9983 -179.9945 0.0044 -0.001 -179.9999 179.9949 -0.004 -0.1421 -179.224 179.5489 0.467 0.5266 179.7499 179.9444 -0.8323 -175.688 0.445 3.3909 179.5239 175.4976 -0.6361 -3.723 -179.8567</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">234</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 17020 NPrTT= 88147 LenC2= 13403 LenP2D= 42161.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 284 RedAO= T EigKep= 6.35D-04 NBF= 284</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 13 out of a maximum of 234</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="120">0.00072 0.00587 0.00772 0.00954 0.01132 0.01153 0.01515 0.01608 0.01667 0.01721 0.01728 0.01745 0.01821 0.01847 0.01910 0.01951 0.02003 0.02019 0.02035 0.02042 0.02066 0.02071 0.02083 0.02085 0.02093 0.02096 0.02098 0.02106 0.02109 0.02115 0.02119 0.02140 0.02141 0.02170 0.02195 0.02360 0.04357 0.07224 0.07516 0.13905 0.15904 0.15989 0.15991 0.15994 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16034 0.16090 0.16116 0.16129 0.16161 0.21995 0.22005 0.22012 0.22438 0.22657 0.23004 0.23226 0.24046 0.24405 0.24845 0.24995 0.24997 0.25000 0.25012 0.25025 0.25040 0.25409 0.25794 0.28225 0.32968 0.33132 0.33515 0.33545 0.34378 0.34668 0.34710 0.34766 0.34781 0.34835 0.34865 0.34885 0.34904 0.35015 0.35175 0.35238 0.35391 0.36603 0.37007 0.37501 0.38915 0.40634 0.40932 0.40996 0.41327 0.41634 0.42314 0.42968 0.43314 0.43596 0.43630 0.44220 0.44691 0.45069 0.45509 0.45612 0.45796 0.46124 0.46633 0.46816 0.47150 0.47656 0.54466 0.60462 0.90885</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.88955664D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00054616 0.00000036</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000040 0.00000021</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="224">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 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 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 D106</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="224">2.38829 2.75517 2.67442 2.72625 2.50546 2.66032 2.63502 1.91932 1.91934 2.66699 2.66682 2.85345 2.78643 2.70489 2.68246 2.68893 2.69204 2.69222 2.80923 2.66134 2.07015 2.66109 2.06957 2.06965 2.06981 2.68983 2.68967 2.65379 2.06921 2.08735 2.08746 2.07705 2.65423 2.06764 2.69176 2.06950 2.65523 2.07160 2.65509 2.07105 2.07066 2.69439 2.07303 2.69460 2.07301 2.10598 2.04197 2.13524 2.06725 2.10981 2.10981 2.06351 2.09477 2.09430 2.09404 2.15116 2.05774 2.07427 2.09136 2.09266 2.09916 2.10839 2.18616 1.98864 2.13265 2.07095 2.07958 2.05238 2.11447 2.11632 2.09217 2.08817 2.10248 2.09184 2.08779 2.10355 2.11770 2.08655 2.07817 2.11813 2.08696 2.07778 2.11945 2.12077 2.04296 2.09383 2.06221 2.12715 1.94939 1.94811 1.88246 1.86367 1.90740 1.91262 2.09572 2.05982 2.12765 2.09331 2.09720 2.09267 2.12686 2.08614 2.06967 2.12643 2.08632 2.06974 2.10477 2.08974 2.08867 2.10380 2.09155 2.08779 2.10428 2.09078 2.08805 2.11059 2.11056 2.06203 -1.47802 1.67667 1.66556 -1.46294 3.13334 -0.01327 -0.01035 3.12623 0.00822 -3.13112 -3.13135 0.01249 0.00004 -3.13649 0.00691 -3.13701 3.13855 -0.00357 -0.01394 3.12713 -3.14049 -0.02771 -0.01199 3.10079 -3.13877 0.00509 0.01591 -3.12341 1.09087 -0.99416 -3.09607 -2.05551 2.14265 0.04073 3.13832 -0.00564 -0.00438 3.13485 -0.00380 3.14013 3.13890 -0.00036 -3.13980 0.00109 0.00069 3.14158 -3.13957 0.00179 -0.00023 3.14113 0.00775 -3.09140 -3.14077 0.04327 -0.00375 -3.11771 -3.13841 0.03081 0.53240 -2.60630 -2.61637 0.52812 0.00002 3.09936 -3.11253 -0.01318 -0.00798 3.10612 3.13132 -0.03777 -3.14005 0.03667 -0.00123 -3.10770 3.13618 0.03525 -0.00264 -3.10357 -0.00043 3.14106 -3.14129 0.00020 0.00049 -3.14123 -3.14086 0.00061 -0.00016 3.14156 3.14154 0.00007 0.00380 -3.12698 3.11059 -0.02019 0.00394 -3.12341 3.10524 -0.02211 3.13861 -0.00247 -0.01377 3.12833 3.14079 -0.00132 -0.01502 3.12606</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">0.000180 0.000016 0.002854 0.000546</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.162347e-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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 2 2 2 3 3 4 4 4 5 5 6 7 7 7 9 10 10 10 11 11 12 12 13 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">8 5 6 8 6 9 25 41 42 11 12 17 8 9 16 18 13 14 15 13 26 14 27 28 29 20 21 19 30 31 32 33 22 34 22 37 23 35 24 36 38 25 39 25 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.2638 1.458 1.4152 1.4427 1.3258 1.4078 1.3944 1.0157 1.0157 1.4113 1.4112 1.51 1.4745 1.4314 1.4195 1.4229 1.4246 1.4247 1.4866 1.4083 1.0955 1.4082 1.0952 1.0952 1.0953 1.4234 1.4233 1.4043 1.095 1.1046 1.1046 1.0991 1.4046 1.0941 1.4244 1.0951 1.4051 1.0962 1.405 1.096 1.0957 1.4258 1.097 1.4259 1.097</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =   -0.0002|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">5 5 6 6 25 25 41 2 2 11 2 2 3 8 8 9 1 1 2 3 3 7 13 13 14 5 5 13 5 5 14 10 10 11 10 10 12 10 10 20 7 7 19 6 6 6 31 31 32 9 9 22 16 16 22 15 15 23 15 15 24 18 18 19 20 20 25 21 21 25 4 4 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">6 8 8 9 41 42 42 11 12 12 3 17 17 9 16 16 2 7 7 7 18 18 14 15 15 13 26 26 14 27 27 11 28 28 12 29 29 20 21 21 19 30 30 31 32 33 32 33 33 22 34 34 22 37 37 23 35 35 24 36 36 19 38 38 25 39 39 25 40 40 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">120.6639 116.9961 122.34 118.4448 120.8833 120.8832 118.2307 120.0217 119.9946 119.9794 123.2525 117.9 118.8469 119.8261 119.9008 120.2731 120.8017 125.2577 113.9405 122.192 118.6569 119.151 117.5927 121.1501 121.256 119.8726 119.6431 120.4635 119.8539 119.6215 120.5245 121.3355 119.5504 119.0702 121.3597 119.5738 119.0479 121.4356 121.5111 117.0531 119.9676 118.1557 121.8767 111.692 111.6188 107.857 106.7804 109.2861 109.5853 120.0757 118.0189 121.9054 119.938 120.1609 119.901 121.8602 119.5268 118.5833 121.8355 119.5374 118.5873 120.5946 119.7334 119.672 120.5387 119.8367 119.6217 120.5661 119.7926 119.6363 120.9278 120.9264 118.1459</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="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">6 6 8 8 5 5 8 8 5 5 6 6 9 9 6 6 41 41 42 42 2 2 12 12 2 2 11 11 2 2 2 3 3 3 9 9 16 16 8 8 16 16 8 8 9 9 3 3 7 7 14 14 15 15 13 13 15 15 13 13 14 14 5 5 26 26 5 5 27 27 10 10 21 21 10 10 20 20 7 7 30 30 9 9 34 34 16 16 37 37 15 15 35 35 15 15 36 36 20 20 39 39 21 21 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">5 5 5 5 6 6 6 6 8 8 8 8 6 6 9 9 25 25 25 25 11 11 11 11 12 12 12 12 17 17 17 17 17 17 8 8 8 8 9 9 9 9 16 16 16 16 18 18 18 18 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 14 14 14 14 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="105">11 12 11 12 3 17 3 17 1 7 1 7 2 17 7 18 23 24 23 24 13 26 13 26 14 27 14 27 31 32 33 31 32 33 1 2 1 2 3 18 3 18 19 30 19 30 22 34 22 34 11 28 11 28 12 29 12 29 20 21 20 21 10 28 10 28 10 29 10 29 23 35 23 35 24 36 24 36 22 37 22 37 19 38 19 38 18 38 18 38 25 39 25 39 25 40 25 40 4 24 4 24 4 23 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="105">-84.6844 96.066 95.4294 -83.8202 179.5272 -0.7602 -0.5928 179.1198 0.4709 -179.4002 -179.4133 0.7156 0.0023 -179.7077 0.3959 -179.7372 179.8258 -0.2044 -0.7985 179.1713 -179.9366 -1.5874 -0.6869 177.6623 -179.8384 0.2918 0.9117 -178.9582 62.5022 -56.961 -177.3919 -117.7722 122.7646 2.3337 179.8124 -0.3232 -0.2507 179.6138 -0.2175 179.9162 179.8457 -0.0206 -179.8972 0.0623 0.0395 179.999 -179.8841 0.1025 -0.013 179.9735 0.4438 -177.1243 -179.9528 2.4791 -0.2148 -178.6316 -179.8177 1.7655 30.5041 -149.3299 -149.9071 30.2589 0.0009 177.5804 -178.3346 -0.755 -0.4575 177.9675 179.4112 -2.1639 -179.9117 2.1009 -0.0706 -178.0579 179.6899 2.0198 -0.1511 -177.8212 -0.0248 179.9694 -179.9827 0.0114 0.0279 -179.979 -179.9581 0.035 -0.009 179.9979 179.9969 0.0038 0.2178 -179.1625 178.2235 -1.1569 0.2259 -178.9582 177.9174 -1.2667 179.8291 -0.1415 -0.7892 179.2401 179.9539 -0.0755 -0.8608</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.981844"
                                 y3="-1.98168"
                                 z3="-0.06244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.793214"
                                 y3="0.304773"
                                 z3="0.024951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.734945"
                                 y3="1.723744"
                                 z3="0.077577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="8.133193"
                                 y3="-0.245741"
                                 z3="0.097615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.338129"
                                 y3="0.210979"
                                 z3="0.022863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.423217"
                                 y3="1.580855"
                                 z3="0.074382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.021726"
                                 y3="-0.716876"
                                 z3="-0.018189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.567739"
                                 y3="-0.921835"
                                 z3="-0.023255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.565919"
                                 y3="0.587805"
                                 z3="0.031534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.446714"
                                 y3="0.047305"
                                 z3="0.019438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.349729"
                                 y3="0.212058"
                                 z3="-1.199611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.347224"
                                 y3="0.11965"
                                 z3="1.243374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.742674"
                                 y3="0.132013"
                                 z3="-1.193949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.740005"
                                 y3="0.039225"
                                 z3="1.234397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.920053"
                                 y3="-0.039629"
                                 z3="0.018643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.886794"
                                 y3="-1.833142"
                                 z3="-0.063231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.549738"
                                 y3="2.788769"
                                 z3="0.123849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.971791"
                                 y3="0.768667"
                                 z3="0.035753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.258864"
                                 y3="-1.645993"
                                 z3="-0.058667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.690001"
                                 y3="0.943078"
                                 z3="-0.62537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.566036"
                                 y3="-1.108688"
                                 z3="0.662889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.797941"
                                 y3="-0.340862"
                                 z3="-0.009014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.079868"
                                 y3="0.867396"
                                 z3="-0.631542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.954254"
                                 y3="-1.203911"
                                 z3="0.664203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.722531"
                                 y3="-0.208571"
                                 z3="0.020008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.197081"
                                 y3="0.256896"
                                 z3="-2.140697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.201245"
                                 y3="0.097309"
                                 z3="2.184345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.288205"
                                 y3="0.119581"
                                 z3="-2.137587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.284722"
                                 y3="-0.029979"
                                 z3="2.176295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.450045"
                                 y3="-2.835248"
                                 z3="-0.101282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.89892"
                                 y3="2.859868"
                                 z3="-0.761875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.898781"
                                 y3="2.787274"
                                 z3="1.012559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.151626"
                                 y3="3.714975"
                                 z3="0.162007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.373091"
                                 y3="1.781764"
                                 z3="0.074419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.193997"
                                 y3="1.777654"
                                 z3="-1.122019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.971584"
                                 y3="-1.877425"
                                 z3="1.159387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.931322"
                                 y3="-2.500978"
                                 z3="-0.09315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.88184"
                                 y3="-0.214315"
                                 z3="-0.006234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.664514"
                                 y3="1.640304"
                                 z3="-1.122232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.441833"
                                 y3="-2.03311"
                                 z3="1.169321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="8.553787"
                                 y3="-1.142814"
                                 z3="0.289356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.640389"
                                 y3="0.276052"
                                 z3="-0.60142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a41" order="S"/>
                           <bond atomRefs2="a4 a42" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                        </bondArray>
