<?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-KIMIK2062</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000135567</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-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">#popt=(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="N"
                        id="a1"
                        x3="0.6903"
                        y3="-0.4350"
                        z3="0.0071"/>
                  <atom elementType="N"
                        id="a2"
                        x3="5.8613"
                        y3="-1.6252"
                        z3="0.6262"/>
                  <atom elementType="N"
                        id="a3"
                        x3="6.7534"
                        y3="0.0408"
                        z3="-0.5402"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-6.7305"
                        y3="0.6147"
                        z3="-0.0257"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-6.3949"
                        y3="-1.5793"
                        z3="0.0485"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.9685"
                        y3="0.0760"
                        z3="-0.0103"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.8544"
                        y3="1.4670"
                        z3="-0.0570"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.2254"
                        y3="0.5822"
                        z3="-0.0273"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.4645"
                        y3="1.7718"
                        z3="-0.0674"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.6466"
                        y3="0.3326"
                        z3="-0.0187"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.2045"
                        y3="-0.5801"
                        z3="0.0116"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.3568"
                        y3="0.2108"
                        z3="-0.0150"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.0300"
                        y3="2.2435"
                        z3="-0.0830"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.2732"
                        y3="1.6009"
                        z3="-0.0615"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.5139"
                        y3="1.2622"
                        z3="0.5542"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.1521"
                        y3="-0.8384"
                        z3="-0.5830"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.3938"
                        y3="-0.1503"
                        z3="-0.0012"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.6528"
                        y3="-0.4249"
                        z3="0.0064"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.8877"
                        y3="1.0207"
                        z3="0.5632"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.5259"
                        y3="-1.0799"
                        z3="-0.5743"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.8146"
                        y3="-0.4002"
                        z3="0.0082"/>
                  <atom elementType="C"
                        id="a22"
                        x3="7.1797"
                        y3="-1.9458"
                        z3="0.4644"/>
                  <atom elementType="C"
                        id="a23"
                        x3="7.7093"
                        y3="-0.9029"
                        z3="-0.2588"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.9731"
                        y3="0.0466"
                        z3="-0.0060"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-7.7401"
                        y3="-1.3079"
                        z3="0.0394"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.4752"
                        y3="-1.4216"
                        z3="0.0539"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.0299"
                        y3="2.7622"
                        z3="-0.1055"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.2385"
                        y3="-1.6647"
                        z3="0.0347"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.9790"
                        y3="3.3279"
                        z3="-0.1186"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.1710"
                        y3="2.2155"
                        z3="-0.0787"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.1460"
                        y3="2.1780"
                        z3="1.0103"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.5053"
                        y3="-1.5766"
                        z3="-1.0502"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.5349"
                        y3="1.7585"
                        z3="1.0309"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.9001"
                        y3="-1.9963"
                        z3="-1.0246"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.1793"
                        y3="-2.1778"
                        z3="1.1289"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.5379"
                        y3="1.6067"
                        z3="-0.0720"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.6048"
                        y3="-2.8539"
                        z3="0.8666"/>
                  <atom elementType="H"
                        id="a38"
                        x3="8.7305"
                        y3="-0.7830"
                        z3="-0.5899"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-8.8767"
                        y3="0.6382"
                        z3="-0.0276"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-8.4727"
                        y3="-2.1013"
                        z3="0.0656"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a36" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
               </bondArray>
