<?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-KIMIK2098</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000131447</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="1.2611" y3="2.9800" z3="0.2148"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.4615"
                        y3="-1.8747"
                        z3="-0.0307"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.3332"
                        y3="-2.0024"
                        z3="-0.0631"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.3286"
                        y3="3.8245"
                        z3="0.2223"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.7042"
                        y3="-0.7557"
                        z3="0.0192"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.6823"
                        y3="-0.8190"
                        z3="0.0031"/>
                  <atom elementType="C" id="a7" x3="1.2590" y3="0.5571" z3="0.0910"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.3559"
                        y3="0.4376"
                        z3="0.0607"/>
                  <atom elementType="C" id="a9" x3="2.6569" y3="0.1039" z3="0.0809"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.7354"
                        y3="-1.3260"
                        z3="0.0092"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.7063"
                        y3="-0.1408"
                        z3="0.0186"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.5933"
                        y3="1.7933"
                        z3="0.1477"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.8071"
                        y3="1.7294"
                        z3="0.1313"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.6524"
                        y3="-1.5719"
                        z3="-0.0535"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.1669"
                        y3="-3.2826"
                        z3="-0.1071"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.8717"
                        y3="0.8281"
                        z3="0.1289"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.9692"
                        y3="-1.9929"
                        z3="-0.0134"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.9826"
                        y3="0.4696"
                        z3="0.0376"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.8194"
                        y3="-2.3484"
                        z3="-0.1036"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.0959"
                        y3="0.1529"
                        z3="0.1060"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.1414"
                        y3="-1.2350"
                        z3="0.0359"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.1394"
                        y3="-0.3143"
                        z3="-0.0128"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.0567"
                        y3="-1.7004"
                        z3="-0.0822"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.6423"
                        y3="2.8794"
                        z3="0.1813"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.5899"
                        y3="3.6083"
                        z3="-1.0220"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.0285"
                        y3="-2.9570"
                        z3="-0.1083"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.0861"
                        y3="-3.8697"
                        z3="-0.1301"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.6191"
                        y3="-3.5847"
                        z3="0.7889"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.6347"
                        y3="-3.4888"
                        z3="-1.0388"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.8665"
                        y3="1.9131"
                        z3="0.1877"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.0428"
                        y3="-3.0737"
                        z3="-0.0675"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.0888"
                        y3="1.5485"
                        z3="0.0913"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.7674"
                        y3="-3.4315"
                        z3="-0.1580"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.0215"
                        y3="0.7210"
                        z3="0.1443"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.1042"
                        y3="-1.7397"
                        z3="0.0193"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.1136"
                        y3="0.1671"
                        z3="0.0025"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.9686"
                        y3="-2.2909"
                        z3="-0.1206"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.6816"
                        y3="3.9203"
                        z3="-1.5466"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.1754"
                        y3="2.9366"
                        z3="-1.6577"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.1905"
                        y3="4.4961"
                        z3="-0.8059"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
               </bondArray>
               <formula concise="C 21 H 15 N 3 O 1"/>
               <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/C21H15N3O/c1-24-16-10-6-4-8-13(16)18-20(24)19-17(14(11-22)21(18)25-2)12-7-3-5-9-15(12)23-19/h3-10,23H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,25,22,20,23,21,18,16,19,17,24,11,9,13,14,10,8,7,6,5,12,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:40ONNN1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;s6;s7;s2s9;s8;s1s7;s8s12;s3s11;s2;s9;s10;s11;s14;s16;s17s20;s18;s19s22;s4s13;s1;s3;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;/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-7497.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=000131447.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000131447</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 2 2 2 3 3 3 4 5 5 6 7 7 8 8 9 9 10 11 11 12 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">12 25 5 10 15 6 14 26 24 6 7 8 9 12 11 13 10 16 17 14 18 13 24 19 27 28 29 20 30 21 31 22 32 23 33 21 34 35 23 36 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.3633 1.4257 1.3521 1.3876 1.4404 1.3522 1.3877 1.0031 1.1687 1.388 1.427 1.4269 1.4696 1.4052 1.4697 1.4053 1.4338 1.4151 1.4027 1.4339 1.4149 1.402 1.4222 1.4026 1.0909 1.0928 1.0926 1.3982 1.0866 1.3967 1.0847 1.3983 1.0854 1.3969 1.0857 1.3904 1.0867 1.0872 1.3903 1.0868 1.0871 1.0943 1.0946 1.0934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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">12 5 5 10 6 6 14 2 2 6 3 3 5 5 5 9 6 6 11 7 7 10 2 2 9 8 8 14 1 1 7 8 8 12 3 3 11 2 2 2 27 27 28 9 9 20 10 10 21 11 11 22 14 14 23 16 16 21 17 17 20 18 18 23 19 19 22 1 1 1 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 2 2 2 3 3 3 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">25 10 15 15 14 26 26 6 7 7 5 8 8 9 12 12 11 13 13 10 16 16 9 17 17 14 18 18 7 13 13 12 24 24 11 19 19 27 28 29 28 29 29 20 30 30 21 31 31 22 32 32 23 33 33 21 34 34 20 35 35 23 36 36 22 37 37 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">116.9924 100.7122 134.133 125.1547 100.7056 133.5394 125.755 121.4198 123.0563 115.5239 121.4197 123.0547 115.5256 94.9203 128.8415 136.2382 94.9346 128.8425 136.2229 111.098 131.1883 117.7138 110.2132 128.2465 121.5403 111.0809 131.1994 117.7197 122.3905 121.9737 115.6358 115.6308 121.0465 123.3227 110.2242 128.2397 121.5361 110.7813 109.2231 109.2268 106.9111 106.9099 113.7549 120.2595 120.5798 119.1603 118.6617 122.2927 119.0455 120.26 121.1804 118.5596 118.6595 120.945 120.3955 120.7635 119.5187 119.7179 121.0612 119.3919 119.5468 120.7643 119.5227 119.713 121.0605 119.3734 119.5661 110.4932 110.9009 108.2431 109.9089 108.6119 108.6157</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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A74 A75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0034</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9954</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="107">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 D107</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">25 25 12 12 12 10 10 15 15 5 5 15 15 5 5 5 10 10 10 14 14 26 26 6 6 26 26 2 2 7 7 2 2 6 6 3 3 5 5 5 5 12 12 5 5 9 9 6 6 13 13 6 6 11 11 7 7 16 16 7 7 10 10 2 2 9 9 8 8 18 18 8 8 14 14 1 1 7 7 3 3 11 11 9 9 30 30 10 10 31 31 11 11 32 32 14 14 33 33 16 16 34 34 18 18 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">12 12 25 25 25 5 5 5 5 10 10 10 10 15 15 15 15 15 15 6 6 6 6 14 14 14 14 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 10 10 10 10 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 13 13 13 13 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="107">7 13 38 39 40 6 7 6 7 9 17 9 17 27 28 29 27 28 29 5 8 5 8 11 19 11 19 3 8 3 8 9 12 9 12 11 13 11 13 10 16 10 16 1 13 1 13 14 18 14 18 12 24 12 24 2 17 2 17 20 30 20 30 21 31 21 31 3 19 3 19 22 32 22 32 8 24 8 24 23 33 23 33 21 34 21 34 20 35 20 35 23 36 23 36 22 37 22 37 17 35 17 35 19 37 19 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="107">90.0234 -89.9979 65.8954 -56.2362 -175.292 -179.9938 0.0134 0.1123 -179.8806 -0.0172 -179.9896 179.8897 -0.0827 179.8589 -62.6362 62.353 -0.0136 117.4913 -117.5195 -179.9989 0.0004 0.0387 -179.962 0.0055 -179.9883 179.9719 -0.0219 0.0029 -179.9965 179.9962 -0.0031 -0.0034 -179.9998 -179.9966 0.0069 -0.0055 -179.9917 179.9938 0.0077 -0.0084 179.9997 179.9876 -0.0043 179.9667 -0.0133 -0.0282 179.9918 0.0083 -179.9962 179.9927 -0.0119 -0.0141 179.9668 -179.994 -0.0132 0.0174 179.992 -179.9895 -0.0149 179.9963 0.2293 0.0048 -179.7622 179.9839 -0.0282 0.0143 -179.9979 -0.0095 179.9847 179.9943 -0.0114 -179.9849 0.0073 0.0103 -179.9975 -179.9651 0.0546 0.015 -179.9654 179.9985 -0.0029 0.0054 -179.996 0.0057 -179.9455 179.7759 -0.1753 -0.0034 179.9857 -179.9917 -0.0026 -0.0035 179.9991 -179.9959 0.0067 0.002 179.9955 -179.9967 -0.0032 -0.0065 -179.9956 179.9446 -0.0445 -0.0029 -179.9964 179.9945 0.001</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">236</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</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">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 16290 NPrTT= 84825 LenC2= 14153 LenP2D= 45228.</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= 280 RedAO= T EigKep= 7.81D-05 NBF= 280</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280</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 28 out of a maximum of 236</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="114">0.00017 0.00255 0.01472 0.01522 0.01563 0.01636 0.01690 0.01777 0.01810 0.01856 0.01862 0.01970 0.01997 0.02002 0.02022 0.02040 0.02057 0.02065 0.02077 0.02087 0.02090 0.02137 0.02142 0.02149 0.02154 0.02156 0.02172 0.02174 0.02199 0.02237 0.02452 0.02814 0.07366 0.07582 0.08036 0.09249 0.10013 0.10841 0.13903 0.15717 0.15894 0.15975 0.15999 0.16000 0.16001 0.16004 0.16008 0.16013 0.16037 0.16051 0.16103 0.16301 0.17576 0.19938 0.21982 0.22000 0.22124 0.22612 0.23093 0.24126 0.24398 0.24741 0.24919 0.24989 0.25034 0.25102 0.25276 0.27182 0.29900 0.32000 0.34027 0.34411 0.34453 0.34499 0.34522 0.34673 0.34807 0.35131 0.35149 0.35158 0.35184 0.35194 0.35239 0.35298 0.35386 0.35410 0.35493 0.37287 0.38544 0.39069 0.39876 0.40967 0.41031 0.41472 0.42402 0.43314 0.43416 0.43939 0.44351 0.45099 0.45211 0.45494 0.45589 0.45985 0.46687 0.46725 0.47083 0.47602 0.48492 0.51787 0.56965 0.60887 0.70684 1.21317</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.01107824D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00147628 0.00000249 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000150 0.00000003 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="226">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 D107</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="226">2.63790 2.78137 2.65259 2.67210 2.76291 2.65874 2.64871 1.91894 2.26582 2.66877 2.70259 2.69915 2.74827 2.69618 2.75888 2.73328 2.71953 2.67623 2.66498 2.72267 2.68373 2.69814 2.70606 2.66602 2.07877 2.09142 2.09184 2.66561 2.06400 2.66865 2.06953 2.66172 2.06517 2.66454 2.07045 2.68789 2.06981 2.07063 2.69150 2.06938 2.07063 2.08465 2.08479 2.07937 2.13273 1.89329 2.19376 2.19614 1.90384 2.19952 2.17981 2.28834 1.90605 2.08879 2.29418 1.90194 2.08706 1.86669 2.11801 2.29848 1.86179 2.11483 2.30657 1.86339 2.33689 2.08291 1.89537 2.25920 2.12862 1.86510 2.34664 2.07145 1.96660 2.23085 2.08574 2.07193 2.04752 2.16373 1.89210 2.25255 2.13853 1.90936 1.94152 1.94406 1.87575 1.87719 1.91355 2.07525 2.08930 2.11864 2.05290 2.13298 2.09731 2.07765 2.10870 2.09684 2.05033 2.12189 2.11096 2.11122 2.08908 2.08289 2.11548 2.08132 2.08639 2.11573 2.08487 2.08259 2.11268 2.08476 2.08574 1.94312 1.94298 1.81907 1.91793 1.91924 1.91945 3.07162 3.14242 3.13207 -0.01054 1.08565 -1.06096 -3.12934 3.13906 -0.00152 -0.00211 3.14050 0.00145 -3.14011 -3.14057 0.00106 -3.11878 -1.04915 1.09145 0.02331 2.09293 -2.04965 -3.14119 0.00020 -0.00306 3.13833 -0.00019 3.14133 -3.13837 0.00315 -0.00032 3.14150 3.14017 -0.00120 0.00099 -3.14085 -3.13972 0.00163 -0.00013 3.14119 3.14128 -0.00058 -0.00010 -3.14152 -3.14141 0.00035 3.14044 -0.00023 -0.00147 3.14105 0.00002 -3.14143 -3.14126 0.00048 0.00195 -3.13830 -3.14000 0.00294 -0.00082 3.14074 3.14064 -0.00099 -3.14125 0.00084 0.00053 -3.14057 -3.14074 0.00223 0.00089 -3.13933 0.00010 -3.14142 3.14158 0.00005 3.14126 -0.00066 -0.00017 3.14110 3.14115 -0.00188 -0.00152 3.13863 -3.14151 -0.00006 0.00000 3.14145 -0.00002 3.14157 3.14107 -0.00053 -0.00036 -3.14156 3.13988 -0.00131 0.00025 -3.14152 -3.14103 0.00040 0.00007 -3.14156 -3.14138 0.00017 -0.00006 3.14113 3.14153 -0.00046 -0.00020 3.14144 3.14156 0.00001</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">0.000055 0.000009 0.008706 0.001476</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.808255e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 2 2 2 3 3 3 4 5 5 6 7 7 8 8 9 9 10 11 11 12 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">12 25 5 10 15 6 14 26 24 6 7 8 9 12 11 13 10 16 17 14 18 13 24 19 27 28 29 20 30 21 31 22 32 23 33 21 34 35 23 36 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.3959 1.4718 1.4037 1.414 1.4621 1.4069 1.4016 1.0155 