                        <formula concise="C21H17N3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">310.2441999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H17N3O/c1-14-23-20-5-3-2-4-19(20)21(25)24(14)18-12-8-16(9-13-18)15-6-10-17(22)11-7-15/h2-13H,22H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,19,22,16,18,20,21,13,14,23,24,11,12,6,15,10,25,5,7,9,8,4,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,25.1/rA:42O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s2s3;;s1s2s7;s3s7;;s5;s5;s10s11;s10s12;s10;s7;s6;s9;s16;s15;s15;s18s19;s20;s21;s4s23s24;s11;s12;s13;s14;s16;s17;s17;s17;s18;s20;s21;s19;s22;s23;s24;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.295885 0.000000 4.101602 2.405529 0.000000 10.264165 9.941926 12.030460 0.000000 2.741684 1.458106 3.718845 8.483954 0.000000 3.592379 1.423985 1.319492 10.713299 2.495357 0.000000 2.400584 2.451916 2.459276 12.164598 3.798880 2.800601 0.000000 1.211643 1.451475 2.893376 10.722950 2.501311 2.508760 1.468371 0.000000 3.645343 2.787121 1.408189 12.726610 4.244559 2.362024 1.414500 2.504943 0.000000 4.871921 4.247742 6.405212 5.694562 2.789651 5.105979 6.513532 5.107425 7.033442 0.000000 3.397334 2.469889 4.538829 7.904093 1.402709 3.344532 4.622585 3.343822 5.081388 2.431166 0.000000 3.397837 2.469879 4.538315 7.878299 1.402746 3.343203 4.623748 3.344555 5.081998 2.431278 2.444733 0.000000 4.429452 3.744071 5.844202 6.530664 2.411765 4.589385 5.944016 4.589203 6.442663 1.405402 1.395254 2.808554 0.000000 4.429222 3.743917 5.843878 6.499718 2.411629 4.588537 5.944595 4.589334 6.443019 1.405570 2.808404 1.395130 2.430120 0.000000 6.213737 5.723642 7.855696 4.218918 4.265552 6.547225 7.970688 6.547632 8.509146 1.475902 3.780834 3.780270 2.498163 2.497376 0.000000 2.908745 3.761475 3.741393 13.117384 4.987604 4.212306 1.412948 2.492006 2.443957 7.571212 5.735449 5.737208 7.006440 7.007429 8.987989 0.000000 4.793600 2.497859 2.431368 10.147319 2.850122 1.491465 4.291905 3.850526 3.734985 4.847490 3.463952 3.460635 4.431131 4.428964 6.158694 5.703771 0.000000 4.847033 4.204262 2.432571 14.141550 5.661213 3.640538 2.452040 3.801164 1.417464 8.449370 6.465103 6.466028 7.837759 7.838407 9.924828 2.820714 4.862420 0.000000 4.290175 4.873860 4.212346 14.460859 6.205650 5.014224 2.422743 3.761657 2.804292 8.869072 6.958995 6.960834 8.274949 8.276103 10.305180 1.384782 6.471190 2.433497 0.000000 7.306478 6.546940 8.490188 3.713700 5.122330 7.175952 8.889224 7.517661 9.286000 2.500105 4.438705 4.798953 3.109316 3.602521 1.404737 9.986911 6.549981 10.683694 11.265083 0.000000 6.645521 6.545601 8.790424 3.713330 5.118788 7.511966 8.623633 7.169132 9.309635 2.498374 4.794843 4.432172 3.599800 3.103349 1.405430 9.508316 7.272099 10.722106 10.862219 2.425845 0.000000 5.088215 5.046315 3.694867 14.931818 6.483419 4.778929 2.801578 4.269935 2.417848 9.252844 7.267216 7.268695 8.635380 8.636380 10.722262 2.425350 6.111945 1.384046 1.412953 11.575889 11.409688 0.000000 8.569266 7.920413 9.877588 2.446812 6.484583 8.562115 10.243453 8.851693 10.670081 3.781023 5.795400 6.077635 4.434900 4.796041 2.431098 11.308561 7.903998 12.070523 12.605142 1.391940 2.805735 12.949339 0.000000 8.007158 7.918840 10.138830 2.446812 6.481305 8.847872 10.011146 8.554328 10.690396 3.779431 6.073670 5.790167 4.793206 4.430621 2.431106 10.883631 8.517240 12.104403 12.242476 2.805512 1.391481 12.799084 2.446436 0.000000 8.883516 8.531205 10.634658 1.413284 7.073115 9.319319 10.756342 9.317711 11.316512 4.283466 6.502077 6.499915 5.136990 5.134365 2.807566 11.722738 8.799163 12.731891 13.060972 2.423631 2.423629 13.521150 1.412529 1.412777 0.000000 3.537761 2.690718 4.425931 8.640379 2.168639 3.408097 4.481203 3.390131 4.890280 3.420492 1.089337 3.430312 2.162077 3.897556 4.658484 5.538730 3.656259 6.192424 6.685884 5.162425 5.693171 6.962237 6.484624 6.916671 7.264044 0.000000 3.541295 2.690797 4.423889 8.598545 2.168793 3.404411 4.484432 3.393000 4.891376 3.420674 3.430437 1.089378 3.897807 2.161996 4.657694 5.543700 3.648018 6.194059 6.690662 5.703868 5.147448 6.965574 6.926372 6.472571 7.260619 4.327987 0.000000 5.191806 4.622645 6.615030 6.268451 3.401989 5.406073 6.708706 5.397698 7.204397 2.164048 2.155468 3.898500 1.090051 3.417200 2.708801 7.719889 5.193117 8.565761 8.971708 2.955262 3.813112 9.343494 4.147783 4.800164 4.942282 2.489078 4.987680 0.000000 5.198524 4.622759 6.611849 6.210642 3.402158 5.401621 6.712591 5.401833 7.205063 2.164312 3.898656 2.155604 3.417397 1.090265 2.707372 7.726417 5.182756 8.566783 8.977718 3.818577 2.942517 9.347031 4.805451 4.138841 4.937167 4.987791 2.489237 4.316475 0.000000 2.611916 4.115145 4.618199 12.848462 5.118864 4.862186 2.162836 2.685203 3.427588 7.475893 5.790529 5.792522 6.953296 6.954376 8.825441 1.093807 6.331827 3.914421 2.165172 9.904083 9.211660 3.426819 11.174516 10.559198 11.477831 5.639882 5.645908 7.634236 7.642904 0.000000 5.010242 2.819108 3.168358 9.589713 2.819027 2.158398 4.806047 4.199023 4.386189 4.440071 2.960006 3.617001 3.821767 4.347994 5.677921 6.198031 1.101420 5.544669 7.037491 5.910055 6.902545 6.753512 7.258816 8.094071 8.253071 3.028067 4.098621 4.422615 5.207652 6.743976 0.000000 5.007152 2.817480 3.170034 9.571461 2.816225 2.158594 4.805652 4.197121 4.387251 4.436897 3.617210 2.953307 4.346996 3.816304 5.674541 6.197565 1.101614 5.546562 7.037888 6.108875 6.720492 6.754919 7.422300 7.938199 8.248918 4.103440 3.015883 5.215063 4.407481 6.742764 1.775918 0.000000 5.703602 3.431723 2.545394 11.021294 3.947926 2.153116 4.813631 4.659129 3.952850 5.883609 4.514555 4.509985 5.462765 5.459483 7.140230 6.189788 1.105252 4.826006 6.757076 7.423694 8.285263 6.169871 8.746195 9.494890 9.703867 4.591405 4.580540 6.158497 6.145179 6.946760 1.775961 1.775863 0.000000 5.784919 4.812403 2.638786 14.647307 6.236248 3.954980 3.432302 4.669014 2.166391 8.988900 7.020216 7.020806 8.378310 8.378802 10.453200 3.910955 4.927599 1.090368 3.432241 11.116884 11.329850 2.166333 12.506424 12.697462 13.246121 6.736101 6.736532 9.092517 9.091646 5.004576 5.641653 5.644398 4.643893 0.000000 7.307278 6.271492 8.019355 4.593354 4.930050 6.727379 8.656744 7.363124 8.915299 2.711094 4.151567 4.810585 2.953353 3.820590 2.163024 9.829529 5.963643 10.281135 11.050538 1.090503 3.413983 11.249426 2.150732 3.896001 3.412155 4.757308 5.750979 2.722614 4.218026 9.850900 5.219070 5.613568 6.757874 10.634605 0.000000 6.078407 6.267522 8.574924 4.594425 4.922067 7.350538 8.162510 6.713757 8.957587 2.707268 4.800900 4.139003 3.813669 2.942638 2.163665 8.942461 7.302787 10.350607 10.305304 3.414194 1.091256 10.941154 3.896964 2.151699 3.413351 5.729193 4.728913 4.206166 2.700493 8.569163 7.060807 6.745475 8.352449 11.026292 4.314381 0.000000 4.976740 5.855454 5.300401 15.233585 7.130103 6.083785 3.413852 4.641060 3.892462 9.718744 7.848473 7.850555 9.131408 9.132739 11.127582 2.151045 7.549169 3.409970 1.088296 12.132598 11.606003 2.165865 13.450906 12.972819 13.845419 7.559651 7.565184 9.800343 9.807736 2.503705 8.097885 8.098133 7.845296 4.322219 11.964029 10.992317 0.000000 6.159277 6.110793 4.578191 16.015401 7.555746 5.746799 3.892710 5.361021 3.411767 10.331899 8.328546 8.330099 9.703704 9.704811 11.803212 3.405018 7.009347 2.148559 2.164833 12.640177 12.497890 1.091265 14.017503 13.887631 14.604396 7.989587 7.992952 10.396344 10.399827 4.319206 7.666992 7.668806 6.950034 2.503430 12.289783 12.026149 2.477875 0.000000 9.434057 8.639030 10.468775 2.683693 7.238178 9.166366 10.998679 9.644003 11.338499 4.650902 6.474750 6.914957 5.148261 5.689283 3.414065 12.108634 8.387230 12.719154 13.377018 2.152138 3.891943 13.652911 1.086266 3.432984 2.174032 7.073371 7.775148 4.742955 5.731728 12.025237 7.669598 7.942059 9.147560 13.093171 2.474332 4.983179 14.249771 14.706511 0.000000 8.513414 8.636624 10.902874 2.684016 7.233131 9.635805 10.612668 9.155848 11.372526 4.648799 6.911320 6.464064 5.688137 5.138676 3.414294 11.397235 9.391951 12.776267 12.765795 3.891982 2.151661 13.399395 3.433229 1.086484 2.174547 7.763731 7.049783 5.729079 4.723145 10.995038 9.030914 8.783239 10.387622 13.415452 4.982462 2.475170 13.440759 14.486461 4.335294 0.000000 10.574828 10.451117 12.620418 1.009160 8.998330 11.311905 12.586482 11.128113 13.235868 6.227807 8.447442 8.357729 7.086370 6.979824 4.770932 13.462915 10.842784 14.653003 14.825280 4.485143 4.005353 15.375555 3.318022 2.627131 2.073368 9.189235 9.043200 6.836754 6.640792 13.119321 10.318925 10.262537 11.756709 15.212200 5.434048 4.721567 15.549261 16.464487 3.647969 2.455059 0.000000 10.872888 10.452427 12.478211 1.009042 9.000431 11.160761 12.714371 11.286777 13.225142 6.228916 8.312459 8.497312 6.924616 7.144341 4.771342 13.701205 10.520383 14.634359 15.032517 4.006378 4.485124 15.462004 2.628091 3.317742 2.073454 8.970542 9.271835 6.537166 6.942900 13.464390 9.884345 9.995345 11.352383 15.103924 4.721889 5.434671 15.825562 16.540216 2.456931 3.647109 1.677547 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8925877 0.0786779 0.0747726</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="81">-9.98741 -9.95031 -9.94943 -9.94512 -9.91769 -9.91641 -9.91286 -9.91279 -9.91164 -9.90895 -9.90814 -9.90797 -9.90725 -9.90545 -9.90320 -9.90269 -9.90235 -9.90033 -9.90000 -9.89881 -0.98140 -0.90489 -0.84703 -0.83866 -0.79411 -0.78189 -0.76715 -0.71232 -0.70580 -0.69111 -0.69060 -0.68167 -0.65708 -0.65105 -0.59992 -0.57244 -0.56977 -0.56172 -0.55340 -0.54213 -0.53059 -0.50550 -0.49723 -0.48045 -0.46993 -0.45797 -0.44503 -0.43524 -0.42586 -0.41018 -0.40238 -0.40130 -0.39232 -0.39157 -0.38823 -0.38606 -0.38248 -0.37903 -0.37608 -0.36206 -0.36112 -0.34946 -0.34428 -0.33702 -0.33342 -0.32090 -0.32000 -0.31580 -0.30748 -0.30560 -0.30245 -0.27433 -0.25364 -0.23792 -0.23465 -0.23451 -0.22958 -0.21509 -0.20759 -0.20060 -0.17579</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="198">-0.06938 -0.06172 -0.05169 -0.04537 -0.03452 -0.01085 -0.00502 0.02963 0.05819 0.07457 0.08210 0.09344 0.10151 0.10674 0.10850 0.11136 0.12239 0.13187 0.13227 0.13558 0.13947 0.14034 0.14587 0.14769 0.15233 0.16013 0.16226 0.16409 0.16672 0.17186 0.17396 0.17742 0.19391 0.19861 0.20414 0.20888 0.21285 0.21918 0.22653 0.24007 0.24563 0.24806 0.25245 0.25581 0.25862 0.26504 0.27045 0.27624 0.28383 0.28743 0.30083 0.30385 0.30979 0.31130 0.31945 0.32091 0.32329 0.32648 0.32989 0.33679 0.34147 0.34737 0.35093 0.35375 0.35633 0.36132 0.36424 0.36586 0.37053 0.37972 0.38110 0.38474 0.39413 0.40119 0.40259 0.40468 0.40574 0.41219 0.41608 0.42122 0.42525 0.42862 0.43216 0.43894 0.44380 0.45039 0.45231 0.45994 0.46133 0.46766 0.47514 0.48329 0.49157 0.50093 0.50700 0.51537 0.51911 0.52825 0.53996 0.55102 0.56322 0.57909 0.59041 0.59406 0.60536 0.62237 0.63058 0.63316 0.63476 0.64207 0.65804 0.65970 0.66182 0.66876 0.67615 0.68578 0.69220 0.69838 0.70942 0.71060 0.71931 0.73285 0.75219 0.77253 0.79366 0.79524 0.82513 0.85188 0.86177 0.86588 0.86948 0.89650 0.91023 0.91647 0.92104 0.93904 0.94970 0.95492 0.97605 0.97954 0.98691 0.99250 0.99828 1.01705 1.02570 1.03063 1.03438 1.04909 1.05707 1.05979 1.10157 1.12922 1.13472 1.14410 1.16373 1.16863 1.17059 1.20590 1.20892 1.21483 1.22176 1.24484 1.30076 1.32214 1.33754 1.42621 1.43801 1.44956 1.47440 1.48480 1.50632 1.54701 1.73395 22.26838 22.33649 22.43099 22.45034 22.51177 22.53835 22.57501 22.57637 22.58172 22.59793 22.61513 22.62894 22.65086 22.68536 22.70089 22.70790 22.71356 22.72146 22.79292 22.79598 22.80660 31.49329 31.54680 31.56599 41.58106</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="284">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                             rows="284">1.13242 0.85924 0.97006 0.83900 1.26063 1.12687 1.03032 0.36661 0.25197 0.36089 1.15926 0.83085 0.82031 0.79624 0.95955 0.97589 1.13230 0.15603 0.08934 0.45142 1.15969 0.83034 0.88161 0.73562 0.95465 1.10722 0.88998 -0.05936 0.24601 0.30101 1.15916 0.83121 0.82550 0.78025 0.94705 1.04010 1.13893 0.19445 0.27531 0.45041 1.17434 0.81396 0.75968 0.35893 0.79291 0.84190 0.94912 -0.17202 0.18172 -0.17193 1.17450 0.81415 0.78303 0.28974 0.90310 0.85391 0.76388 0.07057 0.04691 0.19219 1.17426 0.81378 0.75037 0.45491 0.90218 0.93064 0.81327 -0.03455 -0.18882 0.24181 1.17445 0.81380 0.78912 0.20697 0.92316 0.84082 0.76217 0.10314 0.10134 0.16483 1.17437 0.81383 0.76472 0.39260 0.92786 0.87993 0.77983 -0.05423 0.04825 0.21466 1.17434 0.81382 0.75679 0.43762 0.92431 0.76405 0.92590 -0.11911 0.22747 -0.23956 1.17436 0.81398 0.75382 0.53066 0.93473 0.76254 0.93252 0.07361 0.24068 0.13946 1.17436 0.81398 0.75375 0.53112 0.93456 0.76256 0.93263 0.07298 0.23719 0.14220 1.17436 0.81395 0.75153 0.55437 0.92698 0.76468 0.93775 0.08635 0.24027 0.15634 1.17436 0.81396 0.75148 0.55533 0.92710 0.76457 0.93774 0.08614 0.24050 0.15524 1.17426 0.81388 0.74889 0.42474 0.90696 0.88677 0.84549 -0.12676 -0.12025 0.11905 1.17437 0.81398 0.75507 0.54745 0.93285 0.94978 0.73993 0.02779 0.16601 0.21882 1.17414 0.81425 0.72481 0.71603 0.93122 0.89183 0.93270 0.19762 0.19580 0.20569 1.17436 0.81400 0.75521 0.53301 0.91500 0.95439 0.75842 0.08371 0.14251 0.22866 1.17437 0.81412 0.75387 0.52884 0.93445 0.93106 0.76119 0.03401 0.07384 0.24287 1.17437 0.81397 0.75267 0.53871 0.92840 0.88959 0.80712 0.07512 0.19363 0.22416 1.17437 0.81397 0.75276 0.54095 0.93096 0.88749 0.80591 0.08912 0.17047 0.22769 1.17441 0.81410 0.75876 0.51318 0.94997 0.92187 0.74290 0.14976 -0.06237 0.23914 1.17429 0.81412 0.74556 0.52212 0.92853 0.88182 0.83929 0.13353 0.13039 0.22664 1.17429 0.81411 0.74559 0.52409 0.92537 0.88839 0.83566 0.11651 0.15369 0.21848 1.17444 0.81408 0.76962 0.32531 0.82730 0.90454 0.82926 -0.07327 -0.07126 0.09162 0.51600 0.22983 0.51593 0.22969 0.51744 0.22851 0.51731 0.22823 0.51156 0.22000 0.50735 0.24207 0.50716 0.24130 0.50438 0.22834 0.51372 0.22282 0.51879 0.23603 0.51793 0.23224 0.51865 0.24569 0.51789 0.24771 0.51948 0.25203 0.51925 0.25165 0.50509 0.20672 0.50524 0.20690</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.8928 0.9670 -0.7933</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0888</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-97.1248 -144.8918 -141.2080</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.1239 -7.9285 -5.0037</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">30.6168 -17.1503 -13.4665 -2.1239 -7.9285 -5.0037</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">224.3195 -6.2504 -7.7024 16.4671 -105.6832 -77.6063 7.7599 -1.3509 -0.8352 -29.6163</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11877.9023 -1320.3797 -463.6054 -318.0145 -652.8319 -3.9298 29.1199 -21.5135 39.9779 -2791.4422 -3044.4624 -313.6390 -166.4835 8.0765 -19.7365</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.981904"
                                 y3="-1.99769"
                                 z3="-0.147187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.839879"
                                 y3="0.345049"
                                 z3="0.045806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.794236"
                                 y3="1.753986"
                                 z3="0.163526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="8.207734"
                                 y3="-0.350014"
                                 z3="-0.042897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.3853"
                                 y3="0.246164"