               <formula concise="C 20 H 15 N 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">310.2474999999998</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/C20H15N5/c1-3-14(19-21-7-8-22-19)4-2-13(1)17-11-15-5-6-16(12-18(15)25-17)20-23-9-10-24-20/h1-12,21,23,25H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,19,20,13,14,24,25,22,23,9,11,10,17,7,12,8,6,21,18,4,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.2/rA:40NNN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1;s6;s1;s7s8;s8;s6;s11;s7;s12s13;s10;s10;;s2s3s12;s15s17;s16s17;s4s5s17;s2;s3s22;s4;s5s24;s1;s9;s11;s13;s14;s15;s16;s19;s20;s2;s4;s22;s23;s24;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-2975.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=000135567.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000135567</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">14 14 14 14 14 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">14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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">2 2 2 2 2 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 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 17 19 20 22 22 23 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">6 8 26 18 22 35 18 23 21 24 36 21 25 7 11 9 13 9 10 27 15 16 12 28 14 18 14 29 30 19 31 20 32 19 20 21 33 34 23 37 38 25 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.3767 1.3691 1.0109 1.3669 1.3664 1.0115 1.3141 1.3724 1.3675 1.3664 1.0116 1.3148 1.3723 1.3965 1.3995 1.423 1.4091 1.3758 1.443 1.0822 1.3945 1.3947 1.3979 1.0854 1.3934 1.4437 1.3996 1.0862 1.0882 1.3949 1.0872 1.3949 1.087 1.395 1.3949 1.4426 1.0872 1.0875 1.3752 1.0803 1.0802 1.3751 1.0803 1.0802</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="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">6 6 8 18 18 22 18 21 21 24 21 1 1 7 6 6 9 1 1 9 7 7 8 8 8 15 6 6 12 11 11 14 7 7 14 12 12 13 10 10 19 10 10 20 19 19 20 2 2 3 15 15 17 16 16 17 4 4 5 2 2 23 3 3 22 4 4 25 5 5 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 1 1 2 2 2 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">8 26 26 22 35 35 23 24 36 36 25 7 11 11 9 13 13 9 10 10 8 27 27 15 16 16 12 28 28 14 18 18 14 29 29 13 30 30 19 31 31 20 32 32 20 21 21 3 12 12 17 33 33 17 34 34 5 17 17 23 37 37 22 38 38 25 39 39 24 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="71">110.1757 124.0856 125.7316 107.4285 127.0296 125.5346 104.7364 107.4666 126.9707 125.556 104.7783 107.1153 130.2243 122.6604 107.0626 118.7734 134.164 107.9251 122.0109 130.064 107.7212 126.0527 126.2253 119.9804 119.9862 120.0334 117.5468 119.7666 122.6815 121.0398 119.3793 119.5809 119.1928 120.7688 120.0384 120.7868 120.9643 118.2486 119.9856 121.561 118.45 119.9868 121.8991 118.1083 119.9943 120.0059 119.9999 111.8416 122.0278 126.1306 120.0028 118.137 121.8541 119.9971 118.8301 121.1719 111.76 122.0665 126.1735 104.8276 122.1944 132.9778 111.1658 121.2848 127.5493 104.8272 122.1869 132.9857 111.1679 121.29 127.5421</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="108">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 D108</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">8 8 26 26 6 6 26 26 22 22 35 35 18 18 35 35 23 23 18 18 24 24 36 36 21 21 36 36 25 25 21 21 1 1 11 11 1 1 7 7 6 6 13 13 6 6 9 9 1 1 10 10 1 1 9 9 8 8 16 16 8 8 15 15 6 6 28 28 11 11 18 18 11 11 14 14 7 7 29 29 10 10 31 31 10 10 32 32 20 20 21 21 19 19 21 21 19 19 20 20 2 2 37 37 4 4 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">6 6 6 6 8 8 8 8 18 18 18 18 22 22 22 22 18 18 23 23 21 21 21 21 24 24 24 24 21 21 25 25 7 7 7 7 11 11 11 11 9 9 9 9 13 13 13 13 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 12 12 12 12 14 14 14 14 18 18 18 18 14 14 14 14 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="108">7 11 7 11 9 10 9 10 3 12 3 12 23 37 23 37 2 12 22 38 5 17 5 17 25 39 25 39 4 17 24 40 9 13 9 13 12 28 12 28 8 27 8 27 14 29 14 29 7 27 7 27 15 16 15 16 19 31 19 31 20 32 20 32 14 18 14 18 13 30 13 30 2 3 2 3 12 30 12 30 17 33 17 33 17 34 17 34 15 33 15 33 16 34 16 34 4 5 4 5 3 38 3 38 5 40 5 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="108">0.018 -179.9869 -179.0682 0.9269 -0.011 -179.9978 179.0567 -0.9301 -0.0067 179.9803 179.0479 -0.9651 -0.0153 179.8617 -179.0879 0.7892 0.0256 -179.9607 -0.0358 -179.9491 -0.0111 179.9825 -179.1101 0.8835 -0.0108 -179.8752 179.1043 -0.7601 0.0279 -179.9654 -0.0352 179.9406 -0.0177 179.9862 179.9868 -0.0094 -179.9906 0.8151 0.0039 -179.1905 0.0113 -179.6855 -179.9934 0.3099 0.0066 -179.9506 -179.9883 0.0544 -0.0004 179.6956 179.985 -0.3189 149.9978 -29.9833 -29.9858 150.033 -179.9663 -0.6402 0.0148 179.3409 179.9789 -0.9165 -0.0023 179.1024 0.0044 179.9914 179.1735 -0.8395 -0.0071 179.787 -179.994 -0.2 -29.9814 150.0037 150.0058 -30.0091 0.0014 -179.7982 179.959 0.1594 -0.0215 179.1001 -179.3684 -0.2469 -0.0036 179.6507 -179.1419 0.5125 0.0156 -179.0724 179.9933 0.9054 -0.003 -179.6491 -179.9808 0.3731 30.0089 -149.9984 -150.0133 29.9794 0.032 179.9384 -179.8258 0.0806 0.0287 -179.9452 179.8718 -0.102</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">233</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= 12199 LenP2D= 38591.</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= 4.50D-04 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 16 out of a maximum of 233</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">0.00103 0.00213 0.00621 0.01272 0.01676 0.01924 0.01943 0.01961 0.01981 0.01987 0.02003 0.02030 0.02052 0.02060 0.02085 0.02093 0.02105 0.02126 0.02133 0.02146 0.02156 0.02157 0.02158 0.02161 0.02165 0.02179 0.02214 0.02242 0.02253 0.02287 0.02332 0.02355 0.02417 0.02645 0.04495 0.04712 0.06092 0.15480 0.15887 0.15940 0.15984 0.15995 0.15998 0.16000 0.16000 0.16001 0.16002 0.16010 0.16023 0.16063 0.16103 0.16718 0.22037 0.22195 0.22276 0.22445 0.22951 0.23479 0.23515 0.24027 0.24074 0.24134 0.24488 0.24722 0.24993 0.25002 0.25010 0.25062 0.25305 0.30703 0.35037 0.35115 0.35147 0.35155 0.35205 0.35265 0.35406 0.35729 0.35959 0.35969 0.35994 0.36076 0.39100 0.39158 0.39454 0.39778 0.40073 0.41508 0.42134 0.42752 0.43967 0.44284 0.44308 0.45405 0.45469 0.45714 0.45802 0.45848 0.45913 0.46417 0.46523 0.46784 0.46810 0.46887 0.46974 0.47965 0.49750 0.50261 0.50986 0.51032 0.53779 0.56252 0.60841 0.62004</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.09561361D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00096546 0.00000064</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000049 0.00000015</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="223">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 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 D108</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="223">2.64143 2.66830 1.92226 2.64534 2.64381 1.92386 2.57094 2.64070 2.64446 2.64150 1.92440 2.57098 2.63910 2.72592 2.66145 2.71990 2.68932 2.65712 2.76870 2.05708 2.69140 2.69649 2.68127 2.07334 2.71428 2.77145 2.64647 2.06968 2.06702 2.65386 2.06914 2.65250 2.07282 2.69090 2.68791 2.76648 2.07374 2.06774 2.64298 2.05305 2.05482 2.64470 2.05293 2.05468 1.91798 