1.199 1.4123 1.4301 1.4283 1.4543 1.4268 1.4599 1.4464 1.4391 1.4162 1.4102 1.4408 1.4202 1.4278 1.432 1.4108 1.1 1.1067 1.107 1.4106 1.0922 1.4122 1.0951 1.4085 1.0928 1.41 1.0956 1.4224 1.0953 1.0957 1.4243 1.0951 1.0957 1.1031 1.1032 1.1004</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-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 =    0.0001|-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</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">12 5 5 10 6 6 14 2 2 6 3 3 5 5 5 9 6 6 11 7 7 10 2 2 9 8 8 14 1 1 7 8 8 12 3 3 11 2 2 2 27 27 28 9 9 20 10 10 21 11 11 22 14 14 23 16 16 21 17 17 20 18 18 23 19 19 22 1 1 1 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 2 2 2 3 3 3 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">25 10 15 15 14 26 26 6 7 7 5 8 8 9 12 12 11 13 13 10 16 16 9 17 17 14 18 18 7 13 13 12 24 24 11 19 19 27 28 29 28 29 29 20 30 30 21 31 31 22 32 32 23 33 33 21 34 34 20 35 35 23 36 36 22 37 37 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">122.1965 108.4773 125.693 125.8297 109.0823 126.0232 124.8942 131.1123 109.2086 119.6791 131.447 108.9733 119.5797 106.9534 121.3532 131.6935 106.6725 121.171 132.1565 106.7642 133.8939 119.3418 108.5965 129.4427 121.9608 106.8624 134.4524 118.6852 112.6778 127.8181 119.504 118.7129 117.3144 123.9727 108.4096 129.0615 122.5289 109.3983 111.2411 111.3866 107.4728 107.555 109.6384 118.903 119.7081 121.3889 117.6225 122.2106 120.1668 119.0406 120.8194 120.1399 117.4754 121.5753 120.9493 120.9637 119.6955 119.3407 121.2081 119.2507 119.5413 121.2221 119.4544 119.3235 121.0478 119.448 119.5042 111.3323 111.3244 104.2248 109.8893 109.9643 109.9762</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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">18</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">175.9908</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</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">25 25 12 12 12 10 10 15 15 5 5 15 15 5 5 5 10 10 10 14 14 26 26 6 6 26 26 2 2 7 7 2 2 6 6 3 3 5 5 5 5 12 12 5 5 9 9 6 6 13 13 6 6 11 11 7 7 16 16 7 7 10 10 2 2 9 9 8 8 18 18 8 8 14 14 1 1 7 7 3 3 11 11 9 9 30 30 10 10 31 31 11 11 32 32 14 14 33 33 16 16 34 34 18 18 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">12 12 25 25 25 5 5 5 5 10 10 10 10 15 15 15 15 15 15 6 6 6 6 14 14 14 14 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 10 10 10 10 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 13 13 13 13 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="106">7 13 38 39 40 6 7 6 7 9 17 9 17 27 28 29 27 28 29 5 8 5 8 11 19 11 19 3 8 3 8 9 12 9 12 11 13 11 13 10 16 10 16 1 13 1 13 14 18 14 18 12 24 12 24 2 17 2 17 20 30 20 30 21 31 21 31 3 19 3 19 22 32 22 32 8 24 8 24 23 33 23 33 21 34 21 34 20 35 20 35 23 36 23 36 22 37 22 37 17 35 17 35 19 37 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="106">179.4546 -0.6038 62.2034 -60.7888 -179.2977 179.8549 -0.0869 -0.121 179.9372 0.0829 -179.9152 -179.9412 0.0607 -178.6927 -60.1121 62.5355 1.3355 119.9161 -117.4363 -179.9768 0.0114 -0.1751 179.8131 -0.0107 179.9848 -179.8152 0.1804 -0.0183 179.9946 179.9185 -0.0687 0.0567 -179.9573 -179.8929 0.0932 -0.0075 179.9768 179.9824 -0.0334 -0.0055 180.004 -179.9895 0.0199 179.9338 -0.0132 -0.0841 179.9689 0.0009 -179.9906 -179.9809 0.0276 0.1119 -179.8113 -179.9085 0.1683 -0.0471 179.9512 179.9451 -0.0566 -179.9803 0.0483 0.0301 -179.9414 -179.9511 0.1278 0.051 -179.8702 0.006 -179.99 -180.001 0.0031 179.9808 -0.0376 -0.0099 179.9717 179.9746 -0.1076 -0.0873 179.8304 180.0048 -0.0034 -0.0002 179.9916 -0.0011 179.9986 179.9698 -0.0305 -0.0208 -179.9981 179.902 -0.0753 0.0141 -179.9956 -179.9677 0.0227 0.0042 -179.9983 -179.9877 0.0098 -0.0037 179.9736 179.9966 -0.0262 -0.0114 179.9911 179.9983</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.2611" y3="2.9800" z3="0.2148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.4615"
                                 y3="-1.8747"
                                 z3="-0.0307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.3332"
                                 y3="-2.0024"
                                 z3="-0.0631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.3286"
                                 y3="3.8245"
                                 z3="0.2223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.7042"
                                 y3="-0.7557"
                                 z3="0.0192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.6823"
                                 y3="-0.8190"
                                 z3="0.0031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.2590" y3="0.5571" z3="0.0910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.3559"
                                 y3="0.4376"
                                 z3="0.0607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="2.6569" y3="0.1039" z3="0.0809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.7354"
                                 y3="-1.3260"
                                 z3="0.0092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.7063"
                                 y3="-0.1408"
                                 z3="0.0186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.5933"
                                 y3="1.7933"
                                 z3="0.1477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.8071"
                                 y3="1.7294"
                                 z3="0.1313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.6524"
                                 y3="-1.5719"
                                 z3="-0.0535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.1669"
                                 y3="-3.2826"
                                 z3="-0.1071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.8717"
                                 y3="0.8281"
                                 z3="0.1289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.9692"
                                 y3="-1.9929"
                                 z3="-0.0134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.9826"
                                 y3="0.4696"
                                 z3="0.0376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.8194"
                                 y3="-2.3484"
                                 z3="-0.1036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.0959"
                                 y3="0.1529"
                                 z3="0.1060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.1414"
                                 y3="-1.2350"
                                 z3="0.0359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.1394"
                                 y3="-0.3143"
                                 z3="-0.0128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.0567"
                                 y3="-1.7004"
                                 z3="-0.0822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.6423"
                                 y3="2.8794"
                                 z3="0.1813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.5899"
                                 y3="3.6083"
                                 z3="-1.0220">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.0285"
                                 y3="-2.9570"
                                 z3="-0.1083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.0861"
                                 y3="-3.8697"
                                 z3="-0.1301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.6191"
                                 y3="-3.5847"
                                 z3="0.7889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.6347"
                                 y3="-3.4888"
                                 z3="-1.0388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.8665"
                                 y3="1.9131"
                                 z3="0.1877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.0428"
                                 y3="-3.0737"
                                 z3="-0.0675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.0888"
                                 y3="1.5485"
                                 z3="0.0913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.7674"
                                 y3="-3.4315"
                                 z3="-0.1580">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.0215"
                                 y3="0.7210"
                                 z3="0.1443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.1042"
                                 y3="-1.7397"
                                 z3="0.0193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.1136"
                                 y3="0.1671"
                                 z3="0.0025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.9686"
                                 y3="-2.2909"
                                 z3="-0.1206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.6816"
                                 y3="3.9203"
                                 z3="-1.5466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.1754"
                                 y3="2.9366"
                                 z3="-1.6577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.1905"
                                 y3="4.4961"
                                 z3="-0.8059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 15 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">310.2441999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H15N3O/c1-24-16-10-6-4-8-13(16)18-20(24)19-17(14(11-22)21(18)25-2)12-7-3-5-9-15(12)23-19/h3-10,23H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,25,22,20,23,21,18,16,19,17,24,11,9,13,14,10,8,7,6,5,12,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:40ONNN1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;s6;s7;s2s9;s8;s1s7;s8s12;s3s11;s2;s9;s10;s11;s14;s16;s17s20;s18;s19s22;s4s13;s1;s3;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 4.865033 0.000000 5.624227 2.797804 0.000000 3.687707 6.849069 5.918195 0.000000 3.782043 1.352093 2.389986 5.497032 0.000000 4.272473 2.389879 1.352216 4.931576 1.388038 0.000000 2.426062 2.443250 3.646133 4.854278 1.427026 2.381181 0.000000 3.651881 3.645933 2.443244 3.527513 2.381113 1.426919 2.617804 0.000000 3.199709 2.314367 4.514215 6.222384 2.134422 3.465264 1.469563 4.026702 0.000000 4.556036 1.387618 4.125076 7.226144 2.109767 3.455106 2.394267 4.455522 1.433847 0.000000 5.051549 4.514354 2.314656 3.988453 3.465489 2.134660 4.026898 1.469660 5.369141 5.569281 0.000000 1.363347 3.773569 4.261828 3.559331 2.554645 2.910700 1.405191 2.375894 2.667767 3.786530 3.826849 0.000000 2.418351 4.261728 3.773712 2.590885 2.910724 2.554673 2.375854 1.405316 3.826759 4.679710 2.667829 1.401953 0.000000 6.008932 4.125092 1.387700 5.413136 3.455175 2.109824 4.455622 2.394169 5.569114 5.393773 1.433928 4.679703 3.786537 0.000000 6.271575 1.440420 2.809154 7.927036 2.572016 3.082371 3.845910 4.498062 3.704568 2.510379 4.988826 5.114558 5.391999 4.185262 0.000000 3.384270 3.624867 5.927865 6.887006 3.543094 4.844345 2.626990 5.242608 1.415100 2.438371 6.649889 3.417583 4.764821 6.953931 4.926408 0.000000 5.667064 2.510544 5.302641 8.576712 3.491698 4.797371 3.722712 5.854017 2.475398 1.402686 6.927741 5.075230 6.057186 6.635091 3.086258 2.826269 0.000000 5.816347 5.927785 3.624948 3.745021 4.844357 3.543114 5.242602 2.626996 6.649705 6.953885 1.414882 4.764784 3.417554 2.438330 6.373170 7.863007 8.324520 0.000000 7.369173 5.302604 2.510487 6.358725 4.797367 3.491682 5.854054 3.722583 6.927502 6.635015 2.475363 6.057124 5.075193 1.402623 5.073059 8.324496 7.797231 2.826251 0.000000 4.765503 4.163978 6.782864 8.283560 4.485545 5.860271 3.858161 6.458237 2.439621 2.787199 7.808215 4.792291 6.109943 7.939555 5.223515 1.398244 2.426555 9.084280 9.261912 0.000000 5.731924 3.735681 6.520671 9.024089 4.463043 5.838631 4.276411 6.709181 2.822662 2.407868 7.923634 5.465191 6.646911 7.801590 4.473228 2.424287 1.396745 9.281866 9.030784 1.390414 0.000000 7.202126 6.782850 4.164057 5.008546 5.860334 4.485612 6.458300 3.858190 7.808070 7.939553 2.439480 6.109958 4.792317 2.787182 6.970589 9.084332 9.261981 1.398294 2.426563 10.246646 10.322059 0.000000 7.868224 6.520733 3.735776 6.169260 5.838725 4.463129 6.709275 4.276375 7.923492 7.801625 2.822569 6.646901 5.465182 2.407902 6.421618 9.281929 9.030900 2.424241 1.396880 10.322084 10.209397 1.390298 0.000000 2.905335 5.681548 4.897678 1.168718 4.329699 3.825117 3.717361 2.461495 5.118262 6.072830 3.206271 2.485689 1.422167 4.570504 6.778276 5.883432 7.434121 3.362260 5.670170 7.269306 7.935239 4.739948 5.718577 0.000000 1.425673 5.573370 6.398747 4.116997 4.573080 5.080818 3.264672 4.461313 3.825663 5.169416 5.796200 2.378158 3.256682 6.765321 6.964228 3.776333 6.168613 6.482819 8.098534 5.050169 6.098349 7.854219 8.558201 3.525102 0.000000 6.371392 2.716154 1.003068 6.912908 2.804323 2.168711 4.197770 3.414537 4.794484 4.103768 3.280564 5.026044 4.697741 2.135078 2.219414 6.196387 5.090727 4.526542 2.856491 6.872094 6.407320 4.887994 4.219730 5.875728 7.126993 0.000000 6.907820 2.092852 3.896525 8.877752 3.410122 4.121717 4.508829 5.516938 4.019929 2.628955 6.074035 5.863036 6.307841 5.266795 1.090937 5.032373 2.661215 7.462357 6.098359 5.029508 4.037828 8.053725 7.465102 7.716754 7.547330 3.245648 0.000000 6.620955 2.074966 2.653498 7.994136 2.933074 3.155982 4.248652 4.539801 4.273133 3.191925 4.848927 5.416151 5.541312 3.932393 1.092779 5.521577 3.794823 6.178790 4.693109 5.871775 5.151630 6.670724 6.043518 6.875151 7.480713 1.978272 1.754387 0.000000 6.618857 2.074893 2.652170 7.990987 2.931558 3.154025 4.246823 4.537401 4.272062 3.192013 4.846595 5.413878 5.538730 3.930693 1.092621 5.520627 3.795794 6.176328 4.691921 5.871529 5.152178 6.668610 6.041977 6.872215 7.161111 1.978604 1.754247 1.830281 0.000000 2.815514 4.492121 6.513902 6.483356 4.141380 5.309428 2.940603 5.428323 2.178932 3.435552 6.888309 3.275636 4.677549 7.395908 5.862597 1.086605 3.912522 7.982142 8.793082 2.148582 3.399845 9.279426 9.630874 5.592911 3.085447 6.911332 6.059010 6.413490 6.413217 0.000000 6.668196 2.846413 5.481704 9.394886 4.065328 5.235955 4.577922 6.441399 3.469853 2.183949 7.359325 5.969343 6.828676 6.861582 2.883749 3.910485 1.084653 8.773430 7.895667 3.398539 2.144395 