                                 z3="0.035202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.476947"
                                 y3="1.603824"
                                 z3="0.157756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.044477"
                                 y3="-0.709113"
                                 z3="-0.056175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.58089"
                                 y3="-0.888279"
                                 z3="-0.05956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.600554"
                                 y3="0.605303"
                                 z3="0.052936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.459976"
                                 y3="0.049953"
                                 z3="0.014352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.325331"
                                 y3="0.417777"
                                 z3="-1.172005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.311303"
                                 y3="-0.036925"
                                 z3="1.229416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.730258"
                                 y3="0.320275"
                                 z3="-1.178888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.716458"
                                 y3="-0.128394"
                                 z3="1.216444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.943074"
                                 y3="-0.051071"
                                 z3="0.002544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.896042"
                                 y3="-1.839829"
                                 z3="-0.162403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.603472"
                                 y3="2.82918"
                                 z3="0.282585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.014846"
                                 y3="0.761766"
                                 z3="0.05294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.290138"
                                 y3="-1.670621"
                                 z3="-0.161498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.730464"
                                 y3="0.692391"
                                 z3="-0.921221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.638316"
                                 y3="-0.897495"
                                 z3="0.911404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.847602"
                                 y3="-0.364284"
                                 z3="-0.053421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.132519"
                                 y3="0.602329"
                                 z3="-0.941455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.039326"
                                 y3="-1.003053"
                                 z3="0.902003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.816896"
                                 y3="-0.251733"
                                 z3="-0.027598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.223373"
                                 y3="0.599203"
                                 z3="-2.102637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.247256"
                                 y3="-0.185937"
                                 z3="2.15958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.265669"
                                 y3="0.415927"
                                 z3="-2.129508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.245928"
                                 y3="-0.315348"
                                 z3="2.15686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.433664"
                                 y3="-2.829023"
                                 z3="-0.244126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.971165"
                                 y3="2.972653"
                                 z3="-0.611672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.920472"
                                 y3="2.755702"
                                 z3="1.147647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.261424"
                                 y3="3.700982"
                                 z3="0.405639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.419919"
                                 y3="1.774629"
                                 z3="0.137691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.239035"
                                 y3="1.38119"
                                 z3="-1.618213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.070571"
                                 y3="-1.515527"
                                 z3="1.616258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.950063"
                                 y3="-2.5407"
                                 z3="-0.243794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.935962"
                                 y3="-0.237287"
                                 z3="-0.053193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.707586"
                                 y3="1.200855"
                                 z3="-1.658722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.539739"
                                 y3="-1.678918"
                                 z3="1.606402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="8.694714"
                                 y3="-0.956621"
                                 z3="0.610132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.760185"
                                 y3="0.17592"
                                 z3="-0.71355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a42" order="S"/>
                           <bond atomRefs2="a4 a41" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                        </bondArray>
                        <formula concise="C21H17N3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">310.2441999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H17N3O/c1-14-23-20-5-3-2-4-19(20)21(25)24(14)18-12-8-16(9-13-18)15-6-10-17(22)11-7-15/h2-13H,22H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,19,22,16,18,20,21,13,14,23,24,11,12,6,15,10,25,5,7,9,8,4,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,25.1/rA:42O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s2s3;;s1s2s7;s3s7;;s5;s5;s10s11;s10s12;s10;s7;s6;s9;s16;s15;s15;s18s19;s20;s21;s4s23s24;s11;s12;s13;s14;s16;s17;s17;s17;s18;s20;s21;s19;s22;s23;s24;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.354962 0.000000 4.178058 2.412151 0.000000 10.322521 10.072016 12.186743 0.000000 2.759944 1.457974 3.729723 8.614045 0.000000 3.648145 1.415240 1.325832 10.863708 2.496647 0.000000 2.433705 2.445794 2.485507 12.257479 3.782919 2.802248 0.000000 1.263826 1.442670 2.916083 10.802056 2.473166 2.503718 1.474516 0.000000 3.697696 2.772925 1.407782 12.844223 4.230562 2.348987 1.431369 2.514455 0.000000 4.893796 4.310083 6.483914 5.761942 2.852110 5.177672 6.548974 5.127969 7.082442 0.000000 3.494005 2.485254 4.532100 7.999791 1.411310 3.320804 4.648675 3.374824 5.079369 2.469705 0.000000 3.316389 2.484838 4.604230 8.004400 1.411221 3.408057 4.591013 3.278878 5.091454 2.469964 2.444130 0.000000 4.496390 3.774436 5.863244 6.610405 2.440306 4.597248 5.972243 4.615137 6.455835 1.424564 1.408323 2.817969 0.000000 4.362526 3.773867 5.917747 6.616020 2.439880 4.658974 5.928335 4.546735 6.465037 1.424659 2.817486 1.408188 2.437029 0.000000 6.238358 5.796665 7.946704 4.275366 4.338691 6.631700 8.014826 6.577756 8.568953 1.486582 3.832420 3.833428 2.535791 2.537194 0.000000 2.918450 3.762602 3.773024 13.188737 4.973651 4.220577 1.419495 2.505186 2.472318 7.596941 5.777441 5.683667 7.043234 6.968169 9.019802 0.000000 4.860720 2.506563 2.443290 10.318574 2.866550 1.509980 4.311935 3.859004 3.739100 4.930280 3.413353 3.574550 4.420889 4.543266 6.256072 5.730504 0.000000 4.890733 4.195719 2.434716 14.266290 5.653136 3.638239 2.461249 3.811478 1.422921 8.504750 6.466581 6.483994 7.854868 7.868875 9.991167 2.840140 4.877209 0.000000 4.320655 4.889857 4.250070 14.558377 6.211268 5.036302 2.445114 3.792225 2.842623 8.919405 7.010489 6.941371 8.326193 8.269386 10.361876 1.404327 6.512316 2.457290 0.000000 7.272658 6.650203 8.658763 3.734898 5.223496 7.344500 8.928164 7.529733 9.382135 2.538334 4.420803 4.968513 3.034156 3.785173 1.423398 9.982863 6.792184 10.789601 11.296666 0.000000 6.793994 6.652832 8.871166 3.735127 5.226127 7.579679 8.738568 7.284214 9.399579 2.539198 4.967128 4.423205 3.782735 3.036745 1.423313 9.640800 7.296809 10.815728 11.008176 2.427909 0.000000 5.133402 5.058684 3.722523 15.055346 6.491674 4.797986 2.824256 4.298772 2.449619 9.317037 7.301631 7.280299 8.678420 8.660907 10.795366 2.449019 6.149147 1.404558 1.424416 11.658527 11.538695 0.000000 8.557735 8.037412 10.054240 2.453749 6.600203 8.736942 10.299264 8.883869 10.779039 3.834874 5.814692 6.245628 4.417672 4.969113 2.472192 11.322553 8.142646 12.189041 12.652945 1.405090 2.813397 13.046320 0.000000 8.150475 8.039423 10.239411 2.453832 6.602099 8.937372 10.133488 8.674439 10.794201 3.835166 6.242596 5.818148 4.964813 4.421662 2.471754 11.018867 8.572167 12.212230 12.393238 2.812791 1.405013 12.938074 2.446278 0.000000 8.971151 8.677631 10.800720 1.394390 7.219659 9.479080 10.871036 9.419373 11.449854 4.367554 6.625581 6.629401 5.246575 5.251411 2.880976 11.820877 8.971668 12.871957 13.184290 2.458277 2.458647 13.664985 1.425808 1.425923 0.000000 3.695953 2.700646 4.384071 8.730813 2.172834 3.346227 4.527751 3.456103 4.879164 3.461744 1.095475 3.434110 2.178941 3.912625 4.713165 5.616691 3.544962 6.181756 6.762082 5.093616 5.912745 7.000572 6.461092 7.128568 7.388860 0.000000 3.407731 2.699340 4.508725 8.738689 2.172269 3.490281 4.427434 3.296015 4.900532 3.462189 3.433917 1.095170 3.913078 2.179217 4.714855 5.453272 3.801758 6.212984 6.641393 5.919501 5.092452 6.963745 7.137178 6.462994 7.395290 4.333994 0.000000 5.272288 4.646777 6.615954 6.344190 3.426722 5.397692 6.736643 5.429067 7.207214 2.183535 2.163729 3.912414 1.095213 3.434139 2.752711 7.761961 5.158705 8.570275 9.023778 2.758914 4.074515 9.379263 4.049536 5.044209 5.057416 2.495925 5.007325 0.000000 5.100340 4.646126 6.688729 6.354783 3.426382 5.475873 6.679952 5.342184 7.221386 2.183942 3.912481 2.163433 3.434697 1.095295 2.755218 7.662294 5.312141 8.592266 8.948517 4.082039 2.759270 9.358419 5.054431 4.054315 5.066522 5.007710 2.496541 4.348344 0.000000 2.590683 4.109321 4.645323 12.883746 5.091566 4.862138 2.163519 2.689484 3.451188 7.475131 5.835298 5.699285 6.984683 6.873911 8.828794 1.094978 6.348439 3.934737 2.189799 9.840735 9.347024 3.455199 11.131247 10.692581 11.544020 5.738758 5.503609 7.678895 7.529956 0.000000 5.093295 2.844511 3.171090 9.778334 2.862765 2.175567 4.827962 4.219341 4.383892 4.550473 2.919293 3.753917 3.828123 4.492418 5.802579 6.226274 1.104578 5.546932 7.074893 6.148495 6.983128 6.780804 7.495967 8.200271 8.449361 2.900937 4.263869 4.395199 5.368930 6.766346 0.000000 5.039640 2.805461 3.198507 9.715298 2.796734 2.174700 4.818042 4.182455 4.400637 4.475809 3.521180 3.053313 4.286075 3.908471 5.730909 6.216132 1.104635 5.579141 7.080925 6.361647 6.655958 6.804979 7.664597 7.913746 8.384076 3.962421 3.182840 5.134763 4.525036 6.743048 1.773370 0.000000 5.732243 3.401392 2.489764 11.234546 3.948776 2.122726 4.779276 4.623827 3.896043 5.981198 4.467629 4.611885 5.465659 5.580777 7.261969 6.161531 1.099128 4.780331 6.738419 7.726492 8.307117 6.145742 9.048458 9.553888 9.910981 4.479524 4.716071 6.141102 6.286009 6.912437 1.797263 1.800634 0.000000 5.831597 4.798844 2.625891 14.782251 6.226020 3.946720 3.442278 4.676337 2.164392 9.046670 7.003910 7.055702 8.382953 8.425308 10.523453 3.934026 4.932670 1.094147 3.460650 11.252714 11.402781 2.189609 12.653163 12.787981 13.392039 6.693122 6.784808 9.078860 9.140128 5.028380 5.629007 5.676832 4.590829 0.000000 7.230549 6.387154 8.236930 4.607522 5.040490 6.950399 8.684808 7.354676 9.029567 2.757265 4.055162 5.054415 2.759077 4.083812 2.183076 9.795100 6.312257 10.407618 11.058890 1.096241 3.427943 11.331759 2.156364 3.908600 3.441200 4.556232 6.070784 2.255511 4.593680 9.738055 5.540042 6.013300 7.192592 10.809777 0.000000 6.322553 6.392299 8.640332 4.607313 5.045601 7.397809 8.324742 6.887941 9.062577 2.758777 5.053602 4.058079 4.081676 2.761492 2.182879 9.147074 7.269795 10.456848 10.513266 3.427705 1.095955 11.104939 3.908816 2.156104 3.441183 6.061371 4.550455 4.584642 2.249890 8.803880 7.108202 6.585857 8.292872 11.093316 4.345245 0.000000 4.998679 5.875832 5.345043 15.316601 7.137265 6.111226 3.439817 4.674838 3.937712 9.763552 7.908572 7.820913 9.187358 9.113731 11.176733 2.171830 7.595968 3.445136 1.095131 12.138636 11.761170 2.187127 13.472910 13.130172 13.957623 7.652623 7.499916 9.860389 9.761228 2.532863 8.141229 8.145179 7.833498 4.364476 11.935919 11.223419 0.000000 6.209562 6.124635 4.600656 16.144093 7.566639 5.764984 3.919986 5.394500 3.441827 10.400125 8.362405 8.348809 9.747506 9.736172 11.880626 3.438195 7.043891 2.167962 2.185157 12.730127 12.628491 1.095745 14.121477 14.028809 14.752887 8.023962 8.000950 10.431254 10.419276 4.361152 7.689214 7.721211 6.922490 2.526387 12.381410 12.189249 2.512775 0.000000 9.382039 8.757680 10.673087 2.695650 7.354580 9.371105 11.037345 9.653889 11.452444 4.708072 6.448509 7.126420 5.077347 5.911416 3.459718 12.088379 8.688716 12.844565 13.395069 2.170588 3.910307 13.739351 1.096999 3.443994 2.186899 6.971171 8.054343 4.535237 6.063326 11.931825 7.949767 8.275296 9.537052 13.262265 2.475460 5.005804 14.231395 14.801333 0.000000 8.706037 8.760701 10.984432 2.695994 7.357362 9.704411 10.757802 9.305181 11.477676 4.708300 7.122818 6.452260 5.906413 5.081361 3.459033 11.572884 9.401453 12.883625 12.951110 3.909662 2.170035 13.553750 3.444051 1.096989 2.187151 8.042790 6.971247 6.050873 4.538627 11.187616 9.108822 8.690861 10.384875 13.492102 5.005561 2.474587 13.643336 14.641669 4.356868 0.000000 10.753954 10.629697 12.787522 1.015662 9.177358 11.470246 12.759005 11.295681 13.398292 6.343509 8.666692 8.456414 7.303061 7.053342 4.875169 13.641317 10.976894 14.820070 15.021684 4.558460 4.068001 15.567747 3.376773 2.671784 2.104702 9.450501 9.107885 7.121948 6.662615 13.288715 10.505295 10.320953 11.906807 15.366686 5.503086 4.765225 15.747938 16.659437 3.708245 2.481569 0.000000 10.974417 10.628573 12.683573 1.015669 9.176354 11.360951 12.852034 11.409653 13.389593 6.343370 8.450765 8.672025 7.046790 7.309691 4.875333 13.815192 10.744182 14.806494 15.173222 4.067987 4.558783 15.631078 2.671777 3.376842 2.104706 9.100167 9.461491 6.651412 7.135555 13.539855 10.125773 10.189919 11.625597 15.287774 4.765699 5.502861 15.950316 16.714309 2.481331 3.708501 1.743293 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8721605 0.0769607 0.0736499</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= 262 262 263 263 263 MxSgAt= 42 MxSgA2= 42.