2.18624 2.17507 1.89069 2.20558 2.18691 1.85375 1.88929 2.20500 2.18889 1.85250 1.86939 2.27330 2.14049 1.86926 2.06732 2.34661 1.88183 2.12834 2.27295 1.88628 2.20397 2.19225 2.10216 2.12985 2.05118 2.05822 2.09875 2.12621 2.09447 2.13286 2.05586 2.08273 2.10276 2.09769 2.12311 2.04379 2.11629 2.11592 2.08313 2.08397 2.11843 2.09944 2.06476 2.06125 2.14710 2.07483 1.91435 2.17982 2.18901 2.11098 2.06348 2.10866 2.10859 2.11505 2.05951 1.91633 2.17940 2.18745 1.83584 2.13977 2.30758 1.93014 2.11544 2.23761 1.83680 2.13968 2.30670 1.92986 2.11646 2.23687 -0.00850 3.13111 -3.05878 0.08082 0.00685 3.13794 3.05784 -0.09425 0.00006 3.14135 -3.14130 -0.00002 0.00003 -3.14146 3.14140 -0.00009 -0.00014 -3.14141 0.00016 3.14144 -0.00005 3.14152 -3.13762 0.00395 0.00003 -3.14150 3.13765 -0.00389 0.00005 -3.14152 -0.00003 -3.14153 0.00685 -3.13306 -3.13294 0.01033 3.13780 0.00018 -0.00605 3.13952 -0.00276 -3.10619 3.13677 0.03334 -0.00801 3.13630 3.13584 -0.00304 -0.00236 3.10139 -3.13228 -0.02853 2.86447 -0.27696 -0.29022 2.85153 3.14127 -0.02045 -0.00048 3.12098 3.13668 -0.04131 -0.00476 3.10044 -0.00036 -3.14014 3.13719 -0.00259 0.00239 -3.13970 -3.14094 0.00016 0.00328 -3.13867 -3.13654 0.00469 0.00196 -3.13912 3.14084 -0.00023 0.00562 3.13568 -3.11582 0.01423 0.00491 3.13667 -3.10100 0.03077 -0.00546 -3.13521 3.13660 0.00685 0.00026 -3.13181 3.14140 0.00933 0.01337 -3.12825 -3.12775 0.01381 -0.00012 -3.14138 3.14136 0.00010 0.00000 3.14149 3.14152 -0.00017</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="223">0.00012 0.00000 0.00000 0.00006 0.00007 0.00001 0.00002 0.00004 0.00009 0.00006 0.00000 0.00000 0.00005 0.00006 -0.00005 0.00004 -0.00002 -0.00002 0.00004 0.00000 0.00003 0.00003 0.00007 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00004 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00007 -0.00003 -0.00003 0.00000 0.00003 -0.00002 -0.00003 -0.00002 0.00005 -0.00001 -0.00001 -0.00005 0.00006 -0.00001 -0.00003 0.00005 0.00004 -0.00001 -0.00003 0.00001 -0.00004 0.00004 0.00001 -0.00001 -0.00001 -0.00004 0.00011 -0.00007 0.00000 0.00001 -0.00001 0.00000 0.00006 -0.00006 0.00002 -0.00005 0.00003 0.00000 -0.00002 0.00002 0.00001 -0.00005 0.00004 0.00001 0.00000 -0.00001 0.00002 -0.00005 0.00003 0.00000 0.00008 -0.00008 -0.00001 0.00002 -0.00001 0.00001 -0.00006 0.00004 0.00000 -0.00004 0.00004 0.00003 -0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00001 -0.00025 -0.00009 0.00133 0.00148 0.00043 0.00013 -0.00113 -0.00144 -0.00011 0.00010 0.00069 0.00089 0.00006 0.00037 -0.00072 -0.00041 0.00011 -0.00010 -0.00007 0.00014 -0.00005 -0.00018 -0.00031 -0.00044 0.00002 -0.00020 0.00028 0.00006 0.00005 0.00019 -0.00004 -0.00014 -0.00003 0.00015 -0.00017 0.00001 -0.00015 -0.00034 0.00003 -0.00017 0.00029 0.00007 0.00007 -0.00016 -0.00004 -0.00004 0.00020 0.00020 -0.00044 -0.00022 -0.00010 0.00012 0.00105 0.00110 0.00067 0.00072 0.00007 0.00006 0.00002 0.00001 -0.00007 -0.00016 -0.00002 -0.00011 -0.00004 0.00002 0.00016 0.00022 0.00001 0.00006 -0.00004 0.00000 0.00103 0.00127 0.00109 0.00133 0.00003 -0.00002 0.00003 -0.00002 -0.00003 -0.00013 -0.00002 -0.00012 0.00004 0.00004 0.00012 0.00012 0.00005 0.00014 -0.00001 0.00009 -0.00005 -0.00005 0.00000 0.00000 0.00068 0.00052 0.00062 0.00047 0.00001 -0.00022 -0.00035 -0.00058 0.00001 0.00012 0.00026 0.00038</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">0.000033 0.000008 0.006670 0.000965</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">-8.552591e-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 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 17 19 20 22 22 23 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">6 8 26 18 22 35 18 23 21 24 36 21 25 7 11 9 13 9 10 27 15 16 12 28 14 18 14 29 30 19 31 20 32 19 20 21 33 34 23 37 38 25 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.3978 1.412 1.0172 1.3999 1.399 1.0181 1.3605 1.3974 1.3994 1.3978 1.0183 1.3605 1.3966 1.4425 1.4084 1.4393 1.4231 1.4061 1.4651 1.0886 1.4242 1.4269 1.4189 1.0972 1.4363 1.4666 1.4005 1.0952 1.0938 1.4044 1.0949 1.4036 1.0969 1.424 1.4224 1.464 1.0974 1.0942 1.3986 1.0864 1.0874 1.3995 1.0864 1.0873</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">6 6 8 18 18 22 18 21 21 24 21 1 1 7 6 6 9 1 1 9 7 7 8 8 8 15 6 6 12 11 11 14 7 7 14 12 12 13 10 10 19 10 10 20 19 19 20 2 2 3 15 15 17 16 16 17 4 4 5 2 2 23 3 3 22 4 4 25 5 5 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 1 1 2 2 2 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">8 26 26 22 35 35 23 24 36 36 25 7 11 11 9 13 13 9 10 10 8 27 27 15 16 16 12 28 28 14 18 18 14 29 29 13 30 30 19 31 31 20 32 32 20 21 21 3 12 12 17 33 33 17 34 34 5 17 17 23 37 37 22 38 38 25 39 39 24 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="71">109.8922 125.2624 124.6224 108.3288 126.3702 125.301 106.2122 108.2483 126.3372 125.4141 106.1406 107.1084 130.2503 122.6412 107.1007 118.4486 134.4506 107.8208 121.9451 130.2307 108.0757 126.2784 125.6066 120.4449 122.0313 117.5238 117.9272 120.2496 121.8227 120.004 122.2039 117.7921 119.3317 120.4794 120.1888 121.645 117.1007 121.2543 121.2331 119.3545 119.4024 121.377 120.289 118.3023 118.1011 123.0196 118.8793 109.6845 124.8946 125.421 120.9504 118.2288 120.8174 120.8132 121.1835 118.001 109.7977 124.8705 125.3318 105.1858 122.5996 132.2146 110.5887 121.2055 128.2057 105.2409 122.5948 132.1644 110.5726 121.2641 128.1633</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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">8 8 26 26 6 6 26 26 22 22 35 35 18 18 35 35 23 23 18 18 24 24 36 36 21 21 36 36 25 25 21 21 1 1 11 11 1 1 7 7 6 6 13 13 6 6 9 9 1 1 10 10 1 1 9 9 8 8 16 16 8 8 15 15 6 6 28 28 11 11 18 18 11 11 14 14 7 7 29 29 10 10 31 31 10 10 32 32 20 20 21 21 19 19 21 21 19 19 20 20 2 2 37 37 4 4 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">6 6 6 6 8 8 8 8 18 18 18 18 22 22 22 22 18 18 23 23 21 21 21 21 24 24 24 24 21 21 25 25 7 7 7 7 11 11 11 11 9 9 9 9 13 13 13 13 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 12 12 12 12 14 14 14 14 18 18 18 18 14 14 14 14 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="107">7 11 7 11 9 10 9 10 3 12 3 12 23 37 23 37 2 12 22 38 5 17 5 17 25 39 25 39 4 17 24 40 9 13 9 13 12 28 12 28 8 27 8 27 14 29 14 29 7 27 7 27 15 16 15 16 19 31 19 31 20 32 20 32 14 18 14 18 13 30 13 30 2 3 2 3 12 30 12 30 17 33 17 33 17 34 17 34 15 33 15 33 16 34 16 34 4 5 4 5 3 38 3 38 5 40 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="107">-0.4868 179.3991 -175.2551 4.6309 0.3924 179.7907 175.2015 -5.4003 0.0037 179.9858 -179.9832 -0.001 0.002 -179.9924 179.989 -0.0054 -0.0077 -179.9898 0.0092 179.9915 -0.0027 179.9957 -179.7723 0.2262 0.0016 180.0051 179.7738 -0.2227 0.0026 -179.9958 -0.0016 180.0036 0.3924 -179.5114 -179.5043 0.592 179.7829 0.0104 -0.3465 179.881 -0.158 -177.9713 179.7234 1.9101 -0.4588 179.6968 179.6701 -0.1743 -0.1354 177.6963 -179.4667 -1.6349 164.1218 -15.8689 -16.6285 163.3808 179.9817 -1.172 -0.0272 178.8191 179.7183 -2.3669 -0.2727 177.6421 -0.0208 -179.9168 179.7479 -0.1481 0.137 -179.8916 -179.9624 0.009 0.1879 -179.8328 -179.7104 0.269 0.1121 -179.8581 179.957 -0.0132 0.3222 179.6609 -178.5236 0.8152 0.2811 179.718 -177.6739 1.7629 -0.3129 -179.6345 179.7138 0.3923 0.0147 -179.4397 179.9891 0.5347 0.7663 -179.2355 -179.2068 0.7915 -0.0069 180.0123 179.9868 0.006 0.0 -180.0057 -180.004</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="N"