9.588017 9.202558 8.235391 7.181707 5.072807 2.113341 3.565987 3.568035 4.996437 0.000000 5.539483 6.522194 4.497339 2.880215 5.318589 4.149347 5.438919 2.950217 6.898655 7.405349 2.184108 4.688834 3.286926 3.438184 7.141518 7.993119 8.802491 1.085443 3.911060 9.290136 9.640930 2.141173 3.394449 2.786531 6.142463 5.450212 8.217986 7.000051 6.997354 7.964234 9.354831 0.000000 8.156723 5.457218 2.824299 7.407045 5.214069 4.045856 6.421497 4.564329 7.336740 6.837214 3.462055 6.812319 5.956674 2.170773 4.936809 8.751134 7.870544 3.911924 1.085711 9.564293 9.177632 3.408871 2.159803 6.667731 8.888529 2.780143 5.869945 4.490153 4.489719 9.325271 7.818915 4.996584 0.000000 5.269674 5.249941 7.845479 8.908533 5.519961 6.879860 4.765618 7.383315 3.421310 3.873876 8.771145 5.533100 6.902667 8.974021 6.297552 2.152521 3.406179 10.007827 10.311449 1.086711 2.147618 11.209916 11.342001 7.962028 5.416257 7.955752 6.052867 6.938335 6.938282 2.463130 4.284841 10.144246 10.637538 0.000000 6.765309 4.644931 7.442494 10.105130 5.488921 6.848688 5.362499 7.771450 3.909800 3.394122 8.954406 6.547411 7.733904 8.758510 5.174307 3.404360 2.150210 10.325932 9.943010 2.146187 1.087190 11.333637 11.161431 9.020565 7.075614 7.236954 4.550203 5.838033 5.839037 4.287028 2.456921 10.710494 10.017091 2.465260 0.000000 7.895801 7.845520 5.250072 5.267932 6.879988 5.520092 7.383438 4.765739 8.771078 8.974085 3.421221 6.902762 5.533201 3.873908 8.057178 10.007953 10.311581 2.152649 3.406222 11.209987 11.342047 1.086759 2.147503 5.232692 8.499139 5.969131 9.140482 7.747495 7.745287 10.133371 10.661151 2.452747 4.298876 12.148562 12.365711 0.000000 8.953404 7.442291 4.644725 7.124977 6.848550 5.488785 7.771363 5.362330 8.954045 8.758282 3.909592 7.733770 6.547316 3.393913 7.204097 10.325789 9.942845 3.404348 2.150036 11.333431 11.161161 2.146192 1.087072 6.748334 9.630369 4.984820 8.207977 6.774873 6.773598 10.700367 10.042098 4.280133 2.479445 12.365444 12.086186 2.465348 0.000000 2.079066 6.040548 6.429507 3.492777 4.931249 5.169406 3.785002 4.343273 4.595158 5.844850 5.515456 2.720768 3.135541 6.596148 7.361348 4.748235 6.937215 6.014298 7.850978 6.034106 6.997945 7.359920 8.164853 3.077275 1.094330 7.231210 8.041343 7.860248 7.426629 4.144905 7.899458 5.573587 8.704641 6.450519 7.993262 7.915868 9.210735 0.000000 2.084247 5.128878 6.264722 4.960724 4.313873 5.002923 3.091886 4.654888 3.358387 4.611064 6.009273 2.658880 3.681462 6.797623 6.488442 3.242707 5.497400 6.846977 8.141503 4.403288 5.391445 8.171924 8.734257 4.237927 1.094580 6.884776 6.976192 7.136895 6.636457 2.704232 6.491504 6.650265 8.838477 4.790467 6.333686 8.895725 9.798682 1.792051 0.000000 2.050408 6.459061 7.429584 4.683002 5.520080 6.095716 4.145822 5.458880 4.505038 5.904079 6.794063 3.281087 4.185520 7.800026 7.876817 4.141800 6.774876 7.418312 9.135606 5.304366 6.500919 8.803203 9.562545 4.275352 1.093439 8.148454 8.393701 8.385226 8.138390 3.235445 7.828034 6.994492 9.937967 5.461760 7.408320 9.399565 10.635033 1.776784 1.777029 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3839139 0.1752516 0.1216861</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="80">-9.97452 -9.95373 -9.95062 -9.94857 -9.94578 -9.94339 -9.94045 -9.93675 -9.92484 -9.92059 -9.91716 -9.91244 -9.91040 -9.90557 -9.90503 -9.90240 -9.90043 -9.89814 -9.89630 -9.89289 -0.98888 -0.95818 -0.93092 -0.83911 -0.80473 -0.78479 -0.77698 -0.75186 -0.72386 -0.70914 -0.69041 -0.67288 -0.66975 -0.66139 -0.64110 -0.60389 -0.58859 -0.57635 -0.55535 -0.54551 -0.52554 -0.52441 -0.49919 -0.48679 -0.48465 -0.47257 -0.46712 -0.45388 -0.44308 -0.42858 -0.42239 -0.41996 -0.40935 -0.40612 -0.39777 -0.39328 -0.38864 -0.38483 -0.37909 -0.37879 -0.36629 -0.34501 -0.33101 -0.31948 -0.31693 -0.31246 -0.31138 -0.30745 -0.30585 -0.30138 -0.29093 -0.28944 -0.27933 -0.26380 -0.23252 -0.23129 -0.22869 -0.20773 -0.18936 -0.18037</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="195">-0.06977 -0.05910 -0.02946 -0.01890 -0.00693 -0.00143 0.00921 0.02374 0.04933 0.05382 0.06087 0.07419 0.08518 0.09022 0.09545 0.10115 0.10705 0.11707 0.12052 0.12431 0.13385 0.14098 0.14570 0.14766 0.14919 0.15592 0.16080 0.16646 0.17123 0.17829 0.18049 0.18363 0.19214 0.19462 0.20241 0.20829 0.21335 0.21712 0.22308 0.22750 0.23487 0.24166 0.24431 0.25005 0.25401 0.26704 0.27282 0.27836 0.28673 0.29027 0.29199 0.29547 0.30329 0.30508 0.30618 0.31263 0.31776 0.32405 0.33604 0.33702 0.34065 0.34859 0.35216 0.35308 0.36086 0.36506 0.36790 0.37700 0.38061 0.38569 0.39004 0.39273 0.39588 0.40222 0.40455 0.40843 0.41615 0.41683 0.42025 0.42707 0.43278 0.43590 0.43855 0.44655 0.45523 0.46457 0.47108 0.47339 0.48446 0.48627 0.50263 0.51064 0.51480 0.51740 0.52629 0.53628 0.55303 0.56083 0.57677 0.58646 0.59083 0.60710 0.61572 0.63135 0.63553 0.64114 0.64770 0.65086 0.65483 0.66203 0.67549 0.68365 0.68686 0.69555 0.70911 0.72242 0.74247 0.75648 0.77903 0.79207 0.83471 0.85286 0.86395 0.87614 0.88884 0.89233 0.89628 0.91308 0.92604 0.93241 0.94224 0.95532 0.96789 0.98097 0.98158 0.99443 1.00400 1.00719 1.02793 1.04836 1.05528 1.06821 1.07548 1.08007 1.09277 1.10154 1.11562 1.12686 1.14581 1.15069 1.15773 1.16849 1.19234 1.20109 1.21937 1.23765 1.24547 1.26010 1.26601 1.28884 1.31887 1.33157 1.34482 1.38865 1.42549 1.47446 1.49323 1.54222 1.57524 1.76957 22.25451 22.44769 22.46364 22.51946 22.52949 22.56462 22.57519 22.58668 22.58968 22.59525 22.62897 22.65665 22.68270 22.69370 22.69457 22.73279 22.76627 22.76659 22.80553 22.81180 22.86569 31.52687 31.53552 31.55580 41.56937</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="280">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                     </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="280">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</array>
                     <array dataType="xsd:string"
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                             dataType="xsd:double"
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                  </module>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">8.7301</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-140.2102 -130.7817 -149.7334</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">11.4855 -1.9576 -6.0595</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.0316 9.4600 -9.4916 11.4855 -1.9576 -6.0595</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">7.6716 -131.9488 6.3838 70.0246 -30.3857 -2.4613 -1.9369 10.6767 -28.3358 -6.3756</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7135.6835 -3464.3808 -231.6444 74.5447 20.4166 256.1799 -70.3363 2.2171 14.6465 -1834.5558 -1503.9511 -631.5554 0.4845 -14.7547 -8.6128</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="1.587793"
                                 y3="2.617681"
                                 z3="-0.314379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.709323"
                                 y3="-2.009262"
                                 z3="0.054177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.556477"
                                 y3="-2.067076"
                                 z3="0.016389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.242206"
                                 y3="3.609734"
                                 z3="-0.431695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.76791"
                                 y3="-0.972333"
                                 z3="-0.039996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.644008"
                                 y3="-0.998597"
                                 z3="-0.056087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.453968"
                                 y3="0.279169"
                                 z3="-0.131583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.370824"
                                 y3="0.226389"
                                 z3="-0.162263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.877907"
                                 y3="-0.013939"
                                 z3="-0.092319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.004552"
                                 y3="-1.442857"
                                 z3="0.022614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.787777"
                                 y3="-0.12515"
                                 z3="-0.15314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.741105"
                                 y3="1.51052"
                                 z3="-0.237595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.686542"
                                 y3="1.497426"
                                 z3="-0.253198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.861775"
                                 y3="-1.55964"
                                 z3="-0.040932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.400747"
                                 y3="-3.434057"
                                 z3="0.165475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="4.046486"
                                 y3="0.784518"
                                 z3="-0.142464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.262008"
                                 y3="-2.078123"
                                 z3="0.086169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.996887"
                                 y3="0.616055"
                                 z3="-0.227655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.088534"
                                 y3="-2.255285"
                                 z3="-0.002371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.306517"
                                 y3="0.153651"
                                 z3="-0.078694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.412114"
                                 y3="-1.260298"
                                 z3="0.034187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.224746"
                                 y3="-0.07305"
                                 z3="-0.189772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.27177"
                                 y3="-1.492187"
                                 z3="-0.078332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.496521"
                                 y3="2.674142"
                                 z3="-0.352482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.073541"
                                 y3="3.990933"
                                 z3="-0.441002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.318712"
                                 y3="-3.05121"
                                 z3="0.094494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.337259"
                                 y3="-4.005521"
                                 z3="0.245845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.803639"
                                 y3="-3.645294"
                                 z3="1.073053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.861219"
                                 y3="-3.801272"
                                 z3="-0.728621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.957314"
                                 y3="1.869675"
                                 z3="-0.228693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.363161"
                                 y3="-3.165241"
                                 z3="0.171553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.981446"
                                 y3="1.705455"
                                 z3="-0.312945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.126588"
                                 y3="-3.346917"
                                 z3="0.083124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.218773"
                                 y3="0.758665"
                                 z3="-0.116418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.402823"
                                 y3="-1.726001"
                                 z3="0.081489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.161193"
                                 y3="0.491744"
                                 z3="-0.246828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.24262"
                                 y3="-1.999476"
                                 z3="-0.051198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.466273"
                                 y3="4.27443"
                                 z3="0.435234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.481469"
                                 y3="4.114121"
                                 z3="-1.363702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.978422"
                                 y3="4.615177"