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 17020 NPrTT= 88147 LenC2= 13331 LenP2D= 41881.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 284 RedAO= T EigKep= 4.90D-04 NBF= 284</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 261 261 262 262 262 MxSgAt= 42 MxSgA2= 42.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.11473374198</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.23705066677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.122316924791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.33905800302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102007336247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.78065587660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.558402126423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.51931625151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.738660374910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.55502164059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035705389083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.55804351236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003021871774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.55814577701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000102264643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.55818442099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038643987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.55819057121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006150213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.55828184278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000091271572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.55828177742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000065358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.55828231819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000540767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.55828255759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000239398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.55828261852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.55828262034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.55828262054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.55828262057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.55828262055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</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">-1048.55828262</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">1.044215707457e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.268679404575e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.261582988703e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=830769115.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      264010 IEndB=      264010 NGot=   939524096 MDV=   120329402</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   120329402 LenY=   120248305</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  40470 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.53154784e+00 3.80439167e-01 -3.12092181e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">8 7 7 7 6 6 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">0.030065240 -0.069375980 -0.002591555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007340153 0.013875430 0.000517962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007376627 0.006338600 0.000274766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009121566 -0.002913368 -0.005362219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015165277 -0.001475404 -0.000054155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003273399 -0.012622600 -0.000556869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000359450 -0.005463205 -0.000221519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017344829 0.060738615 0.002299507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008502143 0.012809334 0.000504695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009078991 -0.000107230 0.000183152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005075905 0.000433992 -0.002352907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005154889 -0.000895665 0.002308278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001988531 0.002822499 -0.006759286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001671142 -0.003158239 0.006799055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009420789 0.000328309 0.000288358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011923166 -0.008597927 -0.000303915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004370877 0.014820762 0.000769895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005730862 0.010348597 0.000411690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010555717 -0.004597022 -0.000189557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002672804 0.003350859 -0.006471132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003654285 -0.003842518 0.005404631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013683017 -0.004750083 -0.000207539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003407576 -0.000212870 -0.000064884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003631887 -0.000053858 0.000494340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018203236 0.001309815 0.004032174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003254913 0.000084853 -0.002440153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003223116 0.000363578 0.002451859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002474581 -0.000497612 -0.002610313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002453330 0.000306993 0.002512339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001236562 -0.000531719 -0.000021756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003033796 -0.001511701 -0.000970628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002981680 -0.001602598 0.000705383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003042137 -0.006139852 -0.000280904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000692395 0.002587257 0.000104869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002191984 0.002811359 -0.001286458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002129443 -0.002298109 0.000759309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002538861 -0.003977160 -0.000161192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003102008 0.000830760 0.000026211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004663043 0.004610745 -0.002450174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004034766 -0.004781992 0.002730352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004148422 -0.009261345 0.006926273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005388943 0.009895702 -0.005147980</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.069375980</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010246449</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">-1048.57237595145</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.57243255585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056604398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.57243248980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000066051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.57243273502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000245221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.57243283368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.57243284706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.57243284748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.57243284752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.57243284759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000071</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">-1048.57243285</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">1.043303156949e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.238195240256e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.246931128199e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=830769115.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      264010 IEndB=      264010 NGot=   939524096 MDV=   120329402</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   120329402 LenY=   120248305</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  40470 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="284">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284</array>
                     <array dataType="xsd:string" dictRef="x:label" size="284">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="284">-18.734666 -14.059649 -14.015581 -13.994178 -10.004789 -9.990157 -9.956733 -9.950158 -9.946904 -9.921723 -9.920605 -9.915248 -9.914200 -9.913750 -9.911226 -9.910865 -9.909364 -9.909101 -9.908107 -9.907853 -9.906696 -9.906220 -9.904129 -9.903874 -9.900017 -0.955163 -0.902326 -0.847287 -0.839353 -0.786334 -0.776172 -0.761219 -0.709417 -0.703046 -0.687284 -0.684922 -0.676120 -0.654336 -0.650225 -0.599485 -0.576002 -0.570530 -0.561154 -0.547554 -0.542123 -0.530319 -0.502061 -0.495342 -0.481491 -0.478235 -0.459045 -0.447341 -0.431512 -0.422714 -0.408306 -0.400700 -0.398976 -0.394082 -0.385312 -0.384997 -0.382203 -0.377632 -0.372690 -0.368778 -0.361023 -0.357447 -0.348104 -0.346613 -0.331723 -0.331082 -0.321281 -0.317592 -0.314881 -0.312638 -0.304711 -0.295391 -0.281842 -0.253539 -0.234241 -0.233494 -0.230410 -0.226988 -0.213325 -0.207442 -0.200205 -0.172355 -0.072793 -0.064996 -0.058920 -0.045613 -0.035727 -0.009442 -0.002262 0.024312 0.050906 0.073891 0.078897 0.089122 0.098506 0.100372 0.107605 0.115748 0.123612 0.125918 0.128234 0.133078 0.135943 0.137558 0.141350 0.144677 0.150583 0.154080 0.159530 0.163416 0.169372 0.172653 0.179844 0.187720 0.191641 0.198690 0.206834 0.209579 0.211788 0.221113 0.223368 0.236776 0.243308 0.248245 0.251810 0.255958 0.260121 0.262107 0.265837 0.276456 0.283430 0.289747 0.292450 0.299748 0.305937 0.307450 0.311616 0.317093 0.324005 0.326605 0.337109 0.341311 0.341938 0.343630 0.345265 0.351435 0.357516 0.359513 0.361898 0.364301 0.367742 0.376493 0.378592 0.382326 0.386035 0.393489 0.400025 0.401310 0.404799 0.405638 0.413855 0.417866 0.420867 0.426986 0.430558 0.437311 0.444128 0.445199 0.448247 0.455089 0.464187 0.465029 0.473076 0.481887 0.490455 0.492292 0.502333 0.509172 0.509265 0.516884 0.530090 0.549137 0.555373 0.557891 0.575004 0.585502 0.598524 0.610055 0.616761 0.620413 0.626026 0.629182 0.642364 0.648067 0.657052 0.661643 0.676372 0.682272 0.691281 0.697741 0.708785 0.727337 0.735225 0.743927 0.785390 0.788608 0.796750 0.802564 0.824525 0.853557 0.862680 0.867910 0.890256 0.895687 0.902908 0.913007 0.918811 0.939655 0.950478 0.959309 0.969210 0.975321 0.985230 0.987226 1.008541 1.020694 1.027812 1.033337 1.042781 1.056292 1.061263 1.100877 1.126287 1.128107 1.135556 1.146740 1.166740 1.185209 1.203033 1.209184 1.215018 1.217582 1.220100 1.250073 1.297794 1.313954 1.353805 1.392868 1.411144 1.442188 1.463730 1.479104 1.498654 1.534636 1.739040 22.266944 22.337538 22.436249 22.449855 22.507823 22.537488 22.574392 22.574721 22.579910 22.596917 22.607856 22.621388 22.643263 22.677394 22.693934 22.711282 22.715007 22.720008 22.773567 22.777040 22.799816 31.484822 31.538706 31.559511 41.581757</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="284">29.117116 22.044164 22.047072 22.045054 15.955543 15.957387 15.957795 15.955470 15.953935 15.954439 15.951801 15.955947 15.954040 15.954118 15.954925 15.955201 15.954199 15.954247 15.953941 15.954189 15.954648 15.954754 15.954821 15.954877 15.954591 2.303445 2.128514 1.851412 1.956629 1.533357 1.621299 1.584958 1.615784 1.652201 1.641365 1.586901 1.610134 1.606256 1.741561 1.677005 1.691048 1.371042 1.635389 1.456982 1.605239 1.570269 1.286479 1.333448 1.242981 1.383321 1.495020 1.531290 1.286090 1.374555 1.334928 1.227847 1.323278 1.360626 1.382748 1.352037 1.193398 1.430018 1.197007 1.113324 1.418428 1.569192 1.836041 1.059614 1.206379 1.184847 1.505710 1.378925 1.476936 1.591733 1.297763 1.361920 1.238905 1.516942 1.377730 1.167613 1.296691 1.134766 1.866069 2.396703 1.689726 1.485489 1.716348 1.597499 1.534720 1.349808 1.396975 1.805099 1.616309 1.870812 1.270927 1.386236 1.439666 1.221494 1.196759 1.320571 1.621404 1.619957 1.084708 1.942100 1.427500 1.559772 1.584898 1.285960 1.264239 1.355501 1.244027 1.330004 1.425175 1.394469 1.426941 1.181751 1.453018 1.125104 1.663807 1.382688 1.500281 1.497009 1.024670 1.302122 1.467018 1.394501 1.684744 1.254247 1.509010 1.383337 1.430364 1.430013 1.616926 1.389057 1.617443 1.401909 1.841540 1.496918 1.843960 1.562076 1.420000 1.395972 1.347768 1.393945 1.413941 1.683622 1.824446 1.556814 1.708839 1.587569 1.578906 1.598840 1.681398 1.514730 1.602989 2.024160 1.970567 1.781621 2.085218 1.891260 1.756993 1.850097 2.007865 1.689640 2.124901 2.193970 2.189832 1.898360 2.273099 1.831275 2.146078 2.333512 2.049543 1.917163 1.879352 1.817976 2.285133 1.999168 1.931062 1.919578 2.382870 2.052830 1.958572 2.230178 2.707822 1.662859 2.286351 1.863536 2.265307 2.265404 2.097882 2.214871 3.167573 2.870634 2.541179 2.611357 3.428096 2.457081 2.259398 2.280918 2.269520 2.513568 2.095598 2.097633 2.342374 2.278293 2.012303 2.456448 2.241114 2.482995 2.503477 2.594752 2.206041 2.672942 2.656235 2.594394 2.729549 2.904024 2.902244 2.864294 2.935139 2.868527 2.870131 2.971917 2.929453 2.938956 2.933016 3.017240 2.920073 2.917249 2.927036 2.989518 3.102593 2.986874 2.963107 2.846178 2.565586 2.673599 2.691369 2.697107 2.808758 2.600943 2.943482 2.889879 2.562121 2.648291 2.777487 2.760957 2.739615 2.714159 2.710320 2.776488 3.401595 3.754581 3.082095 3.226609 3.057897 4.276835 5.209749 57.410303 57.409561 57.406140 57.407352 57.409207 57.411104 57.407390 57.404159 57.407043 57.399723 57.405721 57.396455 57.391998 57.398348 57.395863 57.398617 57.398429 57.396799 57.385124 57.382412 57.378949 80.071042 80.072519 80.068489 105.842825</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.043303156949D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6376.