                                 id="a1"
                                 x3="0.6903"
                                 y3="-0.4350"
                                 z3="0.0071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="5.8613"
                                 y3="-1.6252"
                                 z3="0.6262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="6.7534"
                                 y3="0.0408"
                                 z3="-0.5402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-6.7305"
                                 y3="0.6147"
                                 z3="-0.0257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-6.3949"
                                 y3="-1.5793"
                                 z3="0.0485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.9685"
                                 y3="0.0760"
                                 z3="-0.0103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.8544"
                                 y3="1.4670"
                                 z3="-0.0570">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.2254"
                                 y3="0.5822"
                                 z3="-0.0273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.4645"
                                 y3="1.7718"
                                 z3="-0.0674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.6466"
                                 y3="0.3326"
                                 z3="-0.0187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.2045"
                                 y3="-0.5801"
                                 z3="0.0116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.3568"
                                 y3="0.2108"
                                 z3="-0.0150">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.0300"
                                 y3="2.2435"
                                 z3="-0.0830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.2732"
                                 y3="1.6009"
                                 z3="-0.0615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.5139"
                                 y3="1.2622"
                                 z3="0.5542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.1521"
                                 y3="-0.8384"
                                 z3="-0.5830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.3938"
                                 y3="-0.1503"
                                 z3="-0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.6528"
                                 y3="-0.4249"
                                 z3="0.0064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.8877"
                                 y3="1.0207"
                                 z3="0.5632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.5259"
                                 y3="-1.0799"
                                 z3="-0.5743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.8146"
                                 y3="-0.4002"
                                 z3="0.0082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="7.1797"
                                 y3="-1.9458"
                                 z3="0.4644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="7.7093"
                                 y3="-0.9029"
                                 z3="-0.2588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.9731"
                                 y3="0.0466"
                                 z3="-0.0060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-7.7401"
                                 y3="-1.3079"
                                 z3="0.0394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.4752"
                                 y3="-1.4216"
                                 z3="0.0539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.0299"
                                 y3="2.7622"
                                 z3="-0.1055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.2385"
                                 y3="-1.6647"
                                 z3="0.0347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.9790"
                                 y3="3.3279"
                                 z3="-0.1186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.1710"
                                 y3="2.2155"
                                 z3="-0.0787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.1460"
                                 y3="2.1780"
                                 z3="1.0103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.5053"
                                 y3="-1.5766"
                                 z3="-1.0502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.5349"
                                 y3="1.7585"
                                 z3="1.0309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.9001"
                                 y3="-1.9963"
                                 z3="-1.0246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.1793"
                                 y3="-2.1778"
                                 z3="1.1289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.5379"
                                 y3="1.6067"
                                 z3="-0.0720">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.6048"
                                 y3="-2.8539"
                                 z3="0.8666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="8.7305"
                                 y3="-0.7830"
                                 z3="-0.5899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-8.8767"