                                 z3="-0.48884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 15 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">310.2441999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H15N3O/c1-24-16-10-6-4-8-13(16)18-20(24)19-17(14(11-22)21(18)25-2)12-7-3-5-9-15(12)23-19/h3-10,23H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,25,22,20,23,21,18,16,19,17,24,11,9,13,14,10,8,7,6,5,12,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:40ONNN1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;s6;s7;s2s9;s8;s1s7;s8s12;s3s11;s2;s9;s10;s11;s14;s16;s17s20;s18;s19s22;s4s13;s1;s3;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 4.643189 0.000000 5.651795 3.266530 0.000000 3.958133 6.886491 5.735605 0.000000 3.692655 1.403691 2.569905 5.496323 0.000000 4.257360 2.563546 1.406947 4.892037 1.412254 0.000000 2.349460 2.310114 3.819625 4.984419 1.430147 2.457618 0.000000 3.807207 3.812124 2.307892 3.504129 2.454805 1.428330 2.825452 0.000000 2.939240 2.316973 4.887837 6.281857 2.318048 3.657150 1.454323 4.256097 0.000000 4.313785 1.414012 4.603550 7.298187 2.286456 3.676350 2.322382 4.686628 1.439116 0.000000 5.166695 4.880243 2.305627 3.784785 3.656971 2.316911 4.261026 1.459938 5.667102 5.942922 0.000000 1.395916 3.662164 4.259411 3.653015 2.490848 2.871785 1.426758 2.472835 2.628879 3.730058 3.890445 0.000000 2.536003 4.258111 3.679013 2.629410 2.874125 2.504155 2.465912 1.446391 3.874971 4.727103 2.656681 1.427792 0.000000 6.109291 4.594142 1.401635 5.221014 3.676893 2.287682 4.692022 2.329712 5.944391 5.867834 1.440773 4.737647 3.757971 0.000000 6.073613 1.462069 3.261294 7.952528 2.550055 3.187723 3.725469 4.603030 3.734389 2.560757 5.347347 5.004641 5.371367 4.661023 0.000000 3.071680 3.647767 6.288881 6.900228 3.721034 5.018735 2.641334 5.446022 1.416201 2.464564 6.894547 3.385510 4.787698 7.295852 4.989101 0.000000 5.418712 2.553814 5.818914 8.655905 3.667071 5.025396 3.672782 6.091083 2.491676 1.410247 7.319211 5.037851 6.114562 7.143757 3.167279 2.879833 0.000000 5.933184 6.287491 3.635154 3.476011 5.026080 3.725363 5.462100 2.655621 6.904926 7.302184 1.420170 4.821694 3.425763 2.461095 6.759616 8.045588 8.692895 0.000000 7.487578 5.803350 2.539111 6.163740 5.023189 3.667003 6.095857 3.683778 7.318676 7.139505 2.500434 6.128787 5.071420 1.410796 5.616928 8.685539 8.352890 2.881621 0.000000 4.467203 4.199482 7.213969 8.309773 4.676354 6.061100 3.854956 6.678260 2.434423 2.803237 8.099436 4.765431 6.144341 8.346124 5.309077 1.410580 2.469614 9.316079 9.699266 0.000000 5.457623 3.777831 7.015160 9.084209 4.653714 6.062446 4.250218 6.946731 2.826945 2.414501 8.280209 5.437796 6.699345 8.279643 4.564375 2.465241 1.412191 9.597841 9.552677 1.422372 0.000000 7.325725 7.203453 4.180291 4.745205 6.061606 4.675219 6.688248 3.865635 8.103455 8.345228 2.437800 6.172630 4.802678 2.795664 7.437723 9.310930 9.700256 1.408524 2.467437 10.534288 10.705256 0.000000 8.000021 7.001471 3.760701 5.944134 6.062133 4.654064 6.955293 4.263559 8.282672 8.277085 2.836302 6.722818 5.476558 2.411229 6.953617 9.592570 9.553183 2.468260 1.410013 10.705556 10.686993 1.424282 0.000000 3.085066 5.690086 4.755923 1.199021 4.303728 3.782015 3.806584 2.458348 5.140923 6.111467 3.089193 2.524715 1.431986 4.459359 6.780305 5.860010 7.479111 3.240853 5.580354 7.260108 7.959809 4.633918 5.629028 0.000000 1.471839 6.054070 6.620096 3.337600 4.988811 5.290893 3.744017 4.497155 4.406395 5.785310 5.651087 2.510844 3.057898 6.815837 7.456900 4.382765 6.875877 6.094634 8.115088 5.724866 6.828210 7.499833 8.393993 2.889117 0.000000 6.383672 3.202542 1.015457 6.745212 2.948526 2.165900 4.339388 3.288054 5.183775 4.613305 3.283490 5.016225 4.605499 2.150387 2.747193 6.599569 5.664927 4.552497 2.883539 7.361710 6.965272 4.920096 4.252892 5.745525 7.456636 0.000000 6.688973 2.101450 4.355618 8.911940 3.427068 4.245081 4.391039 5.641410 4.042201 2.657511 6.440689 5.762650 6.298797 5.752785 1.100039 5.100658 2.728556 7.855226 6.664515 5.120598 4.127442 8.534519 8.019930 7.724880 8.124779 3.781500 0.000000 6.462563 2.129548 3.029433 8.011047 2.895665 3.221125 4.156379 4.609147 4.341362 3.286057 5.176219 5.320163 5.516081 4.361901 1.106733 5.622880 3.923045 6.549503 5.198271 6.002867 5.292021 7.120189 6.547684 6.874457 7.789556 2.411408 1.779334 0.000000 6.473211 2.131514 3.067203 8.040051 2.913040 3.251615 4.166269 4.639486 4.337718 3.274195 5.211548 5.335791 5.540559 4.399831 1.106954 5.614176 3.898524 6.585206 5.236179 5.985356 5.267738 7.157441 6.585462 6.901551 7.800402 2.447899 1.780448 1.809330 0.000000 2.486260 4.492174 6.779378 6.442287 4.276087 5.424845 2.967471 5.576187 2.175252 3.455977 7.034294 3.236213 4.658816 7.635144 5.900930 1.092224 3.972038 8.052383 9.044456 2.188056 3.461543 9.385410 9.823478 5.514237 3.586218 7.221912 6.112912 6.484990 6.480384 0.000000 6.432805 2.897053 6.022636 9.481300 4.216565 5.460577 4.518766 6.670320 3.493753 2.198774 7.777113 5.928695 6.886245 7.404242 2.974591 3.974856 1.095147 9.184114 8.502318 3.459419 2.178986 10.080682 9.782303 8.289081 7.899851 5.683539 2.194508 3.703153 3.671300 5.067079 0.000000 5.643454 6.805788 4.496768 2.581731 5.459069 4.303065 5.622358 3.004278 7.075007 7.669983 2.191232 4.727173 3.302006 3.462441 7.457310 8.082381 9.079058 1.092843 3.974341 9.419619 9.856732 2.173487 3.456139 2.667352 5.549117 5.466445 8.535428 7.310852 7.344946 7.940905 9.674238 0.000000 8.269739 5.987321 2.871919 7.225713 5.441499 4.202660 6.658618 4.519178 7.759025 7.381210 3.496858 6.884184 5.951024 2.193057 5.528635 9.160720 8.484008 3.977254 1.095636 10.062983 9.764384 3.463903 2.185757 6.584842 9.008890 2.823427 6.499351 5.037472 5.073814 9.625982 8.492152 5.069951 0.000000 4.994108 5.293927 8.273872 8.933989 5.719625 7.084446 4.788895 7.608377 3.429123 3.898364 9.049886 5.530354 6.946067 9.372118 6.393102 2.172597 3.452150 10.217261 10.739529 1.095298 2.179356 11.473938 11.708987 7.953021 6.084927 8.448273 6.155880 7.080492 7.061954 2.522132 4.350087 10.245951 11.132031 0.000000 6.496831 4.702120 7.966871 10.172018 5.686389 7.085610 5.343901 8.018780 3.922550 3.410555 9.331930 6.529314 7.794972 9.266900 5.286329 3.450389 2.169586 10.664650 10.505035 2.181889 1.095729 11.747604 11.678029 9.052582 7.833109 7.834440 4.663908 6.001479 5.972638 4.359543 2.497948 10.943652 10.653444 2.499321 0.000000 8.035605 8.263816 5.274491 5.011436 7.085109 5.718114 7.618999 4.798458 9.054552 9.371561 3.430637 6.977084 5.566259 3.890595 8.530231 10.212410 10.740495 2.167958 3.449905 11.473924 11.708546 1.095071 2.180699 5.151037 8.038868 6.009879 9.627659 8.207683 8.244779 10.211915 11.149466 2.495749 4.357041 12.383530 12.762472 0.000000 9.094106 7.952647 4.687117 6.900096 7.085384 5.687375 8.027213 5.357350 9.334241 9.264203 3.931847 7.818390 6.568038 3.409351 7.779847 10.659486 10.505820 3.451877 2.169771 11.748160 11.678462 2.183205 1.095731 6.667752 9.463781 5.037086 8.816279 7.322733 7.360020 10.910567 10.671982 4.348325 2.512216 12.763146 12.649096 2.500216 0.000000 2.136479 6.416788 6.669456 2.920487 5.276870 5.411002 4.154388 4.485372 4.948172 6.269010 5.503757 2.857872 3.084587 6.733425 7.769606 5.033006 7.408400 5.808867 7.973390 6.377531 7.433397 7.188805 8.151244 2.652166 1.103148 7.547668 8.490822 7.952526 8.168691 4.290806 8.402616 5.190531 8.905240 6.764332 8.448251 7.661412 9.198248 0.000000 2.136438 6.404204 6.653200 2.922575 5.263674 5.395965 4.143758 4.470895 4.939657 6.258420 5.488611 2.848555 3.073201 6.717035 7.756188 5.028621 7.398547 5.795062 7.956600 6.373198 7.426287 7.174357 8.135271 2.647367 1.103222 7.530535 8.483112 8.139417 7.949905 4.290371 8.391284 5.179129 8.887890 6.762505 8.441448 7.648136 9.182162 1.806129 0.000000 2.042797 6.652103 7.576495 4.339111 5.734725 6.211189 4.382197 5.530421 4.732337 6.165574 6.730531 3.351563 4.108276 7.858530 8.096419 4.367015 7.095468 7.194826 9.178663 5.581187 6.825321 8.599683 9.488609 3.982643 1.100354 8.365696 8.659386 8.488523 8.493659 3.394329 8.164435 6.634565 10.049539 5.743863 7.753138 9.127683 10.560809 1.804610 1.804802 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3929658 0.1619327 0.1148487</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 268 268 268 268 268 MxSgAt= 40 MxSgA2= 40.</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 16290 NPrTT= 84825 LenC2= 13996 LenP2D= 44488.</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= 280 RedAO= T EigKep= 8.96D-05 NBF= 280</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280</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= 266 266 266 267 267 MxSgAt= 40 MxSgA2= 40.</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">-1046.93883337658</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1046.97389176602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035058389441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.14291956678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.169027800759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1046.74289386873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.400025698053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.23524237611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.492348507380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.26476415867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029521782565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.26789829076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003134132085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.26841183773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000513546971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.26843475298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022915252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.26843860807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003855089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.26837438226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000064225812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.26837454859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000166329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.26837474617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000197589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.26837496998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000223803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.26837502309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.26837502586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.26837502609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.26837502613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.26837502612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-1047.26837503</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">1.043731060871e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.506955130387e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.380575942024e+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=785189100.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      257750 IEndB=      257750 NGot=  2818572288 MDV=  2044477069</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2044477069 LenY=  2044398228</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=  39340 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">1.25061541e+00 -3.09130562e+00 -8.22732113e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011386392 0.011017966 0.029217581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.047851540 0.018384966 0.001473444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.054731294 0.017636606 0.000295090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035757638 0.048803463 0.001941268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.097312350 0.020272575 0.000665440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.094945134 0.034254445 0.002541147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.061054214 -0.052785927 -0.002218346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.056336503 -0.071151750 -0.003890702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027042947 0.028952977 0.001729116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038396524 -0.002289613 0.000142510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026309683 0.025364747 0.001392564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009516884 -0.019751494 -0.005217481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002104530 0.000195635 0.001498059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035403061 -0.009451267 -0.000872690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001588323 0.001198611 0.000223903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005141593 0.003768903 -0.000300057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003351018 -0.002784733 -0.000238453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001665226 0.003756449 0.000160876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005022353 -0.003447602 -0.000198411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004117460 0.016655784 0.000829536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008550247 -0.014919290 -0.000684616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004226187 0.017167632 0.000781872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006380625 -0.018285963 -0.001005721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033469429 -0.041946083 -0.002000651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005025286 0.009889822 -0.017303865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005489693 -0.002285680 0.000033408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006403241 0.000457600 0.000106732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005914160 -0.008285261 0.003833140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005922908 -0.007824712 -0.004859817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002555772 0.005492307 0.001063993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000905629 -0.007306699 -0.000329449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002297438 0.006574752 0.000442911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000748231 -0.007249407 -0.000337318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004968528 0.003200821 0.000271749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004984137 -0.003274597 -0.000102861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004972641 0.002846084 0.000121748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004845783 -0.003780943 -0.000218906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006335819 0.002294062 -0.006032932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004134862 -0.005021854 -0.006929812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002059519 0.003656668 0.003975996</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.097312350</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.021863089</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">-1047.35025951985</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.35026886868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009348824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.35026890111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.35026889985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000001252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.35026892856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.35026892988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.35026893002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.35026893006</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">-1047.35026893003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000031</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">-1047.35026893</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">1.042127278559e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.435289368596e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.345961232810e+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=785189100.