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Dec  6 04:28:52 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">O N N N C C 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="42">-0.198010 -0.371197 -0.046760 -0.642368 0.471399 0.108022 0.142145 0.120199 0.058188 0.334367 -0.356361 -0.355335 -0.406600 -0.406411 0.326958 -0.326047 -0.784101 -0.359281 -0.248640 -0.397735 -0.393688 -0.201721 -0.396279 -0.396181 0.408351 0.254171 0.254381 0.254045 0.254467 0.268444 0.250586 0.251539 0.267280 0.263460 0.245182 0.249825 0.235666 0.234404 0.228492 0.229093 0.288195 0.287859</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="81">-9.99016 -9.95673 -9.95016 -9.94690 -9.92172 -9.92060 -9.91525 -9.91420 -9.91375 -9.91123 -9.91086 -9.90936 -9.90910 -9.90811 -9.90785 -9.90670 -9.90622 -9.90413 -9.90387 -9.90002 -0.95516 -0.90233 -0.84729 -0.83935 -0.78633 -0.77617 -0.76122 -0.70942 -0.70305 -0.68728 -0.68492 -0.67612 -0.65434 -0.65022 -0.59949 -0.57600 -0.57053 -0.56115 -0.54755 -0.54212 -0.53032 -0.50206 -0.49534 -0.48149 -0.47824 -0.45904 -0.44734 -0.43151 -0.42271 -0.40831 -0.40070 -0.39898 -0.39408 -0.38531 -0.38500 -0.38220 -0.37763 -0.37269 -0.36878 -0.36102 -0.35745 -0.34810 -0.34661 -0.33172 -0.33108 -0.32128 -0.31759 -0.31488 -0.31264 -0.30471 -0.29539 -0.28184 -0.25354 -0.23424 -0.23349 -0.23041 -0.22699 -0.21332 -0.20744 -0.20020 -0.17235</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="284">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="284">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="284">1.13252 0.85916 0.97375 0.86207 1.25823 1.08800 1.02954 0.38701 0.26878 0.37608 1.15924 0.83088 0.82072 0.78657 0.96530 0.97879 1.12936 0.15439 0.07815 0.44505 1.15973 0.83029 0.88488 0.74498 0.95256 1.09777 0.88997 -0.05224 0.24006 0.30043 1.15902 0.83142 0.81067 0.75508 0.94999 1.12127 1.08475 0.19414 0.41906 0.36755 1.17434 0.81399 0.75800 0.36358 0.78838 0.84911 0.94165 -0.16350 0.17156 -0.16334 1.17450 0.81415 0.78258 0.29685 0.90112 0.85083 0.76350 0.06868 0.05373 0.19055 1.17429 0.81380 0.74961 0.46967 0.89833 0.92338 0.80791 -0.04770 -0.19052 0.23991 1.17451 0.81384 0.78646 0.24242 0.91339 0.82896 0.75279 0.10209 0.09251 0.17730 1.17438 0.81384 0.76383 0.40434 0.92649 0.87416 0.77853 -0.05406 0.05264 0.21734 1.17439 0.81384 0.75609 0.46310 0.91363 0.76430 0.91405 -0.11504 0.22202 -0.26625 1.17438 0.81399 0.75233 0.54480 0.92777 0.76773 0.92150 0.08100 0.24860 0.13799 1.17439 0.81399 0.75267 0.54833 0.92799 0.76393 0.92309 0.07043 0.22888 0.14744 1.17437 0.81399 0.74925 0.57013 0.91947 0.77000 0.92724 0.08868 0.24371 0.13857 1.17437 0.81399 0.74921 0.57146 0.91990 0.77030 0.92639 0.08991 0.24700 0.13297 1.17430 0.81392 0.74783 0.44340 0.89731 0.85340 0.86915 -0.12384 -0.01890 -0.01517 1.17439 0.81400 0.75529 0.55943 0.92561 0.94565 0.73658 0.02873 0.16393 0.21950 1.17416 0.81426 0.72565 0.71829 0.93129 0.88393 0.93078 0.19270 0.19025 0.20755 1.17439 0.81402 0.75475 0.54678 0.90998 0.94682 0.75574 0.08092 0.13590 0.23220 1.17440 0.81415 0.75384 0.54052 0.92559 0.92484 0.75682 0.03413 0.07516 0.24609 1.17439 0.81400 0.75144 0.55708 0.92203 0.83756 0.84978 0.07168 0.20090 0.19967 1.17439 0.81400 0.75160 0.55827 0.92390 0.83537 0.85009 0.08197 0.18480 0.20251 1.17444 0.81413 0.75846 0.52606 0.94439 0.91213 0.74023 0.14676 -0.05127 0.24109 1.17431 0.81413 0.74271 0.54576 0.91994 0.85096 0.86370 0.15740 0.18962 0.17475 1.17431 0.81413 0.74278 0.54625 0.91724 0.85413 0.86302 0.14865 0.20056 0.17188 1.17445 0.81411 0.76944 0.31592 0.82729 0.85021 0.87584 -0.06555 -0.00403 -0.05814 0.51387 0.23849 0.51351 0.24050 0.51636 0.24555 0.51636 0.24755 0.50999 0.21927 0.50633 0.24294 0.50565 0.24455 0.50657 0.22889 0.51224 0.22858 0.51744 0.25199 0.51719 0.24929 0.51537 0.25260 0.51551 0.25287 0.51532 0.26785 0.51522 0.26728 0.49524 0.19700 0.49531 0.19733</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">O N N N C C 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="42">-0.235132 -0.348455 -0.048439 -0.692970 0.466226 0.103505 0.161313 0.115737 0.048498 0.359875 -0.370088 -0.351141 -0.395408 -0.395498 0.358587 -0.323120 -0.768850 -0.351491 -0.245539 -0.378516 -0.376896 -0.206423 -0.433284 -0.432946 0.500469 0.247643 0.245988 0.238095 0.236084 0.270746 0.250730 0.249796 0.264541 0.259184 0.230568 0.233521 0.232027 0.231612 0.216837 0.217499 0.307755 0.307361</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.96813686e+00 6.33123091e-01 5.38312212e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.0025 1.6092 0.1368</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2567</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-83.8219 -149.0249 -139.0575</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.1848 -0.2860 -7.1665</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">40.1462 -25.0568 -15.0894 1.1848 -0.2860 -7.1665</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">367.2941 -4.1533 -2.3589 -5.1268 -75.4392 -15.2839 28.9539 -1.0289 1.3678 -39.6291</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10733.2934 -1305.8544 -539.1701 -15.9036 -52.4578 51.5679 39.2567 -0.7416 16.9080 -2988.6121 -2974.3661 -314.7297 -221.5790 27.1985 -9.5752</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1048.5724328</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.615E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.414E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">29.8477227,-18.6291058,-11.2186169,0.8808346,-0.2125986,-5.3280807</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H17N3O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.9681369 0.6331231 0.0538312</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.98190403"
                        y3="-1.99769039"
                        z3="-0.14718696">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000088331 0.000156407 0.000013395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000067087 -0.000016811 0.000015493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000050554 -0.000021050 -0.000004736</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000008084 0.000017219 0.000008196</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000061602 0.000009451 -0.000007192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000070413 0.000105704 0.000000369</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000030799 0.000073149 0.000009723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000111531 -0.000229340 -0.000024672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000004773 -0.000034793 0.000000076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000024029 -0.000004665 -0.000005633</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000010523 -0.000007141 0.000009509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000005276 0.000007107 -0.000004161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000019720 -0.000001136 0.000019480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000017508 -0.000002957 -0.000012183</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000017989 0.000012273 -0.000005132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000008304 -0.000009971 0.000001420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000008361 -0.000068775 0.000025722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000732 0.000009876 0.000004306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000004691 -0.000014282 0.000002847</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000020777 -0.000015210 0.000006249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000014056 0.000006924 -0.000007209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000007320 0.000010150 0.000004086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000018250 0.000001961 -0.000005132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000015794 -0.000008175 -0.000001965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000008068 0.000005480 -0.000002946</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000007165 -0.000000432 -0.000006181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000008410 0.000000048 0.000007713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000008957 0.000004392 -0.000010674</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000008865 -0.000000027 0.000006715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000003287 -0.000002710 0.000002317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000007137 0.000012360 -0.000011077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000004706 0.000009632 -0.000008716</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000005663 0.000014458 0.000002114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000001394 -0.000001119 0.000003527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000001694 0.000002472 -0.000007026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000006319 -0.000002782 0.000000965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000004394 0.000000768 0.000004171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000001479 -0.000005651 0.000004567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000004046 0.000001073 -0.000004689</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000001793 -0.000002296 -0.000004211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000003431 -0.000006311 -0.000007803</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000003210 -0.000005271 -0.000011620</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.83987864"
                        y3="0.34504919"
                        z3="0.04580566"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.79423568"
                        y3="1.75398612"
                        z3="0.16352555"/>
                  <atom elementType="N"
                        id="a4"
                        x3="8.20773424"
                        y3="-0.35001362"
                        z3="-0.04289666"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.38530046"
                        y3="0.24616414"
                        z3="0.03520161"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.47694684"
                        y3="1.60382411"
                        z3="0.1577564"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.04447665"
                        y3="-0.70911265"
                        z3="-0.05617472"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.58088961"
                        y3="-0.88827854"
                        z3="-0.05955982"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.6005539"
                        y3="0.60530338"
                        z3="0.05293558"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.45997585"
                        y3="0.04995341"
                        z3="0.01435159"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.32533149"
                        y3="0.41777666"
                        z3="-1.1720053"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.31130348"
                        y3="-0.0369247"
                        z3="1.22941587"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.73025812"
                        y3="0.3202755"
                        z3="-1.1788877"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.71645765"
                        y3="-0.12839433"
                        z3="1.21644409"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.94307416"
                        y3="-0.05107108"
                        z3="0.00254413"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.89604183"
                        y3="-1.839829"
                        z3="-0.16240327"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.60347161"
                        y3="2.82918018"
                        z3="0.28258526"/>
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                        id="a18"
                        x3="-6.01484621"
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                        z3="0.05293968"/>
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                        x3="-6.29013754"
                        y3="-1.67062058"
                        z3="-0.16149786"/>
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                        id="a20"
                        x3="4.73046435"
                        y3="0.692391"
                        z3="-0.92122072"/>
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                        id="a21"
                        x3="4.63831554"
                        y3="-0.89749479"
                        z3="0.91140393"/>
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                        id="a22"
                        x3="-6.84760155"
                        y3="-0.3642844"
                        z3="-0.05342074"/>
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                        id="a23"
                        x3="6.13251887"
                        y3="0.60232919"
                        z3="-0.9414547"/>
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                        id="a24"
                        x3="6.03932598"
                        y3="-1.00305276"
                        z3="0.90200339"/>
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                        id="a25"
                        x3="6.81689576"
                        y3="-0.25173277"
                        z3="-0.02759792"/>
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                        x3="-0.22337262"
                        y3="0.59920309"
                        z3="-2.10263656"/>
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                        x3="-0.24725576"
                        y3="-0.18593707"
                        z3="2.15957992"/>
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                        id="a28"
                        x3="2.26566903"
                        y3="0.41592654"
                        z3="-2.12950778"/>
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                        id="a29"
                        x3="2.24592789"
                        y3="-0.31534821"
                        z3="2.15685974"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.43366362"
                        y3="-2.82902327"
                        z3="-0.24412567"/>
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                        id="a31"
                        x3="-0.9711651"
                        y3="2.97265315"
                        z3="-0.61167243"/>
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                        id="a32"
                        x3="-0.92047216"
                        y3="2.75570209"
                        z3="1.14764682"/>
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                        id="a33"
                        x3="-2.26142413"
                        y3="3.70098198"
                        z3="0.40563938"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.41991854"
                        y3="1.77462867"
                        z3="0.13769141"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.23903508"
                        y3="1.38118998"
                        z3="-1.61821316"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.07057106"
                        y3="-1.51552733"
                        z3="1.61625796"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.9500625"
                        y3="-2.54070018"
                        z3="-0.24379437"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.9359621"
                        y3="-0.23728747"
                        z3="-0.05319252"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.70758578"