                                 y3="0.6382"
                                 z3="-0.0276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-8.4727"
                                 y3="-2.1013"
                                 z3="0.0656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a35" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a36" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 15 N 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">310.2474999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H15N5/c1-3-14(19-21-7-8-22-19)4-2-13(1)17-11-15-5-6-16(12-18(15)25-17)20-23-9-10-24-20/h1-12,21,23,25H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,19,20,13,14,24,25,22,23,9,11,10,17,7,12,8,6,21,18,4,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.2/rA:40NNN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1;s6;s1;s7s8;s8;s6;s11;s7;s12s13;s10;s10;;s2s3s12;s15s17;s16s17;s4s5s17;s2;s3s22;s4;s5s24;s1;s9;s11;s13;s14;s15;s16;s19;s20;s2;s4;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 5.342200 0.000000 6.106317 2.220785 0.000000 7.494746 12.806075 13.505911 0.000000 7.177130 12.269893 13.260810 2.220759 0.000000 1.376670 4.295708 4.814281 8.715678 8.525839 0.000000 2.230884 5.107221 5.125205 8.627161 8.794431 1.396453 0.000000 1.369082 6.507503 7.018535 6.505181 6.537626 2.251605 2.260381 0.000000 2.219573 6.414526 6.539890 7.287568 7.635095 2.267380 1.422966 1.375761 0.000000 2.459873 7.785720 8.421230 5.091726 5.119202 3.624205 3.680398 1.442977 2.555467 0.000000 2.518388 2.920369 3.644817 10.006656 9.651334 1.399515 2.453180 3.621694 3.611824 4.936305 0.000000 3.723005 2.458771 2.459355 11.094660 10.899887 2.392106 2.800323 4.597243 4.193980 6.004637 1.397865 0.000000 3.557622 4.846242 4.350244 9.895637 10.171521 2.414565 1.409136 3.655222 2.608550 5.052352 2.830568 2.428352 0.000000 4.121501 3.660972 2.968915 11.047863 11.132571 2.763980 2.422508 4.612626 3.812537 6.054292 2.429861 1.393388 1.399623 0.000000 3.666975 8.859246 9.411290 4.305259 4.836529 4.670936 4.415603 2.457188 3.084955 1.394482 6.032295 6.973948 5.666022 6.823381 0.000000 2.930902 8.142223 8.948897 4.835683 4.353054 4.259514 4.652267 2.457454 3.731700 1.394706 5.395686 6.617343 6.049981 6.892505 2.415915 0.000000 5.092072 10.379597 11.161860 2.458860 2.459454 6.366330 6.454361 4.232351 5.225125 2.789374 7.610457 8.758058 7.800627 8.842354 2.416123 2.416028 0.000000 4.962510 1.366874 1.314142 12.426903 12.102954 3.718232 4.243954 5.963943 5.634660 7.338643 2.453220 1.443672 3.742650 2.451892 8.357116 7.838038 10.050355 0.000000 4.835948 10.101869 10.742937 2.931408 3.648420 5.959567 5.792715 3.735427 4.461329 2.415495 7.291510 8.304338 7.054600 8.205314 1.394894 2.789684 1.394964 9.665450 0.000000 4.304679 9.479350 10.340268 3.666346 2.977993 5.642928 5.975109 3.735651 4.930764 2.415702 6.774316 8.007227 7.366559 8.262906 2.789819 1.394892 1.394937 9.220346 2.416056 0.000000 6.504993 11.756240 12.587686 1.367496 1.314781 7.797676 7.893304 5.674991 6.644576 4.232014 9.020895 10.189761 9.231707 10.284599 3.735815 3.735698 1.442640 11.467427 2.457626 2.457528 0.000000 6.678619 1.366434 2.266613 14.152386 13.585914 5.609779 6.346486 7.840157 7.693976 9.128421 4.227574 3.584622 5.921984 4.615560 10.211034 9.455468 11.721199 2.203253 11.458500 10.790670 13.093847 0.000000 7.039602 2.172567 1.372407 14.521201 14.123753 5.828961 6.319573 8.075802 7.725140 9.440179 4.524438 3.541048 5.641506 4.256140 10.481529 9.866939 12.129212 2.127911 11.784156 11.241023 13.535873 1.375185 0.000000 8.676786 13.949380 14.736187 1.366448 2.266547 9.941644 9.929748 7.766220 8.612385 6.332974 11.195169 12.330997 11.220540 12.344667 5.620887 5.916096 3.584715 13.634061 4.238320 4.622722 2.204304 15.290464 15.713151 0.000000 8.475532 13.617749 14.567651 2.172538 1.372335 9.806863 9.988183 7.749041 8.764212 6.310734 10.968807 12.191981 11.341185 12.360853 5.846674 5.642123 3.541103 13.422017 4.531857 4.264750 2.128953 14.939477 15.457584 1.375144 0.000000 1.010860 5.420245 6.473590 7.488322 6.871912 2.115862 3.202890 2.124299 3.195721 2.754001 2.856395 4.211448 4.469754 4.855268 4.048185 2.765587 5.032534 5.272875 5.025844 4.064504 6.372357 6.737478 7.259410 8.575137 8.216100 0.000000 3.266634 7.334159 7.266391 7.093739 7.755668 3.314046 2.238012 2.196291 1.082230 2.953158 4.611157 5.023932 3.044693 4.399562 3.025909 4.237151 5.297420 6.464297 4.339075 5.255970 6.646193 8.579609 8.510561 8.451769 8.772663 4.210449 0.000000 2.829531 2.688961 3.948894 10.226450 9.633788 2.155217 3.425155 4.129286 4.417582 5.277903 1.085379 2.184162 3.915527 3.426952 6.475085 5.488433 7.781176 2.714176 7.633702 6.816889 9.141022 3.974508 4.544726 11.341525 10.984397 2.774039 5.469206 0.000000 4.406060 5.778891 5.022835 10.081888 10.581991 3.407006 2.175194 4.220827 2.957495 5.511622 3.916665 3.409601 1.086182 2.158875 5.906922 6.625852 8.152904 4.609592 7.275960 7.870838 9.552079 6.767398 6.347839 11.433639 11.679671 5.371827 3.002895 5.001689 0.000000 5.206648 3.965397 2.728789 12.008791 12.173197 3.852031 3.400082 5.638390 4.727382 7.073089 3.419160 2.164671 2.141187 1.088152 7.769622 7.950372 9.853345 2.685346 9.159674 9.313504 11.293044 4.652553 4.024900 13.322041 13.383751 5.941096 5.170156 4.336285 2.458432 0.000000 3.984818 8.872920 9.282833 4.953266 5.752870 4.731716 4.200934 2.704052 2.853269 2.171116 6.101833 6.870773 5.290612 6.533600 1.087229 3.411350 3.390681 8.282764 2.138401 3.876725 4.594556 10.211386 10.403341 6.287354 6.662440 4.554395 2.514128 6.686627 5.372365 7.397690 0.000000 2.691058 7.555096 8.431027 5.757961 5.011520 3.984942 4.640855 2.710145 4.007217 2.174627 4.929772 6.215356 6.008127 6.668215 3.413233 1.086998 3.387944 7.326746 3.876191 2.134483 4.590664 8.823806 9.273027 6.749635 6.334995 2.272761 4.698349 4.867074 6.710510 7.739303 4.330494 0.000000 5.758674 10.940484 11.525822 2.691717 3.945329 6.797729 6.487808 4.590780 5.118637 3.387791 8.149008 9.085792 7.661835 8.876982 2.134947 3.876377 2.174548 10.469292 1.087180 3.413395 2.709895 12.299375 12.596301 3.978314 4.545238 6.014039 4.810012 8.551986 7.761640 9.779803 2.425541 4.963098 0.000000 4.957200 9.906956 10.857324 3.978227 2.747628 6.305846 6.785644 4.598553 5.845044 3.393210 7.318106 8.606218 8.178557 8.981661 3.877110 2.142720 2.167672 9.736024 3.409333 1.087467 2.698059 11.179519 11.685895 4.669081 4.043710 4.542763 6.239629 7.224381 8.745854 10.045837 4.964118 2.431434 4.327421 0.000000 4.944381 1.011533 3.191531 12.287168 11.639913 4.084927 5.074040 6.177797 