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      257750 IEndB=      257750 NGot=  2818572288 MDV=  2044477069</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2044477069 LenY=  2044398228</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=  39340 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="280">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="280">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="280">-18.802749 -14.064379 -14.052343 -14.003362 -9.984666 -9.962604 -9.961675 -9.957408 -9.950065 -9.950059 -9.949240 -9.942896 -9.942384 -9.926625 -9.918581 -9.915580 -9.914188 -9.913261 -9.910703 -9.909139 -9.907096 -9.903578 -9.901660 -9.901564 -9.898507 -0.977021 -0.924272 -0.906568 -0.828915 -0.787921 -0.776191 -0.769594 -0.737424 -0.709541 -0.699398 -0.683932 -0.672096 -0.666457 -0.649590 -0.637181 -0.592943 -0.581156 -0.560670 -0.548680 -0.542671 -0.524722 -0.511900 -0.491009 -0.485261 -0.475778 -0.463796 -0.441108 -0.440544 -0.434504 -0.426688 -0.416434 -0.408364 -0.398138 -0.393665 -0.392587 -0.388433 -0.382494 -0.380311 -0.376599 -0.366908 -0.363117 -0.354737 -0.339695 -0.323529 -0.317568 -0.314200 -0.311656 -0.309229 -0.307072 -0.300379 -0.293008 -0.292811 -0.269423 -0.265511 -0.252531 -0.229830 -0.220620 -0.202967 -0.187417 -0.172619 -0.073107 -0.054752 -0.033058 -0.019892 -0.017741 -0.011682 0.012115 0.025166 0.040579 0.049464 0.060762 0.082285 0.082365 0.096184 0.098404 0.099635 0.100910 0.116001 0.119743 0.126752 0.129133 0.135060 0.142677 0.144329 0.144972 0.153773 0.154538 0.168224 0.168457 0.179446 0.181800 0.183656 0.193141 0.197296 0.199462 0.209118 0.217471 0.218439 0.223117 0.224044 0.231938 0.235288 0.242807 0.244148 0.252525 0.258535 0.263770 0.273309 0.279325 0.281263 0.289828 0.291880 0.296380 0.302976 0.305765 0.310241 0.316577 0.318970 0.327148 0.328901 0.334192 0.340445 0.346260 0.349498 0.349546 0.359124 0.363490 0.364946 0.368007 0.374552 0.376925 0.385073 0.390704 0.394143 0.396322 0.400928 0.402087 0.412169 0.414389 0.415883 0.424332 0.425086 0.427676 0.429990 0.448508 0.454664 0.459715 0.468065 0.470829 0.490065 0.493773 0.495045 0.503828 0.511251 0.517133 0.544058 0.553473 0.559335 0.577871 0.589173 0.590778 0.592857 0.607356 0.613319 0.623687 0.624821 0.633167 0.642121 0.644996 0.646669 0.655952 0.678830 0.681135 0.700322 0.700501 0.704175 0.728092 0.736087 0.782864 0.811422 0.825505 0.842706 0.843177 0.848001 0.865682 0.874185 0.892674 0.904552 0.906778 0.928015 0.935126 0.944440 0.966060 0.975229 0.989525 1.000805 1.006241 1.012547 1.031237 1.044589 1.052957 1.062635 1.063976 1.077847 1.086130 1.092752 1.103933 1.115217 1.130579 1.147008 1.152130 1.173733 1.180440 1.205258 1.212707 1.227509 1.245476 1.249948 1.268698 1.305858 1.314460 1.326460 1.329856 1.382990 1.428261 1.468324 1.483787 1.531064 1.559290 1.794990 22.250647 22.438351 22.464810 22.508278 22.523082 22.560852 22.572444 22.580394 22.581113 22.592325 22.616610 22.651842 22.679122 22.682017 22.684449 22.728346 22.754546 22.757609 22.791328 22.800224 22.841668 31.519149 31.523274 31.546766 41.554245</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.042127278559D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT15172.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-16T12:47:17.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.237462 -0.138672 -0.403585 -0.023259 -0.030821 -0.061586 0.168315 0.104692 0.145171 0.225242 0.184437 -0.069876 0.404814 0.163696 -0.706913 -0.420161 -0.380329 -0.383815 -0.386995 -0.258675 -0.245279 -0.277300 -0.223978 -0.298498 -0.538275 0.332182 0.261773 0.246786 0.245596 0.257425 0.226726 0.262865 0.233618 0.231356 0.228866 0.232522 0.228250 0.237097 0.225535 0.238517</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="280">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <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>
                        </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="280">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="280">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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="280">1.13229 0.85940 0.94134 0.90072 1.17279 0.96296 1.30133 0.37527 0.14856 0.47172 1.15910 0.83109 0.81445 0.72635 0.96438 0.95996 1.17667 0.11520 0.06451 0.42128 1.15907 0.83116 0.81683 0.75082 0.96509 0.98639 1.18262 0.13583 0.17483 0.47578 1.16038 0.82966 0.94335 0.78122 0.89832 0.96693 0.85469 0.18847 0.18138 0.24573 1.17425 0.81377 0.75297 0.33074 0.90555 0.86525 0.84445 -0.01465 0.00156 0.20846 1.17421 0.81383 0.74774 0.33965 0.90439 0.85552 0.86558 -0.01475 0.06321 0.21624 1.17419 0.81377 0.73983 0.49138 0.90640 0.89915 0.85209 -0.14461 -0.07656 0.24186 1.17426 0.81376 0.74133 0.52355 0.90632 0.89390 0.82541 -0.16119 0.03772 0.23140 1.17428 0.81378 0.74747 0.44588 0.91718 0.89907 0.81413 -0.11410 -0.10075 0.22025 1.17434 0.81381 0.76032 0.32703 0.85309 0.91197 0.82474 -0.06946 -0.03499 0.20931 1.17427 0.81381 0.74564 0.44996 0.91451 0.89579 0.82140 -0.12197 -0.11614 0.22430 1.17441 0.81373 0.76484 0.37774 0.89416 0.81764 0.82019 0.19410 0.01203 0.19693 1.17414 0.81401 0.73349 0.41864 0.89222 0.87759 0.90244 -0.30902 -0.13088 0.25494 1.17434 0.81385 0.76055 0.32489 0.85215 0.91807 0.81841 -0.05464 -0.00725 0.20490 1.17420 0.81438 0.73096 0.72736 0.96460 0.78312 0.95588 0.22728 0.09620 0.19749 1.17438 0.81400 0.75188 0.56822 0.90788 0.95475 0.75025 0.02545 0.20628 0.23318 1.17430 0.81411 0.74373 0.53917 0.90435 0.93221 0.80270 0.03601 0.16468 0.26548 1.17436 0.81399 0.75131 0.57111 0.90858 0.95861 0.75005 -0.00922 0.18105 0.23375 1.17431 0.81414 0.74340 0.54108 0.90459 0.93124 0.80240 0.03519 0.17265 0.26327 1.17439 0.81413 0.75082 0.53311 0.92890 0.90959 0.77129 0.10321 0.00868 0.25799 1.17442 0.81413 0.75396 0.54403 0.92746 0.91288 0.75935 0.09925 -0.00135 0.24857 1.17438 0.81413 0.74974 0.54246 0.93191 0.90790 0.77215 0.12534 0.01276 0.25656 1.17442 0.81415 0.75503 0.53928 0.92746 0.91498 0.75647 0.08458 -0.00051 0.24728 1.17457 0.81349 0.78095 0.35538 0.84758 0.89286 0.79248 0.25839 0.21804 0.22317 1.17435 0.81426 0.75038 0.69174 0.95963 0.69631 0.97708 0.18265 0.06885 0.19945 0.49539 0.19207 0.51136 0.23915 0.51062 0.25225 0.51040 0.25138 0.51293 0.21536 0.51623 0.26060 0.51304 0.22038 0.51516 0.25468 0.51582 0.25999 0.51592 0.26108 0.51577 0.25818 0.51589 0.26043 0.51127 0.24153 0.51124 0.24204 0.51326 0.25198</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="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.266387 -0.232990 -0.478422 -0.050144 0.117636 0.034379 0.102508 0.013556 0.182802 0.229857 0.198444 -0.065768 0.372442 0.194748 -0.671475 -0.386261 -0.376743 -0.333602 -0.382268 -0.252118 -0.232705 -0.287330 -0.213136 -0.356911 -0.514713 0.312540 0.249485 0.237132 0.238224 0.271711 0.223168 0.266578 0.230157 0.224181 0.222997 0.226056 0.223687 0.247201 0.246718 0.234766</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">9.47041022e-01 -2.31890508e+00 1.83267315e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.4071 -5.8941 0.4658</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.3837</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-140.4896 -120.7239 -151.7535</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.7585 -1.0058 -1.6928</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.8340 16.9318 -14.0978 10.7585 -1.0058 -1.6928</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-18.4752 -54.1001 53.6622 57.4308 -32.8678 20.4012 -9.9425 18.6664 23.0590 -7.4191</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7687.4910 -3206.4602 -212.4251 146.2256 -42.7954 334.6673 113.4113 -59.1178 129.3327 -1917.5898 -1640.3062 -635.6380 27.3035 -45.4745 25.5245</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">-1047.3502689</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.572E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.161E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.1069766,12.5883599,-10.4813834,7.9986814,-0.747771,-1.258583</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H15N3O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.947041 -2.3189051 0.1832673</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="1.58779266"
                        y3="2.6176811"
                        z3="-0.31437853">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000035846 0.000042623 -0.000000083</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000049622 0.000007373 -0.000006394</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000043483 0.000020974 -0.000001116</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000004491 -0.000000809 -0.000000029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000049262 0.000000845 -0.000018752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000054701 -0.000006360 -0.000003641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000015181 -0.000029482 -0.000002815</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000034553 -0.000057095 0.000001868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000017499 0.000002786 0.000006441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000028823 0.000004668 0.000010776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000021977 0.000016345 0.000006601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000100652 -0.000044639 0.000008166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000110539 0.000076035 -0.000003521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000025826 0.000005025 -0.000001240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000018639 -0.000004641 0.000010373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000008024 0.000004410 0.000001940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000007568 -0.000007820 -0.000002163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000008537 -0.000001438 0.000001744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000013311 -0.000010128 0.000000903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000005571 -0.000000601 -0.000002404</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002410 0.000004139 -0.000000048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000005231 -0.000010006 0.000000872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000007932 0.000008327 0.000000262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000027507 -0.000013600 -0.000003474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000004229 -0.000019327 -0.000015890</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000010464 0.000000469 0.000005419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001682 0.000003838 -0.000011979</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002789 -0.000005160 0.000005114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000006473 0.000004618 0.000007848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001751 -0.000002856 -0.000001629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000002463 0.000002794 0.000002137</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000003484 -0.000002213 -0.000001312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000729 0.000001895 0.000001090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000002023 -0.000002565 -0.000000865</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000000716 0.000000867 0.000000074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000000264 0.000001330 0.000000299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000000217 0.000001027 0.000001804</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000001423 0.000001679 0.000005182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000006013 0.000005074 0.000000632</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000003517 0.000001600 -0.000002189</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="1.70932303"
                        y3="-2.00926182"
                        z3="0.05417701"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.55647695"
                        y3="-2.06707559"
                        z3="0.01638933"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.24220557"
                        y3="3.60973375"
                        z3="-0.43169518"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.76790978"
                        y3="-0.97233344"
                        z3="-0.03999619"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.64400792"
                        y3="-0.99859699"
                        z3="-0.05608695"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.45396807"
                        y3="0.27916857"
                        z3="-0.13158313"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.37082402"
                        y3="0.2263894"
                        z3="-0.16226266"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.87790705"
                        y3="-0.01393896"
                        z3="-0.09231872"/>
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                        id="a10"
                        x3="3.00455229"
                        y3="-1.4428565"
                        z3="0.02261393"/>
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                        x3="-2.78777746"
                        y3="-0.12514983"
                        z3="-0.15314003"/>
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                        x3="0.74110505"
                        y3="1.51052006"
                        z3="-0.23759526"/>
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                        x3="-0.68654157"
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                        z3="-0.25319813"/>
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                        x3="-2.86177487"
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                        z3="-0.04093219"/>
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                        id="a16"
                        x3="4.04648646"
                        y3="0.78451776"
                        z3="-0.14246395"/>
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                        x3="4.26200804"
                        y3="-2.07812319"
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                        x3="-3.99688672"
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                        z3="-0.22765459"/>
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                        x3="-4.08853392"
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                  <atom elementType="C"
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                        x3="-1.49652133"