                        y3="1.2008552"
                        z3="-1.65872175"/>
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                        id="a40"
                        x3="6.53973858"
                        y3="-1.67891805"
                        z3="1.6064018"/>
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                        id="a41"
                        x3="8.69471432"
                        y3="-0.95662101"
                        z3="0.61013199"/>
                  <atom elementType="H"
                        id="a42"
                        x3="8.76018484"
                        y3="0.17591954"
                        z3="-0.71355012"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a42" order="S"/>
                  <bond atomRefs2="a4 a41" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">310.2441999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H17N3O/c1-14-23-20-5-3-2-4-19(20)21(25)24(14)18-12-8-16(9-13-18)15-6-10-17(22)11-7-15/h2-13H,22H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,19,22,16,18,20,21,13,14,23,24,11,12,6,15,10,25,5,7,9,8,4,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,25.1/rA:42O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s2s3;;s1s2s7;s3s7;;s5;s5;s10s11;s10s12;s10;s7;s6;s9;s16;s15;s15;s18s19;s20;s21;s4s23s24;s11;s12;s13;s14;s16;s17;s17;s17;s18;s20;s21;s19;s22;s23;s24;s4;s4;/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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000220274</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Dec-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">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H17N3O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.9819"
                        y3="-1.99769"
                        z3="-0.14719"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.83988"
                        y3="0.34505"
                        z3="0.04581"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.79424"
                        y3="1.75399"
                        z3="0.16353"/>
                  <atom elementType="N"
                        id="a4"
                        x3="8.20773"
                        y3="-0.35001"
                        z3="-0.0429"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.3853"
                        y3="0.24616"
                        z3="0.0352"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.47695"
                        y3="1.60382"
                        z3="0.15776"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.04448"
                        y3="-0.70911"
                        z3="-0.05618"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.58089"
                        y3="-0.88828"
                        z3="-0.05956"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.60055"
                        y3="0.6053"
                        z3="0.05294"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.45998"
                        y3="0.04995"
                        z3="0.01435"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.32533"
                        y3="0.41778"
                        z3="-1.1720"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.3113"
                        y3="-0.03693"
                        z3="1.22942"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.73026"
                        y3="0.32028"
                        z3="-1.17889"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.71646"
                        y3="-0.12839"
                        z3="1.21644"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.94307"
                        y3="-0.05107"
                        z3="0.00254"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.89604"
                        y3="-1.83983"
                        z3="-0.1624"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.60347"
                        y3="2.82918"
                        z3="0.28259"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-6.01485"
                        y3="0.76177"
                        z3="0.05294"/>
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                        id="a19"
                        x3="-6.29014"
                        y3="-1.67062"
                        z3="-0.1615"/>
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                        id="a20"
                        x3="4.73046"
                        y3="0.69239"
                        z3="-0.92122"/>
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                        id="a21"
                        x3="4.63832"
                        y3="-0.8975"
                        z3="0.9114"/>
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                        id="a22"
                        x3="-6.8476"
                        y3="-0.36428"
                        z3="-0.05342"/>
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                        id="a23"
                        x3="6.13252"
                        y3="0.60233"
                        z3="-0.94146"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.03933"
                        y3="-1.00305"
                        z3="0.9020"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.8169"
                        y3="-0.25173"
                        z3="-0.0276"/>
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                        id="a26"
                        x3="-0.22337"
                        y3="0.5992"
                        z3="-2.10264"/>
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                        id="a27"
                        x3="-0.24726"
                        y3="-0.18594"
                        z3="2.15958"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.26567"
                        y3="0.41593"
                        z3="-2.12951"/>
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                        id="a29"
                        x3="2.24593"
                        y3="-0.31535"
                        z3="2.15686"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.43366"
                        y3="-2.82902"
                        z3="-0.24413"/>
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                        id="a31"
                        x3="-0.97117"
                        y3="2.97265"
                        z3="-0.61167"/>
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                        id="a32"
                        x3="-0.92047"
                        y3="2.7557"
                        z3="1.14765"/>
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                        id="a33"
                        x3="-2.26142"
                        y3="3.70098"
                        z3="0.40564"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.41992"
                        y3="1.77463"
                        z3="0.13769"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.23904"
                        y3="1.38119"
                        z3="-1.61821"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.07057"
                        y3="-1.51553"
                        z3="1.61626"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.95006"
                        y3="-2.5407"
                        z3="-0.24379"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.93596"
                        y3="-0.23729"
                        z3="-0.05319"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.70759"
                        y3="1.20086"
                        z3="-1.65872"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.53974"
                        y3="-1.67892"
                        z3="1.6064"/>
                  <atom elementType="H"
                        id="a41"
                        x3="8.69471"
                        y3="-0.95662"
                        z3="0.61013"/>
                  <atom elementType="H"
                        id="a42"
                        x3="8.76018"
                        y3="0.17592"
                        z3="-0.71355"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a42" order="S"/>
                  <bond atomRefs2="a4 a41" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
               </bondArray>
               <formula concise="C21H17N3O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">310.2441999999998</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/C21H17N3O/c1-14-23-20-5-3-2-4-19(20)21(25)24(14)18-12-8-16(9-13-18)15-6-10-17(22)11-7-15/h2-13H,22H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,19,22,16,18,20,21,13,14,23,24,11,12,6,15,10,25,5,7,9,8,4,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,25.1/rA:42O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s2s3;;s1s2s7;s3s7;;s5;s5;s10s11;s10s12;s10;s7;s6;s9;s16;s15;s15;s18s19;s20;s21;s4s23s24;s11;s12;s13;s14;s16;s17;s17;s17;s18;s20;s21;s19;s22;s23;s24;s4;s4;/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-5077.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=000220274-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000220274</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 14 14 14 12 12 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="42">15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 2 2 2 0 0 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="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000222 0.000042 0.074791 0.026651</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">-1.098294e-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">1899.3884922123</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">284</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">668</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">284</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">86</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">86</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.981904"
                                 y3="-1.99769"
                                 z3="-0.147187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.839879"
                                 y3="0.345049"
                                 z3="0.045806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.794236"
                                 y3="1.753986"
                                 z3="0.163526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="8.207734"
                                 y3="-0.350014"
                                 z3="-0.042897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.3853"
                                 y3="0.246164"
                                 z3="0.035202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.476947"
                                 y3="1.603824"
                                 z3="0.157756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.044477"
                                 y3="-0.709113"
                                 z3="-0.056175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.58089"
                                 y3="-0.888279"
                                 z3="-0.05956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.600554"
                                 y3="0.605303"
                                 z3="0.052936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.459976"
                                 y3="0.049953"
                                 z3="0.014352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.325331"
                                 y3="0.417777"
                                 z3="-1.172005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.311303"
                                 y3="-0.036925"
                                 z3="1.229416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.730258"
                                 y3="0.320275"
                                 z3="-1.178888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.716458"
                                 y3="-0.128394"
                                 z3="1.216444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.943074"
                                 y3="-0.051071"
                                 z3="0.002544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.896042"
                                 y3="-1.839829"
                                 z3="-0.162403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.603472"
                                 y3="2.82918"
                                 z3="0.282585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.014846"
                                 y3="0.761766"
                                 z3="0.05294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.290138"
                                 y3="-1.670621"
                                 z3="-0.161498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.730464"
                                 y3="0.692391"
                                 z3="-0.921221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.638316"
                                 y3="-0.897495"
                                 z3="0.911404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.847602"
                                 y3="-0.364284"
                                 z3="-0.053421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.132519"
                                 y3="0.602329"
                                 z3="-0.941455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.039326"
                                 y3="-1.003053"
                                 z3="0.902003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.816896"
                                 y3="-0.251733"
                                 z3="-0.027598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.223373"
                                 y3="0.599203"
                                 z3="-2.102637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.247256"
                                 y3="-0.185937"
                                 z3="2.15958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.265669"
                                 y3="0.415927"
                                 z3="-2.129508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.245928"
                                 y3="-0.315348"
                                 z3="2.15686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.433664"
                                 y3="-2.829023"
                                 z3="-0.244126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.971165"
                                 y3="2.972653"
                                 z3="-0.611672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.920472"
                                 y3="2.755702"
                                 z3="1.147647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.261424"