6.265765 7.362880 2.775039 2.773161 5.063209 4.064067 8.446846 7.646831 9.850489 2.134682 9.631246 8.937941 11.192929 2.120609 3.154676 13.387366 12.994408 4.884263 7.241800 2.286318 6.058903 4.556254 8.523326 7.056472 10.481877 9.333060 0.000000 7.511436 12.832491 13.391412 1.011584 3.191483 8.643245 8.393476 6.395253 7.004348 5.054798 9.985161 10.983910 9.589074 10.811107 4.086977 5.047264 2.772945 12.359074 2.787550 4.067219 2.134770 14.180287 14.467747 2.120865 3.154772 7.640028 6.668755 10.309774 9.671406 11.724718 4.559226 6.034678 2.291602 4.565856 12.371636 0.000000 7.375644 2.146459 3.329152 14.775934 14.081388 6.412577 7.251918 8.597550 8.558817 9.824762 5.026314 4.551825 6.914768 5.639696 10.928310 10.067804 12.330001 3.232691 12.131864 11.362911 13.668862 1.080333 2.254739 15.869635 15.444751 7.317319 9.479698 4.601177 7.783527 5.702262 10.973549 9.396783 12.987438 11.690801 2.531593 14.859135 0.000000 8.069841 3.228081 2.142438 15.534298 15.159795 6.840940 7.254463 9.076808 8.667570 10.452513 5.562342 4.521880 6.473975 5.082294 11.486006 10.882743 13.152723 3.155320 12.798513 12.260005 14.562424 2.206498 1.080210 16.734379 16.490973 8.304954 9.407631 5.597284 7.085293 4.682133 11.385360 10.276832 13.603568 12.696185 4.184586 15.462953 2.770780 0.000000 9.627069 14.925116 15.649910 2.146329 3.329028 10.859776 10.763098 8.651481 9.409817 7.236561 12.142536 13.240406 12.014556 13.185136 6.419742 6.907175 4.551793 14.568380 5.038400 5.646398 3.233576 16.270436 16.659047 1.080255 2.254696 9.576401 9.156690 12.332287 12.157318 14.136066 6.982159 7.764573 4.607247 5.718492 14.381880 2.531788 16.871105 17.673412 0.000000 9.313461 14.352857 15.387973 3.228042 2.142435 10.666070 10.926884 8.673394 9.741259 7.247525 11.775991 13.036425 12.296808 13.273297 6.859968 6.478085 4.521978 14.224752 5.569265 5.091518 3.156348 15.658252 16.229557 2.206400 1.080219 8.973686 9.796791 11.719376 12.674840 14.311049 7.696233 7.075661 5.597868 4.701939 13.693559 4.184692 16.115024 17.266085 2.770697 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0570624 0.0638443 0.0607215</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="80">-9.95800 -9.94804 -9.93923 -9.93536 -9.93527 -9.92602 -9.92429 -9.92288 -9.91606 -9.91393 -9.91306 -9.91276 -9.90991 -9.90954 -9.90675 -9.90480 -9.89848 -9.89679 -9.88938 -9.88767 -0.96399 -0.95455 -0.92244 -0.82019 -0.81078 -0.80666 -0.78246 -0.74042 -0.73005 -0.70070 -0.69444 -0.67963 -0.66946 -0.64367 -0.59961 -0.57876 -0.57313 -0.56670 -0.56370 -0.54856 -0.54431 -0.54125 -0.52912 -0.51266 -0.50351 -0.48408 -0.44412 -0.43993 -0.42731 -0.42418 -0.41248 -0.40864 -0.40273 -0.40046 -0.39872 -0.39283 -0.39069 -0.38883 -0.38563 -0.38402 -0.37138 -0.36722 -0.35731 -0.34551 -0.32538 -0.32134 -0.31346 -0.30763 -0.30495 -0.26941 -0.25900 -0.25702 -0.25025 -0.24189 -0.22038 -0.22013 -0.21055 -0.19922 -0.19595 -0.17208</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="195">-0.07458 -0.04928 -0.04076 -0.01861 -0.00103 0.01551 0.02258 0.04014 0.04398 0.04889 0.05099 0.05682 0.08602 0.10413 0.10638 0.11359 0.12016 0.12478 0.12719 0.12967 0.13540 0.14047 0.15096 0.15492 0.15774 0.16406 0.16768 0.17038 0.17492 0.18164 0.18624 0.19337 0.19379 0.20184 0.20756 0.21377 0.21590 0.22291 0.22885 0.23909 0.24649 0.25277 0.25933 0.26812 0.26966 0.27874 0.28262 0.29098 0.29959 0.30070 0.30504 0.31128 0.31747 0.31848 0.32490 0.33371 0.33604 0.33970 0.34212 0.34412 0.34591 0.35347 0.35488 0.35745 0.35873 0.36285 0.36877 0.37339 0.37579 0.38277 0.38656 0.39143 0.39677 0.39782 0.40535 0.40920 0.41599 0.41775 0.42135 0.42746 0.43029 0.43685 0.44447 0.44660 0.44944 0.46122 0.46330 0.47343 0.47548 0.48419 0.49393 0.49664 0.50632 0.52204 0.53261 0.53517 0.54747 0.55283 0.55615 0.56595 0.56717 0.58826 0.59905 0.61296 0.61713 0.62536 0.63142 0.63480 0.64033 0.64477 0.65542 0.66413 0.66897 0.67820 0.69371 0.71216 0.71714 0.72193 0.74212 0.75043 0.76359 0.78139 0.79088 0.79803 0.80783 0.81853 0.82306 0.84511 0.85478 0.85654 0.86804 0.87371 0.89658 0.91068 0.91896 0.92554 0.94753 0.95228 0.98638 0.99443 1.01230 1.02823 1.03196 1.04331 1.05588 1.06764 1.09431 1.10256 1.11298 1.12449 1.13603 1.14219 1.16174 1.18154 1.18944 1.21570 1.23735 1.24469 1.29436 1.30366 1.31980 1.33028 1.33969 1.36925 1.38015 1.45172 1.47431 1.50493 1.51953 1.52785 22.28206 22.39968 22.42753 22.43804 22.50237 22.53215 22.56353 22.57222 22.59678 22.62961 22.64068 22.65026 22.68917 22.70289 22.71964 22.74077 22.75508 22.77567 22.81639 22.83516 31.43541 31.44539 31.52184 31.56569 31.57599</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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                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-140.9960 -126.5034 -150.6338</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-40.8623 12.4068 -0.0482</array>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-300.6467 14.4657 1.0848 37.2549 36.8441 61.4396 1.1876 -6.7602 10.1455 -28.9449</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-18882.5606 -1226.5177 -267.6699 -1539.4597 368.5090 -119.8447 -22.4446 9.2562 -4.7397 -3332.8212 -3745.7218 -270.7410 -73.5872 70.9108 -22.6336</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="N"
                                 id="a1"
                                 x3="0.705259"
                                 y3="-0.469191"
                                 z3="0.047049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="6.023888"
                                 y3="-1.822065"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="6.939207"
                                 y3="0.236611"
                                 z3="0.061147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-6.944704"
                                 y3="0.624186"
                                 z3="0.212355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-6.527511"
                                 y3="-1.547948"
                                 z3="-0.242328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.008074"
                                 y3="0.036835"
                                 z3="0.026788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.904312"
                                 y3="1.472231"
                                 z3="-0.071484">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-0.223485"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.501764"
                                 y3="1.794291"
                                 z3="-0.098902">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.669752"