                        y3="2.6741416"
                        z3="-0.35248164"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.07354084"
                        y3="3.99093333"
                        z3="-0.44100229"/>
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                        id="a26"
                        x3="-1.31871189"
                        y3="-3.0512101"
                        z3="0.09449446"/>
                  <atom elementType="H"
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                        x3="2.33725939"
                        y3="-4.00552148"
                        z3="0.24584458"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.80363926"
                        y3="-3.6452944"
                        z3="1.0730533"/>
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                        id="a29"
                        x3="0.86121915"
                        y3="-3.80127178"
                        z3="-0.72862128"/>
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                        id="a30"
                        x3="3.95731403"
                        y3="1.86967518"
                        z3="-0.22869311"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.36316054"
                        y3="-3.16524059"
                        z3="0.17155324"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.98144606"
                        y3="1.70545526"
                        z3="-0.31294472"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.12658785"
                        y3="-3.34691692"
                        z3="0.08312406"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.21877331"
                        y3="0.75866454"
                        z3="-0.11641818"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.40282338"
                        y3="-1.72600127"
                        z3="0.08148892"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.16119288"
                        y3="0.49174437"
                        z3="-0.24682787"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.24261951"
                        y3="-1.99947584"
                        z3="-0.05119826"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.46627334"
                        y3="4.2744304"
                        z3="0.43523443"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.48146905"
                        y3="4.11412122"
                        z3="-1.36370224"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.97842215"
                        y3="4.61517709"
                        z3="-0.48884008"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">310.2441999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H15N3O/c1-24-16-10-6-4-8-13(16)18-20(24)19-17(14(11-22)21(18)25-2)12-7-3-5-9-15(12)23-19/h3-10,23H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,25,22,20,23,21,18,16,19,17,24,11,9,13,14,10,8,7,6,5,12,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:40ONNN1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;s6;s7;s2s9;s8;s1s7;s8s12;s3s11;s2;s9;s10;s11;s14;s16;s17s20;s18;s19s22;s4s13;s1;s3;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;/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-KIMIK2119</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000131447</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jul-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">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H15N3O)]</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="1.58779"
                        y3="2.61768"
                        z3="-0.31438"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.70932"
                        y3="-2.00926"
                        z3="0.05418"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.55648"
                        y3="-2.06708"
                        z3="0.01639"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.24221"
                        y3="3.60973"
                        z3="-0.4317"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.76791"
                        y3="-0.97233"
                        z3="-0.0400"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.64401"
                        y3="-0.9986"
                        z3="-0.05609"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.45397"
                        y3="0.27917"
                        z3="-0.13158"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.37082"
                        y3="0.22639"
                        z3="-0.16226"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.87791"
                        y3="-0.01394"
                        z3="-0.09232"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.00455"
                        y3="-1.44286"
                        z3="0.02261"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.78778"
                        y3="-0.12515"
                        z3="-0.15314"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.74111"
                        y3="1.51052"
                        z3="-0.2376"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.68654"
                        y3="1.49743"
                        z3="-0.2532"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.86178"
                        y3="-1.55964"
                        z3="-0.04093"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.40075"
                        y3="-3.43406"
                        z3="0.16548"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.04649"
                        y3="0.78452"
                        z3="-0.14246"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.26201"
                        y3="-2.07812"
                        z3="0.08617"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.99689"
                        y3="0.61606"
                        z3="-0.22766"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.08853"
                        y3="-2.25529"
                        z3="-0.00237"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.30652"
                        y3="0.15365"
                        z3="-0.07869"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.41211"
                        y3="-1.2603"
                        z3="0.03419"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.22475"
                        y3="-0.07305"
                        z3="-0.18977"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.27177"
                        y3="-1.49219"
                        z3="-0.07833"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.49652"
                        y3="2.67414"
                        z3="-0.35248"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.07354"
                        y3="3.99093"
                        z3="-0.4410"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.31871"
                        y3="-3.05121"
                        z3="0.09449"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.33726"
                        y3="-4.00552"
                        z3="0.24585"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.80364"
                        y3="-3.64529"
                        z3="1.07305"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.86122"
                        y3="-3.80127"
                        z3="-0.72862"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.95731"
                        y3="1.86968"
                        z3="-0.22869"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.36316"
                        y3="-3.16524"
                        z3="0.17155"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.98145"
                        y3="1.70546"
                        z3="-0.31295"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.12659"
                        y3="-3.34692"
                        z3="0.08312"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.21877"
                        y3="0.75867"
                        z3="-0.11642"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.40282"
                        y3="-1.7260"
                        z3="0.08149"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.16119"
                        y3="0.49174"
                        z3="-0.24683"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.24262"
                        y3="-1.99948"
                        z3="-0.0512"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.46627"
                        y3="4.27443"
                        z3="0.43523"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.48147"
                        y3="4.11412"
                        z3="-1.3637"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.97842"
                        y3="4.61518"
                        z3="-0.48884"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
               </bondArray>
               <formula concise="C 21 H 15 N 3 O 1"/>
               <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/C21H15N3O/c1-24-16-10-6-4-8-13(16)18-20(24)19-17(14(11-22)21(18)25-2)12-7-3-5-9-15(12)23-19/h3-10,23H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,25,22,20,23,21,18,16,19,17,24,11,9,13,14,10,8,7,6,5,12,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:40ONNN1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;s6;s7;s2s9;s8;s1s7;s8s12;s3s11;s2;s9;s10;s11;s14;s16;s17s20;s18;s19s22;s4s13;s1;s3;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;/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-8018.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=000131447-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000131447</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000126 0.000031 0.045025 0.008055</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">-1.219783e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1999.8505415212</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">280</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">660</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">280</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">85</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">85</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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="1.587793"
                                 y3="2.617681"
                                 z3="-0.314379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.709323"
                                 y3="-2.009262"
                                 z3="0.054177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.556477"
                                 y3="-2.067076"
                                 z3="0.016389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.242206"
                                 y3="3.609734"
                                 z3="-0.431695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.76791"
                                 y3="-0.972333"
                                 z3="-0.039996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.644008"
                                 y3="-0.998597"
                                 z3="-0.056087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.453968"
                                 y3="0.279169"
                                 z3="-0.131583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.370824"
                                 y3="0.226389"
                                 z3="-0.162263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.877907"
                                 y3="-0.013939"
                                 z3="-0.092319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.004552"
                                 y3="-1.442857"
                                 z3="0.022614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.787777"
                                 y3="-0.12515"
                                 z3="-0.15314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.741105"
                                 y3="1.51052"
                                 z3="-0.237595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.686542"
                                 y3="1.497426"
                                 z3="-0.253198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.861775"
                                 y3="-1.55964"
                                 z3="-0.040932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.400747"
                                 y3="-3.434057"
                                 z3="0.165475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.046486"
                                 y3="0.784518"
                                 z3="-0.142464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.262008"
                                 y3="-2.078123"
                                 z3="0.086169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.996887"
                                 y3="0.616055"
                                 z3="-0.227655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.088534"
                                 y3="-2.255285"
                                 z3="-0.002371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.306517"
                                 y3="0.153651"
                                 z3="-0.078694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.412114"
                                 y3="-1.260298"
                                 z3="0.034187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.224746"
                                 y3="-0.07305"
                                 z3="-0.189772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.27177"
                                 y3="-1.492187"
                                 z3="-0.078332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.496521"
                                 y3="2.674142"
                                 z3="-0.352482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.073541"
                                 y3="3.990933"
                                 z3="-0.441002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.318712"
                                 y3="-3.05121"
                                 z3="0.094494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.337259"
                                 y3="-4.005521"
                                 z3="0.245845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.803639"