                                 y3="3.700982"
                                 z3="0.405639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.419919"
                                 y3="1.774629"
                                 z3="0.137691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.239035"
                                 y3="1.38119"
                                 z3="-1.618213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.070571"
                                 y3="-1.515527"
                                 z3="1.616258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.950063"
                                 y3="-2.5407"
                                 z3="-0.243794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.935962"
                                 y3="-0.237287"
                                 z3="-0.053193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.707586"
                                 y3="1.200855"
                                 z3="-1.658722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.539739"
                                 y3="-1.678918"
                                 z3="1.606402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="8.694714"
                                 y3="-0.956621"
                                 z3="0.610132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.760185"
                                 y3="0.17592"
                                 z3="-0.71355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a42" order="S"/>
                           <bond atomRefs2="a4 a41" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                        </bondArray>
                        <formula concise="C21H17N3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">310.2441999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H17N3O/c1-14-23-20-5-3-2-4-19(20)21(25)24(14)18-12-8-16(9-13-18)15-6-10-17(22)11-7-15/h2-13H,22H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,19,22,16,18,20,21,13,14,23,24,11,12,6,15,10,25,5,7,9,8,4,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,25.1/rA:42O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s2s3;;s1s2s7;s3s7;;s5;s5;s10s11;s10s12;s10;s7;s6;s9;s16;s15;s15;s18s19;s20;s21;s4s23s24;s11;s12;s13;s14;s16;s17;s17;s17;s18;s20;s21;s19;s22;s23;s24;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.354961 0.000000 4.178057 2.412151 0.000000 10.322521 10.072016 12.186743 0.000000 2.759944 1.457975 3.729724 8.614044 0.000000 3.648145 1.415240 1.325833 10.863708 2.496647 0.000000 2.433705 2.445794 2.485507 12.257479 3.782920 2.802248 0.000000 1.263826 1.442670 2.916083 10.802056 2.473167 2.503719 1.474516 0.000000 3.697695 2.772924 1.407782 12.844223 4.230563 2.348987 1.431369 2.514455 0.000000 4.893796 4.310084 6.483915 5.761942 2.852110 5.177672 6.548974 5.127970 7.082442 0.000000 3.494004 2.485254 4.532100 7.999792 1.411310 3.320803 4.648675 3.374824 5.079369 2.469706 0.000000 3.316389 2.484838 4.604230 8.004401 1.411220 3.408057 4.591013 3.278878 5.091454 2.469964 2.444130 0.000000 4.496389 3.774436 5.863245 6.610405 2.440306 4.597248 5.972243 4.615138 6.455835 1.424565 1.408323 2.817970 0.000000 4.362527 3.773867 5.917748 6.616020 2.439880 4.658975 5.928336 4.546736 6.465037 1.424659 2.817486 1.408189 2.437029 0.000000 6.238358 5.796665 7.946704 4.275366 4.338691 6.631699 8.014826 6.577756 8.568952 1.486582 3.832421 3.833429 2.535791 2.537194 0.000000 2.918450 3.762602 3.773024 13.188737 4.973651 4.220577 1.419495 2.505185 2.472318 7.596941 5.777440 5.683667 7.043234 6.968169 9.019802 0.000000 4.860719 2.506563 2.443290 10.318574 2.866551 1.509980 4.311935 3.859004 3.739100 4.930280 3.413353 3.574550 4.420889 4.543267 6.256072 5.730504 0.000000 4.890733 4.195718 2.434715 14.266290 5.653136 3.638238 2.461249 3.811477 1.422920 8.504750 6.466580 6.483993 7.854868 7.868875 9.991167 2.840139 4.877208 0.000000 4.320655 4.889857 4.250071 14.558378 6.211269 5.036302 2.445114 3.792225 2.842623 8.919405 7.010489 6.941371 8.326194 8.269387 10.361876 1.404328 6.512316 2.457290 0.000000 7.272658 6.650203 8.658763 3.734899 5.223495 7.344500 8.928164 7.529733 9.382135 2.538334 4.420803 4.968513 3.034155 3.785173 1.423398 9.982863 6.792184 10.789601 11.296666 0.000000 6.793994 6.652833 8.871167 3.735127 5.226127 7.579680 8.738569 7.284215 9.399579 2.539198 4.967129 4.423206 3.782735 3.036745 1.423314 9.640801 7.296810 10.815728 11.008176 2.427909 0.000000 5.133403 5.058685 3.722523 15.055346 6.491675 4.797986 2.824256 4.298772 2.449619 9.317038 7.301631 7.280299 8.678420 8.660908 10.795366 2.449020 6.149147 1.404558 1.424417 11.658527 11.538696 0.000000 8.557735 8.037413 10.054241 2.453748 6.600203 8.736942 10.299264 8.883870 10.779039 3.834874 5.814692 6.245629 4.417673 4.969112 2.472192 11.322553 8.142647 12.189041 12.652946 1.405090 2.813397 13.046321 0.000000 8.150474 8.039423 10.239412 2.453832 6.602099 8.937372 10.133488 8.674439 10.794201 3.835165 6.242596 5.818148 4.964813 4.421661 2.471754 11.018867 8.572167 12.212230 12.393239 2.812791 1.405012 12.938075 2.446278 0.000000 8.971151 8.677632 10.800720 1.394390 7.219659 9.479080 10.871037 9.419373 11.449854 4.367554 6.625581 6.629402 5.246575 5.251411 2.880977 11.820877 8.971668 12.871957 13.184290 2.458278 2.458647 13.664986 1.425808 1.425922 0.000000 3.695953 2.700647 4.384071 8.730814 2.172835 3.346227 4.527751 3.456104 4.879164 3.461745 1.095476 3.434110 2.178942 3.912626 4.713165 5.616691 3.544962 6.181755 6.762082 5.093616 5.912746 7.000572 6.461093 7.128568 7.388861 0.000000 3.407730 2.699340 4.508725 8.738689 2.172268 3.490282 4.427434 3.296015 4.900532 3.462189 3.433917 1.095170 3.913078 2.179218 4.714855 5.453272 3.801758 6.212984 6.641394 5.919501 5.092452 6.963745 7.137178 6.462994 7.395290 4.333995 0.000000 5.272288 4.646777 6.615955 6.344190 3.426722 5.397692 6.736644 5.429067 7.207215 2.183536 2.163730 3.912415 1.095214 3.434139 2.752711 7.761961 5.158705 8.570275 9.023779 2.758914 4.074516 9.379263 4.049536 5.044210 5.057417 2.495925 5.007325 0.000000 5.100340 4.646127 6.688730 6.354783 3.426381 5.475873 6.679953 5.342185 7.221386 2.183942 3.912481 2.163434 3.434697 1.095296 2.755218 7.662295 5.312141 8.592266 8.948518 4.082039 2.759271 9.358420 5.054431 4.054315 5.066523 5.007711 2.496542 4.348345 0.000000 2.590683 4.109320 4.645322 12.883746 5.091567 4.862138 2.163518 2.689484 3.451187 7.475131 5.835298 5.699285 6.984683 6.873912 8.828794 1.094978 6.348439 3.934736 2.189799 9.840735 9.347025 3.455199 11.131247 10.692581 11.544020 5.738758 5.503610 7.678895 7.529957 0.000000 5.093295 2.844511 3.171090 9.778334 2.862765 2.175567 4.827963 4.219341 4.383893 4.550474 2.919292 3.753916 3.828123 4.492418 5.802578 6.226274 1.104578 5.546931 7.074894 6.148495 6.983128 6.780804 7.495967 8.200270 8.449361 2.900937 4.263868 4.395198 5.368930 6.766346 0.000000 5.039640 2.805461 3.198507 9.715298 2.796735 2.174700 4.818043 4.182456 4.400638 4.475809 3.521179 3.053313 4.286075 3.908471 5.730909 6.216132 1.104636 5.579141 7.080926 6.361646 6.655958 6.804980 7.664597 7.913746 8.384076 3.962421 3.182840 5.134763 4.525036 6.743049 1.773370 0.000000 5.732243 3.401392 2.489764 11.234546 3.948776 2.122727 4.779277 4.623828 3.896044 5.981199 4.467628 4.611885 5.465659 5.580777 7.261968 6.161531 1.099128 4.780331 6.738420 7.726492 8.307117 6.145743 9.048458 9.553888 9.910981 4.479524 4.716071 6.141102 6.286009 6.912437 1.797263 1.800634 0.000000 5.831597 4.798844 2.625891 14.782251 6.226021 3.946721 3.442279 4.676337 2.164393 9.046671 7.003910 7.055703 8.382954 8.425309 10.523453 3.934026 4.932670 1.094147 3.460651 11.252714 11.402782 2.189608 12.653163 12.787982 13.392040 6.693122 6.784808 9.078860 9.140129 5.028380 5.629008 5.676833 4.590829 0.000000 7.230548 6.387155 8.236930 4.607522 5.040490 6.950399 8.684809 7.354676 9.029567 2.757265 4.055163 5.054416 2.759078 4.083812 2.183075 9.795100 6.312258 10.407618 11.058890 1.096241 3.427943 11.331760 2.156364 3.908600 3.441201 4.556233 6.070784 2.255511 4.593680 9.738055 5.540042 6.013300 7.192592 10.809778 0.000000 6.322553 6.392299 8.640332 4.607313 5.045600 7.397809 8.324743 6.887942 9.062577 2.758776 5.053602 4.058079 4.081676 2.761492 2.182879 9.147074 7.269795 10.456848 10.513266 3.427705 1.095955 11.104940 3.908816 2.156104 3.441183 6.061371 4.550455 4.584643 2.249889 8.803881 7.108202 6.585856 8.292872 11.093316 4.345245 0.000000 4.998679 5.875832 5.345043 15.316601 7.137266 6.111226 3.439817 4.674838 3.937712 9.763552 7.908573 7.820913 9.187358 9.113731 11.176733 2.171830 7.595967 3.445136 1.095131 12.138636 11.761171 2.187128 13.472910 13.130173 13.957624 7.652624 7.499916 9.860389 9.761228 2.532863 8.141229 8.145180 7.833498 4.364476 11.935919 11.223420 0.000000 6.209562 6.124634 4.600655 16.144093 7.566640 5.764983 3.919985 5.394500 3.441826 10.400125 8.362405 8.348809 9.747506 9.736172 11.880626 3.438194 7.043891 2.167962 2.185157 12.730127 12.628491 1.095744 14.121477 14.028809 14.752887 8.023962 8.000950 10.431253 10.419276 4.361151 7.689214 7.721211 6.922490 2.526387 12.381410 12.189249 2.512775 0.000000 9.382039 8.757681 10.673088 2.695650 7.354580 9.371106 11.037345 9.653890 11.452445 4.708072 6.448510 7.126421 5.077347 5.911416 3.459718 12.088379 8.688717 12.844565 13.395069 2.170589 3.910307 13.739351 1.096999 3.443994 2.186899 6.971172 8.054344 4.535237 6.063327 11.931825 7.949767 8.275296 9.537052 13.262266 2.475461 5.005804 14.231396 14.801334 0.000000 8.706038 8.760702 10.984433 2.695993 7.357362 9.704411 10.757802 9.305182 11.477676 4.708300 7.122818 6.452261 5.906414 5.081361 3.459034 11.572884 9.401453 12.883625 12.951111 3.909662 2.170035 13.553751 3.444052 1.096989 2.187151 8.042791 6.971248 6.050874 4.538628 11.187617 9.108822 8.690861 10.384875 13.492103 5.005561 2.474588 13.643337 14.641669 4.356868 0.000000 10.753954 10.629697 12.787522 1.015662 9.177357 11.470246 12.759005 11.295681 13.398292 6.343509 8.666692 8.456414 7.303061 7.053342 4.875168 13.641316 10.976894 14.820070 15.021684 4.558460 4.068000 15.567747 3.376772 2.671784 2.104701 9.450502 9.107885 7.121947 6.662615 13.288715 10.505295 10.320953 11.906807 15.366687 5.503086 4.765224 15.747938 16.659437 3.708245 2.481569 0.000000 10.974417 10.628574 12.683574 1.015669 9.176353 11.360952 12.852035 11.409654 13.389594 6.343370 8.450766 8.672026 7.046790 7.309690 4.875333 13.815192 10.744183 14.806494 15.173223 4.067987 4.558783 15.631078 2.671777 3.376842 2.104706 9.100167 9.461491 6.651412 7.135555 13.539856 10.125772 10.189919 11.625597 15.287774 4.765699 5.502861 15.950316 16.714309 2.481331 3.708501 1.743293 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H17N3O</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="-2.03776"
                                 y3="-1.986702"
                                 z3="-0.372331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.898009"
                                 y3="0.321623"
                                 z3="0.072582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.853734"
                                 y3="1.70801"
                                 z3="0.340062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="8.150295"
                                 y3="-0.351551"
                                 z3="-0.082088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.443334"
                                 y3="0.225655"
                                 z3="0.052603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.536305"
                                 y3="1.560431"
                                 z3="0.319236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.101571"
                                 y3="-0.717177"
                                 z3="-0.144489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.63782"
                                 y3="-0.893728"
                                 z3="-0.165952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.658924"
                                 y3="0.57732"
                                 z3="0.105418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.402134"
                                 y3="0.035178"
                                 z3="0.013114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.268056"
                                 y3="0.527182"
                                 z3="-1.128415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.252621"
                                 y3="-0.184138"
                                 z3="1.209866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.673076"
                                 y3="0.432147"
                                 z3="-1.144588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.657868"
                                 y3="-0.272518"
                                 z3="1.188291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.885332"
                                 y3="-0.062763"
                                 z3="-0.008269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.952028"
                                 y3="-1.830514"
                                 z3="-0.372896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.664038"
                                 y3="2.765864"
                                 z3="0.576371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.073357"
                                 y3="0.731706"
                                 z3="0.12111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.346278"
                                 y3="-1.663537"
                                 z3="-0.354915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.672746"
                                 y3="0.776732"
                                 z3="-0.845698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.580654"
                                 y3="-1.001791"
                                 z3="0.804488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.905009"
                                 y3="-0.376962"
                                 z3="-0.10691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.074898"
                                 y3="0.690532"
                                 z3="-0.874343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.981766"
                                 y3="-1.104567"
                                 z3="0.784939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.759357"
                                 y3="-0.256638"
                                 z3="-0.057452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.280107"
                                 y3="0.807571"
                                 z3="-2.034487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.306507"
                                 y3="-0.433161"
                                 z3="2.11803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.20912"
                                 y3="0.630311"