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                                 z3="-0.025063">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 y3="-0.632955"
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                           </atom>
                           <atom elementType="C"
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                                 x3="4.427884"
                                 y3="0.150026"
                                 z3="0.041892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.103577"
                                 y3="2.236816"
                                 z3="-0.121053">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.338968"
                                 y3="1.579718"
                                 z3="-0.063639">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.574145"
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                                 z3="0.240828">
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                           </atom>
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                                 z3="-0.288444">
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                           <atom elementType="C"
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                                 z3="-0.014437">
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                              </property>
                           </atom>
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                                 id="a18"
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                                 id="a19"
                                 x3="-3.963324"
                                 y3="1.219348"
                                 z3="0.243102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.615408"
                                 y3="-1.13934"
                                 z3="-0.28076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.95256"
                                 y3="-0.335612"
                                 z3="-0.017277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="7.410332"
                                 y3="-2.00752"
                                 z3="0.220141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="7.953645"
                                 y3="-0.721433"
                                 z3="0.137209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-8.190094"
                                 y3="-0.005087"
                                 z3="0.129145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-7.90651"
                                 y3="-1.34631"
                                 z3="-0.152529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.456925"
                                 y3="-1.446705"
                                 z3="0.179413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.071142"
                                 y3="2.788978"
                                 z3="-0.199535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.278667"
                                 y3="-1.726963"
                                 z3="0.163854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.063573"
                                 y3="3.328408"
                                 z3="-0.200708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.27995"
                                 y3="2.136392"
                                 z3="-0.096963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.177938"
                                 y3="2.420879"
                                 z3="0.466005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.574808"
                                 y3="-1.774752"
                                 z3="-0.536797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.614624"
                                 y3="2.075583"
                                 z3="0.459674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.039986"
                                 y3="-2.126358"
                                 z3="-0.487659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.329925"
                                 y3="-2.565655"
                                 z3="0.237607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.79482"
                                 y3="1.613056"
                                 z3="0.40394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.868165"
                                 y3="-2.990138"
                                 z3="0.292104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="9.002191"
                                 y3="-0.433653"
                                 z3="0.127696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-9.125895"
                                 y3="0.528323"
                                 z3="0.270335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-8.606993"
                                 y3="-2.165848"
                                 z3="-0.29353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a35" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a36" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 15 N 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">310.2474999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H15N5/c1-3-14(19-21-7-8-22-19)4-2-13(1)17-11-15-5-6-16(12-18(15)25-17)20-23-9-10-24-20/h1-12,21,23,25H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,19,20,13,14,24,25,22,23,9,11,10,17,7,12,8,6,21,18,4,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.2/rA:40NNN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1;s6;s1;s7s8;s8;s6;s11;s7;s12s13;s10;s10;;s2s3s12;s15s17;s16s17;s4s5s17;s2;s3s22;s4;s5s24;s1;s9;s11;s13;s14;s15;s16;s19;s20;s2;s4;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 5.489951 0.000000 6.273792 2.256879 0.000000 7.729471 13.197305 13.890143 0.000000 7.318499 12.561958 13.587835 2.258086 0.000000 1.397784 4.428329 4.935298 8.973943 8.685631 0.000000 2.284928 5.281436 5.185993 8.894089 8.958030 1.442493 0.000000 1.412001 6.701096 7.172005 6.725430 6.660946 2.300138 2.303164 0.000000 2.277293 6.607378 6.625154 7.544263 7.784718 2.318064 1.439311 1.406089 0.000000 2.515864 7.999446 8.610242 5.287014 5.222681 3.692158 3.744107 1.465135 2.604769 0.000000 2.545835 3.024017 3.794777 10.268212 9.821290 1.408378 2.501177 3.680595 3.668020 5.015346 0.000000 3.773777 2.541532 2.512889 11.383745 11.089842 2.422503 2.851228 4.672781 4.258856 6.101538 