                                 y3="-3.645294"
                                 z3="1.073053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.861219"
                                 y3="-3.801272"
                                 z3="-0.728621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.957314"
                                 y3="1.869675"
                                 z3="-0.228693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.363161"
                                 y3="-3.165241"
                                 z3="0.171553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.981446"
                                 y3="1.705455"
                                 z3="-0.312945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.126588"
                                 y3="-3.346917"
                                 z3="0.083124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.218773"
                                 y3="0.758665"
                                 z3="-0.116418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.402823"
                                 y3="-1.726001"
                                 z3="0.081489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.161193"
                                 y3="0.491744"
                                 z3="-0.246828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.24262"
                                 y3="-1.999476"
                                 z3="-0.051198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.466273"
                                 y3="4.27443"
                                 z3="0.435234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.481469"
                                 y3="4.114121"
                                 z3="-1.363702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.978422"
                                 y3="4.615177"
                                 z3="-0.48884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 15 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">310.2441999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H15N3O/c1-24-16-10-6-4-8-13(16)18-20(24)19-17(14(11-22)21(18)25-2)12-7-3-5-9-15(12)23-19/h3-10,23H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,25,22,20,23,21,18,16,19,17,24,11,9,13,14,10,8,7,6,5,12,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:40ONNN1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;s6;s7;s2s9;s8;s1s7;s8s12;s3s11;s2;s9;s10;s11;s14;s16;s17s20;s18;s19s22;s4s13;s1;s3;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 4.643189 0.000000 5.651795 3.266530 0.000000 3.958134 6.886492 5.735606 0.000000 3.692654 1.403691 2.569906 5.496323 0.000000 4.257360 2.563546 1.406947 4.892038 1.412254 0.000000 2.349460 2.310115 3.819626 4.984419 1.430147 2.457619 0.000000 3.807208 3.812124 2.307892 3.504130 2.454805 1.428330 2.825452 0.000000 2.939239 2.316973 4.887837 6.281858 2.318047 3.657150 1.454323 4.256097 0.000000 4.313785 1.414012 4.603550 7.298188 2.286456 3.676350 2.322383 4.686627 1.439116 0.000000 5.166695 4.880242 2.305627 3.784785 3.656970 2.316911 4.261026 1.459938 5.667102 5.942922 0.000000 1.395916 3.662164 4.259411 3.653015 2.490848 2.871785 1.426758 2.472835 2.628879 3.730059 3.890444 0.000000 2.536004 4.258111 3.679013 2.629410 2.874125 2.504155 2.465912 1.446391 3.874971 4.727104 2.656681 1.427792 0.000000 6.109291 4.594142 1.401635 5.221014 3.676893 2.287682 4.692022 2.329712 5.944391 5.867833 1.440773 4.737647 3.757971 0.000000 6.073613 1.462069 3.261294 7.952529 2.550056 3.187723 3.725470 4.603030 3.734390 2.560757 5.347346 5.004641 5.371367 4.661023 0.000000 3.071679 3.647767 6.288880 6.900228 3.721033 5.018734 2.641334 5.446021 1.416201 2.464564 6.894546 3.385509 4.787698 7.295852 4.989102 0.000000 5.418712 2.553814 5.818914 8.655906 3.667071 5.025396 3.672782 6.091083 2.491676 1.410247 7.319210 5.037851 6.114562 7.143757 3.167280 2.879833 0.000000 5.933185 6.287492 3.635155 3.476011 5.026080 3.725364 5.462101 2.655621 6.904926 7.302185 1.420171 4.821694 3.425763 2.461096 6.759616 8.045588 8.692895 0.000000 7.487579 5.803350 2.539112 6.163740 5.023189 3.667003 6.095858 3.683778 7.318676 7.139505 2.500435 6.128787 5.071420 1.410796 5.616928 8.685538 8.352890 2.881622 0.000000 4.467203 4.199482 7.213969 8.309774 4.676354 6.061100 3.854956 6.678260 2.434424 2.803238 8.099436 4.765431 6.144342 8.346124 5.309078 1.410581 2.469614 9.316079 9.699267 0.000000 5.457623 3.777831 7.015160 9.084210 4.653714 6.062446 4.250219 6.946732 2.826945 2.414501 8.280209 5.437796 6.699346 8.279643 4.564376 2.465242 1.412191 9.597842 9.552678 1.422373 0.000000 7.325725 7.203453 4.180292 4.745205 6.061606 4.675219 6.688248 3.865635 8.103455 8.345228 2.437801 6.172630 4.802678 2.795664 7.437723 9.310929 9.700256 1.408524 2.467437 10.534288 10.705256 0.000000 8.000021 7.001470 3.760701 5.944133 6.062133 4.654063 6.955292 4.263558 8.282672 8.277085 2.836302 6.722818 5.476557 2.411229 6.953617 9.592570 9.553183 2.468260 1.410013 10.705556 10.686993 1.424282 0.000000 3.085066 5.690086 4.755924 1.199022 4.303728 3.782015 3.806583 2.458349 5.140923 6.111468 3.089193 2.524715 1.431986 4.459360 6.780305 5.860010 7.479110 3.240854 5.580355 7.260107 7.959810 4.633918 5.629028 0.000000 1.471839 6.054070 6.620096 3.337601 4.988810 5.290893 3.744016 4.497155 4.406395 5.785310 5.651087 2.510844 3.057898 6.815837 7.456900 4.382764 6.875876 6.094634 8.115088 5.724866 6.828210 7.499833 8.393992 2.889116 0.000000 6.383672 3.202542 1.015457 6.745212 2.948526 2.165899 4.339388 3.288053 5.183775 4.613304 3.283489 5.016225 4.605499 2.150387 2.747193 6.599569 5.664927 4.552498 2.883538 7.361711 6.965273 4.920096 4.252892 5.745525 7.456635 0.000000 6.688973 2.101450 4.355617 8.911940 3.427067 4.245080 4.391039 5.641409 4.042200 2.657510 6.440688 5.762650 6.298797 5.752784 1.100039 5.100658 2.728556 7.855226 6.664514 5.120599 4.127443 8.534519 8.019929 7.724879 8.124778 3.781500 0.000000 6.462563 2.129547 3.029432 8.011047 2.895665 3.221125 4.156379 4.609146 4.341361 3.286057 5.176218 5.320162 5.516081 4.361900 1.106733 5.622879 3.923045 6.549503 5.198271 6.002867 5.292021 7.120188 6.547683 6.874457 7.789555 2.411408 1.779333 0.000000 6.473211 2.131514 3.067202 8.040051 2.913041 3.251615 4.166270 4.639486 4.337719 3.274195 5.211547 5.335791 5.540559 4.399831 1.106953 5.614176 3.898524 6.585206 5.236179 5.985357 5.267739 7.157441 6.585462 6.901551 7.800402 2.447899 1.780448 1.809330 0.000000 2.486259 4.492174 6.779378 6.442287 4.276086 5.424845 2.967470 5.576187 2.175251 3.455977 7.034294 3.236213 4.658816 7.635144 5.900930 1.092224 3.972038 8.052383 9.044456 2.188055 3.461543 9.385410 9.823478 5.514237 3.586218 7.221912 6.112912 6.484990 6.480384 0.000000 6.432805 2.897054 6.022637 9.481301 4.216566 5.460578 4.518767 6.670320 3.493753 2.198774 7.777113 5.928696 6.886246 7.404242 2.974592 3.974857 1.095147 9.184115 8.502318 3.459420 2.178986 10.080683 9.782303 8.289082 7.899851 5.683540 2.194509 3.703154 3.671300 5.067079 0.000000 5.643455 6.805788 4.496768 2.581731 5.459069 4.303065 5.622358 3.004278 7.075006 7.669983 2.191232 4.727173 3.302005 3.462441 7.457310 8.082381 9.079058 1.092843 3.974341 9.419619 9.856732 2.173487 3.456139 2.667353 5.549117 5.466445 8.535428 7.310851 7.344946 7.940905 9.674238 0.000000 8.269739 5.987321 2.871919 7.225713 5.441500 4.202660 6.658619 4.519178 7.759025 7.381210 3.496858 6.884184 5.951024 2.193057 5.528635 9.160720 8.484008 3.977254 1.095636 10.062983 9.764385 3.463904 2.185757 6.584843 9.008890 2.823427 6.499350 5.037472 5.073814 9.625982 8.492153 5.069951 0.000000 4.994107 5.293927 8.273872 8.933989 5.719624 7.084446 4.788895 7.608377 3.429123 3.898364 9.049885 5.530354 6.946067 9.372118 6.393102 2.172597 3.452150 10.217261 10.739529 1.095297 2.179356 11.473938 11.708986 7.953021 6.084926 8.448273 6.155880 7.080492 7.061955 2.522131 4.350088 10.245951 11.132031 0.000000 6.496830 4.702119 7.966871 10.172018 5.686389 7.085610 5.343900 8.018780 3.922550 3.410555 9.331929 6.529313 7.794972 9.266900 5.286329 3.450389 2.169585 10.664650 10.505034 2.181888 1.095729 11.747604 11.678028 9.052581 7.833108 7.834440 4.663908 6.001479 5.972638 4.359543 2.497948 10.943652 10.653444 2.499321 0.000000 8.035605 8.263816 5.274491 5.011437 7.085109 5.718114 7.618999 4.798458 9.054552 9.371561 3.430637 6.977084 5.566259 3.890595 8.530231 10.212410 10.740495 2.167958 3.449905 11.473925 11.708546 1.095071 2.180699 5.151038 8.038868 6.009879 9.627658 8.207683 8.244779 10.211915 11.149467 2.495749 4.357041 12.383530 12.762472 0.000000 9.094106 7.952647 4.687118 6.900096 7.085385 5.687375 8.027213 5.357351 9.334241 9.264203 3.931848 7.818391 6.568039 3.409351 7.779848 10.659487 10.505821 3.451877 2.169772 11.748161 11.678463 2.183206 1.095732 6.667753 9.463781 5.037087 8.816279 7.322733 7.360020 10.910568 10.671983 4.348325 2.512216 12.763147 12.649096 2.500216 0.000000 2.136479 6.416788 6.669456 2.920487 5.276869 5.411001 4.154387 4.485372 4.948171 6.269010 5.503756 2.857872 3.084586 6.733425 7.769606 5.033006 7.408399 5.808866 7.973390 6.377531 7.433397 7.188805 8.151243 2.652165 1.103148 7.547667 8.490821 7.952525 8.168690 4.290806 8.402617 5.190531 8.905239 6.764331 8.448250 7.661412 9.198248 0.000000 2.136437 6.404204 6.653200 2.922576 5.263674 5.395965 4.143758 4.470895 4.939657 6.258420 5.488611 2.848555 3.073201 6.717035 7.756188 5.028621 7.398546 5.795062 7.956600 6.373198 7.426287 7.174357 8.135270 2.647367 1.103222 7.530535 8.483112 8.139416 7.949905 4.290371 8.391284 5.179129 8.887890 6.762504 8.441447 7.648136 9.182162 1.806129 0.000000 2.042797 6.652103 7.576495 4.339111 5.734725 6.211189 4.382197 5.530421 4.732337 6.165574 6.730531 3.351563 4.108276 7.858530 8.096419 4.367014 7.095468 7.194825 9.178663 5.581187 6.825321 8.599683 9.488609 3.982642 1.100354 8.365695 8.659386 8.488522 8.493659 3.394329 8.164435 6.634565 10.049539 5.743863 7.753137 9.127683 10.560809 1.804610 1.804802 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H15N3O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.427493"
                                 y3="2.73825"
                                 z3="-0.002272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.66596"
                                 y3="-1.898811"
                                 z3="-0.002733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.597698"
                                 y3="-2.035743"
                                 z3="-0.000031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.42663"
                                 y3="3.639638"
                                 z3="-0.010047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.698535"
                                 y3="-0.881738"
                                 z3="-0.002155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.712423"
                                 y3="-0.942223"
                                 z3="-0.001132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.352797"
                                 y3="0.389978"
                                 z3="-0.001403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.470047"
                                 y3="0.268616"
                                 z3="-0.000846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.783814"
                                 y3="0.130662"
                                 z3="-0.000155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.946553"
                                 y3="-1.299223"
                                 z3="-0.000328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.877824"
                                 y3="-0.118142"
                                 z3="0.000674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.608968"
                                 y3="1.607499"
                                 z3="-0.001614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.818024"
                                 y3="1.559705"
                                 z3="-0.002308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.915553"
                                 y3="-1.558421"
                                 z3="0.001228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.393498"
                                 y3="-3.335268"
                                 z3="-0.004877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.931937"
                                 y3="0.959779"
                                 z3="0.000912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.219761"
                                 y3="-1.905634"
                                 z3="0.001716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.105419"
                                 y3="0.595926"
                                 z3="0.001773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.124481"
                                 y3="-2.285633"
                                 z3="0.002884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.207616"
                                 y3="0.3578"
                                 z3="0.002425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.348925"
                                 y3="-1.057536"
                                 z3="0.00286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.315614"
                                 y3="-0.124742"
                                 z3="0.003575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.326762"
                                 y3="-1.548981"
                                 z3="0.004008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.657516"
                                 y3="2.719801"
                                 z3="-0.006085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.878479"
                                 y3="4.103812"
                                 z3="0.009259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.335147"
                                 y3="-3.016667"
                                 z3="0.00272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.344582"
                                 y3="-3.887504"
                                 z3="-0.028518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.814482"
                                 y3="-3.632217"
                                 z3="-0.900097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.850489"
                                 y3="-3.644494"