                                 z3="-2.078869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.186795"
                                 y3="-0.559475"
                                 z3="2.103477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.48869"
                                 y3="-2.804723"
                                 z3="-0.560543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.031184"
                                 y3="3.005564"
                                 z3="-0.296631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.981627"
                                 y3="2.599982"
                                 z3="1.429025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.322874"
                                 y3="3.618745"
                                 z3="0.792267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.479414"
                                 y3="1.729166"
                                 z3="0.314371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.18122"
                                 y3="1.536351"
                                 z3="-1.46467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.012936"
                                 y3="-1.692775"
                                 z3="1.438015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.00535"
                                 y3="-2.520187"
                                 z3="-0.531228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.993484"
                                 y3="-0.251626"
                                 z3="-0.093899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.649964"
                                 y3="1.36347"
                                 z3="-1.52231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.482258"
                                 y3="-1.85212"
                                 z3="1.412679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="8.637331"
                                 y3="-1.024715"
                                 z3="0.502048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.702776"
                                 y3="0.244168"
                                 z3="-0.691569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a42" order="S"/>
                           <bond atomRefs2="a4 a41" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                        </bondArray>
                        <formula concise="C21H17N3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">310.2441999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H17N3O/c1-14-23-20-5-3-2-4-19(20)21(25)24(14)18-12-8-16(9-13-18)15-6-10-17(22)11-7-15/h2-13H,22H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,19,22,16,18,20,21,13,14,23,24,11,12,6,15,10,25,5,7,9,8,4,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,25.1/rA:42O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s2s3;;s1s2s7;s3s7;;s5;s5;s10s11;s10s12;s10;s7;s6;s9;s16;s15;s15;s18s19;s20;s21;s4s23s24;s11;s12;s13;s14;s16;s17;s17;s17;s18;s20;s21;s19;s22;s23;s24;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8721605 0.0769607 0.0736499</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 17020 NPrTT= 88147 LenC2= 13331 LenP2D= 41881.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 284 RedAO= T EigKep= 4.90D-04 NBF= 284</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 262 262 262 262 262 MxSgAt= 42 MxSgA2= 42.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.13730873076</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.24336815112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.106059420363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.33763207381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094263922689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.82171466522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.515917408592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.54151840426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.719803739039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.56448386434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022965460088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.57166496825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007181103906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.57227298407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000608015815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.57231415910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041175038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.57232767210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013512996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.57242004397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092371871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.57241936064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000683327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.57242050419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001143548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.57242059482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000090631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.57242067306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.57242067673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.57242067687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.57242067691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.57242067694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-1048.57242068</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">1.043303150127e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.238195045612e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.246930982596e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=830769583.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      264478 IEndB=      264478 NGot=   939524096 MDV=   120328934</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   120328934 LenY=   120247837</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  40470 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523388 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=830517722.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 1.23D+03 2.24D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 2.35D+02 3.06D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 8.20D-01 1.31D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 5.95D-04 2.88D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 1.91D-07 3.42D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">20 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 2.19D-11 3.33D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 3.26D-15 3.26D-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 628 with 129 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 284.03 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">495.961 1.598 202.472 -0.462 -13.382 153.664</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">838.690 -25.371 434.502 -7.879 -41.409 309.907</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">PT4499.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Dec  6 04:56:58 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="86">-18.73467 -14.05965 -14.01558 -13.99418 -10.00479 -9.99016 -9.95673 -9.95016 -9.94691 -9.92172 -9.92060 -9.91525 -9.91420 -9.91376 -9.91123 -9.91087 -9.90936 -9.90911 -9.90810 -9.90786 -9.90669 -9.90621 -9.90413 -9.90387 -9.90002 -0.95517 -0.90233 -0.84728 -0.83936 -0.78633 -0.77617 -0.76122 -0.70942 -0.70305 -0.68728 -0.68492 -0.67612 -0.65434 -0.65022 -0.59949 -0.57600 -0.57053 -0.56115 -0.54755 -0.54212 -0.53032 -0.50206 -0.49534 -0.48149 -0.47823 -0.45905 -0.44734 -0.43151 -0.42272 -0.40831 -0.40070 -0.39898 -0.39408 -0.38531 -0.38500 -0.38220 -0.37763 -0.37269 -0.36878 -0.36102 -0.35745 -0.34811 -0.34661 -0.33173 -0.33109 -0.32128 -0.31759 -0.31488 -0.31264 -0.30472 -0.29539 -0.28184 -0.25354 -0.23424 -0.23350 -0.23041 -0.22698 -0.21333 -0.20745 -0.20021 -0.17235</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="198">-0.07279 -0.06500 -0.05892 -0.04562 -0.03573 -0.00945 -0.00226 0.02431 0.05091 0.07389 0.07889 0.08912 0.09851 0.10037 0.10760 0.11575 0.12360 0.12591 0.12823 0.13307 0.13594 0.13756 0.14134 0.14467 0.15057 0.15408 0.15953 0.16341 0.16937 0.17265 0.17984 0.18772 0.19164 0.19867 0.20683 0.20958 0.21179 0.22111 0.22337 0.23678 0.24331 0.24823 0.25181 0.25595 0.26012 0.26209 0.26583 0.27647 0.28342 0.28971 0.29245 0.29975 0.30593 0.30746 0.31161 0.31710 0.32400 0.32661 0.33710 0.34132 0.34193 0.34364 0.34525 0.35144 0.35752 0.35950 0.36189 0.36430 0.36772 0.37649 0.37861 0.38232 0.38603 0.39345 0.40003 0.40132 0.40480 0.40563 0.41385 0.41784 0.42086 0.42698 0.43054 0.43730 0.44412 0.44520 0.44824 0.45509 0.46420 0.46502 0.47307 0.48190 0.49046 0.49229 0.50233 0.50917 0.50925 0.51688 0.53009 0.54915 0.55537 0.55790 0.57503 0.58549 0.59853 0.61007 0.61676 0.62041 0.62603 0.62919 0.64237 0.64808 0.65707 0.66165 0.67637 0.68228 0.69127 0.69772 0.70878 0.72734 0.73525 0.74394 0.78539 0.78862 0.79675 0.80258 0.82453 0.85355 0.86268 0.86788 0.89025 0.89569 0.90291 0.91300 0.91881 0.93965 0.95046 0.95931 0.96921 0.97532 0.98522 0.98722 1.00853 1.02069 1.02781 1.03334 1.04278 1.05630 1.06125 1.10086 1.12629 1.12811 1.13556 1.14674 1.16673 1.18521 1.20306 1.20918 1.21501 1.21759 1.22009 1.25006 1.29778 1.31395 1.35381 1.39287 1.41116 1.44219 1.46373 1.47911 1.49865 1.53464 1.73903 22.26694 22.33754 22.43625 22.44985 22.50782 22.53749 22.57439 22.57472 22.57991 22.59692 22.60785 22.62139 22.64326 22.67739 22.69393 22.71128 22.71500 22.72001 22.77357 22.77704 22.79982 31.48482 31.53871 31.55951 41.58175</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">O N N N C C 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="42">-0.235080 -0.348403 -0.048407 -0.692991 0.466351 0.103342 0.161377 0.115596 0.048548 0.359978 -0.370212 -0.351163 -0.395518 -0.395483 0.358862 -0.323154 -0.768818 -0.351500 -0.245532 -0.378630 -0.377046 -0.206409 -0.433324 -0.432982 0.500515 0.247680 0.246004 0.238080 0.236083 0.270751 0.250734 0.249791 0.264539 0.259191 0.230598 0.233535 0.232029 0.231608 0.216843 0.217502 0.307756 0.307361</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O N N N C C 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="25">-0.235080 -0.348403 -0.048407 -0.077875 0.466351 0.103342 0.161377 0.115596 0.048548 0.359978 -0.122532 -0.105159 -0.157439 -0.159400 0.358862 -0.052403 -0.003754 -0.092309 -0.013503 -0.148033 -0.143511 0.025199 -0.216481 -0.215480 0.500515</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.96733221e+00 6.25201629e-01 1.23729006e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.95960579e+02 1.59823332e+00 2.02471563e+02 -4.62207161e-01 -1.33819969e+01 1.53664046e+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">-7.9456 -3.7843 -0.0009 -0.0005 0.0005 5.4223 12.5595 24.0464 28.6359</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="120">12.0888 24.0389 28.6016 65.4120 69.3795 91.8914 99.5808 138.5654 151.2926 161.0481 171.3861 188.7087 256.7461 275.4345 296.9542 323.8959 343.9758 362.0485 366.7547 381.7837 388.0640 408.9987 409.4229 413.4717 437.7054 444.8317 465.7436 509.3808 527.7038 531.6560 541.3872 552.2418 603.9989 623.1181 627.2270 635.4618 644.4876 653.1597 692.8692 720.3602 726.9359 742.6525 783.8130 796.0125 814.2270 815.6186 822.4069 834.5741 838.6712 847.0967 860.5978 896.1972 939.8901 951.2112 954.3035 968.4880 979.1240 987.6275 988.1785 1002.0556 1003.7636 1012.0346 1018.9515 1022.7366 1031.3186 1046.4659 1080.6294 1102.6449 1116.2123 1136.2983 1162.8548 1186.2386 1199.3700 1214.0324 1236.1305 1243.9246 1288.4201 1294.6332 1299.9645 1309.0938 1314.7608 1325.7256 1349.4106 1376.6694 1391.5753 1395.7301 1414.9003 1443.5237 1446.1207 1455.5718 1457.7884 1461.7651 1492.8486 1533.5383 1560.0793 1563.8759 1565.1879 1581.9007 1612.7411 1615.9463 1623.5083 1634.2777 1645.7278 2997.5684 3075.9538 3115.6875 3118.2667 3133.1757 3133.3581 3134.5781 3135.7510 3140.1403 3147.0531 3148.1649 3154.4961 3160.4177 3163.3531 3172.8809 3565.6707 3705.8176</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">4.0720 5.8139 6.1737 3.6221 5.2763 5.7610 3.5863 4.9327 2.0737 5.9450 1.6459 5.0042 4.8117 4.0699 4.4502 5.0088 3.5873 4.5917 1.3477 1.0354 5.0170 4.5873 2.7877 2.8938 3.6392 5.8995 3.7769 3.1626 5.1447 3.7697 4.8961 3.5633 4.1750 4.9648 6.2201 5.5407 6.3140 5.8539 4.4827 4.3277 4.2298 3.8185 1.4985 3.5359 1.3188 1.9667 3.3839 2.2752 1.3902 4.3133 2.9557 1.5193 1.3775 1.3653 1.4058 1.3807 1.3734 5.2728 3.8767 1.3294 3.1651 2.8968 1.4376 2.1594 2.1608 1.5500 3.1925 1.8701 1.3725 1.2474 1.1352 1.1170 1.1316 2.1271 3.0838 3.9023 2.1186 2.3522 1.3379 1.4773 3.9582 4.2200 2.6934 6.8930 9.6276 1.2477 3.8789 3.8161 1.4323 1.7815 2.6609 1.0581 2.6055 3.2834 6.6235 7.0913 6.4539 7.5266 8.6939 6.3493 8.3253 2.1977 1.7859 1.0381 1.0968 1.0870 1.0872 1.0860 1.0885 1.0990 1.0881 1.0948 1.0962 1.0900 1.0964 1.0974 1.0955 1.0998 1.0449 1.1040</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="120">0.0004 0.0020 0.0030 0.0091 0.0150 0.0287 0.0210 0.0558 0.0280 0.0908 0.0285 0.1050 0.1869 0.1819 0.2312 0.3096 0.2501 0.3546 0.1068 0.0889 0.4451 0.4521 0.2753 0.2915 0.4108 0.6878 0.4827 0.4835 0.8441 0.6278 0.8455 0.6403 0.8974 1.1358 1.4418 1.3182 1.5452 1.4714 1.2679 1.3231 1.3169 1.2408 0.5424 1.3200 0.5152 0.7708 1.3485 0.9337 0.5761 1.8236 1.2898 0.7190 0.7170 0.7278 0.7543 0.7631 0.7757 3.0302 2.2304 0.7865 1.8789 1.7481 0.8794 1.3308 1.3541 1.0001 2.1965 1.3397 1.0075 0.9489 0.9045 0.9260 0.9591 1.8471 2.7763 3.5576 2.0722 2.3228 1.3321 1.4916 4.0312 4.3699 2.8896 7.6969 10.9846 1.4321 4.5752 4.6851 1.7647 2.2239 3.3317 1.3321 3.4212 4.5496 9.4980 10.2184 9.3155 11.0970 13.3227 9.7686 12.9288 3.4584 2.8498 5.4956 6.1141 6.2173 6.2287 6.2816 6.2967 6.3624 6.3037 6.3602 6.3966 6.3650 6.4281 6.4581 6.4587 6.5232 7.8272 8.9328</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="120">0.1235 1.0576 1.0368 0.4074 0.6039 0.5353 4.1998 2.0682 1.2838 0.4553 0.3630 1.9641 1.0943 5.6928 1.5244 5.7436 6.1597 14.6422 290.4893 0.0485 16.5473 2.8347 1.2851 0.7532 2.3144 0.3168 1.0810 18.4986 6.0318 1.4610 2.1119 2.4577 11.4206 1.2523 6.4505 1.9449 3.7125 19.8935 14.5591 6.6272 5.9901 0.5344 77.5729 1.6602 0.9198 94.4128 16.6368 18.9021 1.3983 9.1028 1.3391 0.8498 0.3894 0.8799 1.5061 0.3626 2.8984 7.0483 0.8785 0.0154 4.5581 12.1554 0.5120 7.5260 0.4180 3.3726 21.8822 13.7734 10.2275 14.0490 0.2066 1.2942 76.7319 9.6274 18.2739 50.2996 13.5657 26.0049 4.9993 11.3903 226.0183 46.5394 1.2098 6.8075 28.4384 30.9297 1.3225 0.4248 15.0084 65.8203 47.3962 24.5201 289.6232 8.8359 223.4963 11.2346 22.1663 1.3277 316.1179 95.4620 66.3460 16.4855 428.8585 15.1245 8.5047 11.4770 43.7560 6.4295 5.8232 14.2574 16.8888 26.8559 6.5828 8.8881 19.8215 0.8679 12.7186 29.5461 130.0540 21.5553</array>
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   </module>
</module>