                                 z3="0.908833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.815367"
                                 y3="2.045764"
                                 z3="0.000078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.348344"
                                 y3="-2.993205"
                                 z3="0.003692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.117507"
                                 y3="1.688702"
                                 z3="0.000934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.13494"
                                 y3="-3.381218"
                                 z3="0.003421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.104366"
                                 y3="0.9867"
                                 z3="0.003286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.351165"
                                 y3="-1.500406"
                                 z3="0.004484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.266145"
                                 y3="0.419015"
                                 z3="0.004504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.284593"
                                 y3="-2.081133"
                                 z3="0.005276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.276912"
                                 y3="4.302116"
                                 z3="-0.893917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.270694"
                                 y3="4.28424"
                                 z3="0.912112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.76725"
                                 y3="4.752486"
                                 z3="0.018593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 15 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">310.2441999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H15N3O/c1-24-16-10-6-4-8-13(16)18-20(24)19-17(14(11-22)21(18)25-2)12-7-3-5-9-15(12)23-19/h3-10,23H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,25,22,20,23,21,18,16,19,17,24,11,9,13,14,10,8,7,6,5,12,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:40ONNN1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;s6;s7;s2s9;s8;s1s7;s8s12;s3s11;s2;s9;s10;s11;s14;s16;s17s20;s18;s19s22;s4s13;s1;s3;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3929658 0.1619327 0.1148487</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= 16290 NPrTT= 84825 LenC2= 13996 LenP2D= 44488.</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= 280 RedAO= T EigKep= 8.96D-05 NBF= 280</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280</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= 265 266 266 267 267 MxSgAt= 40 MxSgA2= 40.</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">-1047.04748837932</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.06076035771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013271978388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.21283253680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.152072179090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1046.85757650925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.355256027550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.32024405526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.462667546008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.34635395592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026109900662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.34970217555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003348219635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.35022107230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000518896742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.35024554787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024475578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.35024954067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003992793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.35026811575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018575080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.35026838271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000266965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.35026839742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.35026874020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000342774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.35026883132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000091122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.35026883359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.35026883375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.35026883384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.35026883383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-1047.35026883</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">1.042127278753e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.435289195014e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.345961105906e+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=785189560.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      258210 IEndB=      258210 NGot=  2818572288 MDV=  2044476609</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2044476609 LenY=  2044397768</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=  39340 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=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 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=1111111111111111111111111111111111111111</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= 2818571604 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=784943349.</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= 39340 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 1.48D+03 1.97D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 3.37D+02 4.90D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 1.87D+00 1.40D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 1.18D-03 2.64D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">98 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 2.12D-07 9.65D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">25 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 3.63D-11 7.67D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 7.29D-15 5.76D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.61D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 605 with 123 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 287.73 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">468.891 6.744 292.054 -0.060 -0.127 102.248</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">911.156 49.341 644.690 -0.157 -0.345 161.833</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">PT3520.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-16T12:54:49.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="85">-18.80275 -14.06438 -14.05235 -14.00336 -9.98467 -9.96261 -9.96167 -9.95741 -9.95006 -9.95006 -9.94924 -9.94289 -9.94238 -9.92663 -9.91858 -9.91558 -9.91419 -9.91326 -9.91070 -9.90914 -9.90709 -9.90358 -9.90166 -9.90156 -9.89850 -0.97702 -0.92427 -0.90657 -0.82891 -0.78792 -0.77619 -0.76959 -0.73742 -0.70954 -0.69940 -0.68393 -0.67210 -0.66646 -0.64959 -0.63718 -0.59294 -0.58116 -0.56067 -0.54868 -0.54267 -0.52472 -0.51190 -0.49101 -0.48526 -0.47578 -0.46380 -0.44111 -0.44055 -0.43450 -0.42669 -0.41643 -0.40836 -0.39814 -0.39367 -0.39259 -0.38843 -0.38249 -0.38031 -0.37660 -0.36691 -0.36312 -0.35474 -0.33969 -0.32353 -0.31757 -0.31420 -0.31166 -0.30923 -0.30707 -0.30038 -0.29301 -0.29281 -0.26942 -0.26551 -0.25253 -0.22983 -0.22062 -0.20297 -0.18742 -0.17262</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="195">-0.07311 -0.05475 -0.03306 -0.01990 -0.01774 -0.01169 0.01212 0.02517 0.04058 0.04946 0.06077 0.08228 0.08237 0.09619 0.09840 0.09964 0.10092 0.11600 0.11974 0.12675 0.12913 0.13506 0.14267 0.14433 0.14497 0.15377 0.15454 0.16823 0.16846 0.17944 0.18180 0.18366 0.19314 0.19731 0.19943 0.20912 0.21748 0.21844 0.22311 0.22403 0.23192 0.23529 0.24280 0.24413 0.25253 0.25853 0.26378 0.27331 0.27932 0.28128 0.28982 0.29191 0.29636 0.30296 0.30575 0.31024 0.31656 0.31897 0.32714 0.32890 0.33419 0.34045 0.34624 0.34950 0.34953 0.35911 0.36348 0.36494 0.36800 0.37453 0.37693 0.38508 0.39071 0.39416 0.39630 0.40094 0.40209 0.41216 0.41439 0.41589 0.42431 0.42510 0.42768 0.42999 0.44850 0.45466 0.45969 0.46807 0.47082 0.49008 0.49378 0.49504 0.50384 0.51124 0.51713 0.54405 0.55349 0.55932 0.57788 0.58918 0.59078 0.59285 0.60735 0.61332 0.62369 0.62483 0.63318 0.64212 0.64501 0.64668 0.65596 0.67882 0.68113 0.70033 0.70051 0.70418 0.72812 0.73610 0.78286 0.81143 0.82550 0.84268 0.84318 0.84800 0.86569 0.87418 0.89267 0.90457 0.90677 0.92802 0.93513 0.94444 0.96605 0.97523 0.98954 1.00084 1.00625 1.01253 1.03124 1.04459 1.05297 1.06263 1.06398 1.07783 1.08614 1.09276 1.10396 1.11521 1.13056 1.14699 1.15213 1.17374 1.18043 1.20519 1.21269 1.22750 1.24546 1.24995 1.26870 1.30587 1.31447 1.32646 1.32985 1.38298 1.42824 1.46833 1.48377 1.53108 1.55927 1.79497 22.25065 22.43835 22.46481 22.50828 22.52308 22.56085 22.57244 22.58039 22.58111 22.59232 22.61661 22.65184 22.67912 22.68202 22.68445 22.72835 22.75454 22.75761 22.79133 22.80022 22.84167 31.51914 31.52327 31.54677 41.55424</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="40">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">-0.266360 -0.232935 -0.478450 -0.050155 0.117639 0.034238 0.102731 0.013554 0.182660 0.229757 0.198354 -0.065819 0.372517 0.194764 -0.671469 -0.386259 -0.376704 -0.333546 -0.382273 -0.252114 -0.232660 -0.287324 -0.213118 -0.356912 -0.514710 0.312539 0.249499 0.237119 0.238218 0.271726 0.223154 0.266582 0.230154 0.224192 0.222986 0.226065 0.223687 0.247197 0.246714 0.234763</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">-0.266360 -0.232935 -0.165911 -0.050155 0.117639 0.034238 0.102731 0.013554 0.182660 0.229757 0.198354 -0.065819 0.372517 0.194764 0.053367 -0.114533 -0.153550 -0.066965 -0.152120 -0.027922 -0.009674 -0.061259 0.010568 -0.356912 0.213964</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">-1.00529131e+00 -2.30160584e+00 1.18958199e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.68891344e+02 6.74358470e+00 2.92054077e+02 -5.99987983e-02 -1.27479205e-01 1.02247955e+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">-6.1168 -3.5779 -2.6209 -0.0008 -0.0004 0.0006 13.8337 40.1214 62.0163</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="114">13.7260 40.1180 62.0155 80.4741 106.2303 109.0730 120.0984 128.0467 132.6899 154.3942 197.9775 225.1866 247.5711 251.7889 264.9000 274.1539 291.2034 316.2879 341.8640 351.2151 363.7777 387.8264 432.3362 435.3140 442.4368 458.6044 490.1745 526.0265 535.5147 542.5977 566.3050 569.4983 572.6528 622.4273 637.5219 656.9020 658.2453 679.9365 746.6931 753.3580 755.4555 758.1991 771.5641 776.0501 816.7156 825.3479 856.3126 857.4549 860.5591 879.9278 917.0276 941.8165 944.2476 981.8208 983.3377 996.9865 1019.0217 1020.5263 1050.5125 1091.1654 1105.3600 1108.8375 1117.9485 1125.7353 1129.8662 1162.9484 1167.8961 1176.8262 1197.0803 1221.1870 1246.4278 1268.2965 1274.4183 1317.7621 1329.9809 1348.5098 1370.6996 1392.3122 1405.8981 1413.6118 1422.7050 1429.6612 1443.3348 1454.7739 1464.7548 1467.1259 1467.7413 1475.8868 1478.9723 1483.0364 1484.6320 1498.5796 1568.6556 1583.7806 1587.1599 1619.8284 1628.0224 1646.8772 2149.8494 2967.8306 2995.1537 3042.4247 3101.3072 3116.1908 3126.3371 3126.6809 3127.9879 3141.4623 3142.1974 3159.2672 3159.7228 3181.1531 3188.0143 3632.1807</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">3.5198 3.8953 3.6702 2.3785 2.1217 2.5252 5.1549 3.6799 6.9622 5.2219 5.3612 2.0149 1.6606 3.7395 5.2037 4.2004 4.7998 5.7572 5.8429 6.0051 6.2138 7.7177 6.1331 2.5886 1.2706 3.1642 8.5249 9.4776 6.1460 6.0406 3.7626 5.8003 4.0787 7.1727 6.6801 5.9247 10.0392 5.7298 1.7581 5.2554 1.3951 2.3779 3.9573 6.9878 5.8611 6.7279 5.3747 1.4866 1.5172 7.2114 5.4681 1.3778 1.3771 1.3137 1.3161 8.2087 2.1238 2.1370 6.0592 2.8983 1.2561 2.2407 1.2950 1.8219 1.5166 1.4013 1.1730 1.2056 2.2304 3.0508 1.7115 2.0603 3.3366 3.8591 2.3973 2.5527 3.3010 4.6365 4.7097 2.8244 2.9015 3.5527 1.7525 1.7388 2.2962 1.0499 1.1625 2.8272 1.0456 2.8829 3.1510 1.2887 10.3218 6.3972 6.9278 7.4196 7.1901 9.8158 12.6116 1.0378 1.0297 1.1025 1.1053 1.0947 1.1036 1.0862 1.0854 1.0910 1.0909 1.0965 1.0971 1.0964 1.0957 1.0799</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="114">0.0004 0.0037 0.0083 0.0091 0.0141 0.0177 0.0438 0.0355 0.0722 0.0733 0.1238 0.0602 0.0600 0.1397 0.2151 0.1860 0.2398 0.3393 0.4023 0.4364 0.4845 0.6839 0.6754 0.2890 0.1465 0.3921 1.2068 1.5451 1.0384 1.0478 0.7110 1.1084 0.7881 1.6372 1.5996 1.5063 2.5629 1.5607 0.5775 1.7573 0.4691 0.8054 1.3880 2.4795 2.3034 2.7002 2.3220 0.6440 0.6620 3.2898 2.7092 0.7201 0.7234 0.7461 0.7498 4.8073 1.2994 1.3113 3.9397 2.0332 0.9042 1.6232 0.9536 1.3603 1.1407 1.1166 0.9427 0.9837 1.8831 2.6806 1.5666 1.9526 3.1928 3.9483 2.4984 2.7350 3.6541 5.2956 5.4847 3.3253 3.4602 4.2784 2.1510 2.1681 2.9027 1.3315 1.4755 3.6283 1.3476 3.7358 4.0920 1.7051 14.9644 9.4543 10.2822 11.4702 11.2280 15.6854 34.3429 5.3856 5.4426 6.0129 6.2636 6.2633 6.3551 6.2563 6.2572 6.3436 6.3462 6.4478 6.4538 6.5373 6.5611 8.3943</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="114">9.4635 0.0108 1.0199 0.0822 0.2914 0.5954 0.2109 2.5921 1.3291 0.1380 5.1609 0.7879 0.5192 0.7100 4.0761 1.7332 0.6373 1.5476 2.0839 0.0585 1.1193 0.5096 0.4973 44.2588 45.7258 7.3754 8.6380 0.0312 3.3903 2.3731 3.6547 2.6628 0.0280 9.2322 9.8279 0.1947 0.0515 8.2090 2.2143 2.5103 193.4530 0.2374 4.5716 4.8614 0.0045 25.6898 3.0107 0.4040 0.0559 0.5954 1.9973 2.9742 2.9839 0.3860 0.0651 40.3256 30.9730 2.4840 0.2073 29.7575 0.0452 18.7906 0.4067 35.7570 0.7082 11.4562 15.6974 14.0383 56.1521 44.1573 5.4535 0.3879 46.3966 96.7831 26.9095 34.1657 179.9377 31.5673 8.1371 57.7745 26.8941 1.9368 5.4399 18.6793 30.5697 16.3507 48.8789 11.0031 14.6934 27.4772 23.3732 30.6472 100.4812 2.7095 16.4005 12.4256 12.9647 88.3028 125.5391 61.2725 45.7691 25.8121 23.5235 9.4632 19.1866 0.8987 0.4285 16.4087 20.3959 40.4018 32.2791 13.7104 11.0686 43.9427</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="40">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</array>
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               <property>
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