1.418867 0.000000 3.619760 5.010163 4.329674 10.182322 10.348769 2.462093 1.423125 3.712703 2.639271 5.130798 2.880842 2.476900 0.000000 4.173023 3.804898 2.929292 11.327421 11.309049 2.796736 2.437041 4.668309 3.843361 6.131852 2.472743 1.436336 1.400452 0.000000 3.792238 9.190956 9.589009 4.443461 4.970175 4.792738 4.489579 2.507934 3.116536 1.424228 6.174794 7.119991 5.746832 6.921538 0.000000 2.987615 8.313698 9.247262 4.991383 4.344441 4.355850 4.783925 2.529897 3.860288 1.426919 5.494015 6.750507 6.202596 7.033097 2.437787 0.000000 5.234114 10.683947 11.456672 2.538499 2.509543 6.522205 6.600111 4.340258 5.350435 2.875202 7.779805 8.943883 7.958719 9.004421 2.461063 2.457391 0.000000 5.060117 1.399853 1.360481 12.755615 12.346220 3.789045 4.316014 6.079710 5.725091 7.479553 2.526265 1.466587 3.787978 2.485623 8.548653 8.016342 10.285904 0.000000 4.968427 10.440165 10.948245 3.040360 3.803764 6.091201 5.881502 3.801441 4.514924 2.464727 7.444618 8.461460 7.149052 8.315769 1.404362 2.812566 1.423962 9.871650 0.000000 4.384600 9.675079 10.649415 3.799657 2.940881 5.753393 6.109943 3.816939 5.058692 2.468195 6.889420 8.152369 7.521216 8.409073 2.816659 1.403645 1.422378 9.413386 2.441083 0.000000 6.659470 12.070183 12.904699 1.399390 1.360506 7.969464 8.062361 5.803695 6.797164 4.338564 9.203460 10.391966 9.414976 10.468342 3.818514 3.781626 1.463956 11.718765 2.538258 2.485494 0.000000 6.881455 1.399044 2.298557 14.594279 13.953084 5.779373 6.519967 8.067975 7.892013 9.386275 4.387807 3.685346 6.056314 4.730970 10.558141 9.711451 12.082361 2.269067 11.822574 11.071205 13.469169 0.000000 7.253334 2.222281 1.397397 14.959182 14.509688 5.994745 6.438179 8.283507 7.868618 9.685069 4.709240 3.633113 5.686923 4.289699 10.744928 10.192287 12.484790 2.205719 12.074435 11.584141 13.912414 1.398602 0.000000 8.907830 14.329789 15.131385 1.397822 2.298389 10.198768 10.203909 7.990413 8.879086 6.532246 11.452891 12.619233 11.516759 12.630367 5.796319 6.048049 3.680299 13.962309 4.402024 4.730994 2.266549 15.728678 16.159626 0.000000 8.658622 13.942816 14.931397 2.222851 1.396552 10.012204 10.207985 7.924817 8.975818 6.466601 11.177378 12.426347 11.578506 12.590523 6.022505 5.695809 3.628539 13.703237 4.721000 4.298003 2.204025 15.335635 15.875104 1.399515 0.000000 1.017214 5.579622 6.698323 7.685947 6.997890 2.151802 3.267731 2.158841 3.253233 2.796484 2.906332 4.282170 4.545699 4.928344 4.176059 2.773766 5.161213 5.401612 5.162412 4.109760 6.508050 6.976105 7.531840 8.766512 8.370621 0.000000 3.328450 7.539991 7.331634 7.353779 7.896390 3.373014 2.260693 2.223589 1.088561 2.995401 4.676387 5.099369 3.083295 4.437919 3.008510 4.372138 5.405203 6.557307 4.351618 5.387850 6.788318 8.777599 8.635406 8.727133 8.985863 4.270064 0.000000 2.866716 2.747029 4.155205 10.490355 9.816219 2.178112 3.489853 4.204513 4.492155 5.372915 1.097166 2.204238 3.977860 3.479961 6.648156 5.582176 7.968314 2.796084 7.818789 6.933343 9.337249 4.141562 4.781968 11.597350 11.196123 2.835668 5.551035 0.000000 4.477140 5.953681 4.964707 10.375405 10.759622 3.464143 2.192254 4.280640 2.987766 5.591111 3.976002 3.467320 1.095225 2.168718 5.966633 6.791910 8.305519 4.654161 7.349992 8.035917 9.733927 6.895183 6.358317 11.741636 11.924681 5.453514 3.040663 5.073060 0.000000 5.266649 4.038224 2.527311 12.321712 12.369787 3.889553 3.440449 5.716487 4.790417 7.174077 3.441268 2.165859 2.178821 1.093820 7.893452 8.111540 10.038622 2.638379 9.294876 9.481117 11.501584 4.670235 3.920541 13.641083 13.638732 6.014694 5.250531 4.358746 2.518728 0.000000 4.103761 9.238330 9.383884 5.100441 5.930608 4.837280 4.225351 2.721048 2.809366 2.180882 6.235606 6.998109 5.317229 6.592279 1.094943 3.434139 3.447023 8.453916 2.163554 3.911411 4.698891 10.564378 10.612785 6.491903 6.884100 4.688587 2.374195 6.860789 5.361115 7.484514 0.000000 2.691481 7.633865 8.768784 5.928905 4.966631 4.054198 4.781599 2.773320 4.152345 2.195016 4.992882 6.330242 6.176796 6.815357 3.441452 1.096891 3.437637 7.485394 3.908693 2.152522 4.637428 9.019971 9.610160 6.880204 6.357804 2.179107 4.863181 4.904020 6.904330 7.904316 4.355766 0.000000 5.911623 11.333155 11.706052 2.756264 4.157153 6.942911 6.568309 4.660086 5.154470 3.443614 8.322029 9.254689 7.741697 8.982569 2.152752 3.909587 2.198403 10.688669 1.097376 3.447086 2.798467 12.701522 12.879777 4.149991 4.787552 6.181073 4.785383 8.766464 7.807713 9.910405 2.461038 5.005848 0.000000 5.054648 10.091495 11.243998 4.061145 2.565644 6.443842 6.961158 4.708594 6.012496 3.464446 7.459182 8.784485 8.378674 9.171786 3.910694 2.181280 2.163753 9.964542 3.425439 1.094202 2.661948 11.472789 12.091793 4.701450 3.958635 4.596642 6.414430 7.358442 8.960879 10.255968 5.005403 2.490611 4.345567 0.000000 5.081241 1.018061 3.236299 12.682359 11.910704 4.225173 5.304233 6.393713 6.514101 7.590144 2.846521 2.868259 5.305562 4.272805 8.854485 7.750620 10.157974 2.164775 10.034478 9.073150 11.503587 2.154046 3.208605 13.760785 13.298203 5.000157 7.517845 2.217319 6.329965 4.714201 9.015858 6.992894 10.976541 9.408200 0.000000 7.791939 13.272663 13.807086 1.018348 3.237447 8.950848 8.713252 6.663901 7.316135 5.293994 10.293331 11.323455 9.931917 11.143652 4.227998 5.272627 2.865194 12.731891 2.863258 4.260653 2.164286 14.660447 14.934464 2.154225 3.209885 7.874031 6.992025 10.615484 10.024767 12.096481 4.687434 6.293708 2.229416 4.729405 12.825706 0.000000 7.597529 2.185281 3.365742 15.247648 14.477604 6.601032 7.457378 8.854738 8.792469 10.113370 5.192995 4.664630 7.084705 5.784926 11.337566 10.320394 12.725004 3.303728 12.558117 11.645860 14.076742 1.086429 2.275593 16.334159 15.866323 7.571087 9.717689 4.761885 7.953049 5.756001 11.411991 9.556881 13.472551 11.964874 2.574066 15.368964 0.000000 8.297400 3.286688 2.170158 15.982167 15.574024 7.010650 7.352004 9.283749 8.790469 10.702331 5.760282 4.612193 6.479732 5.082905 11.725187 11.248446 13.521012 3.237285 13.070972 12.643917 14.955775 2.240451 1.087363 17.197626 16.935632 8.605262 9.500320 5.867938 7.037623 4.528873 11.543747 10.682369 13.850059 13.165952 4.247712 15.931444 2.801547 0.000000 9.884153 15.331215 16.069113 2.184067 3.365312 11.147473 11.075797 8.907484 9.717553 7.463944 12.427121 13.560982 12.354438 13.509979 6.612930 7.072623 4.659932 14.924087 5.208685 5.783622 3.301388 16.729609 17.125721 1.086363 2.275954 9.784654 9.482449 12.608363 12.515810 14.499971 7.203761 7.935650 4.772990 5.786913 14.783251 2.574569 17.354484 18.154153 0.000000 9.471678 14.643025 15.734738 3.286855 2.169947 10.845925 11.125307 8.829615 9.934286 7.386848 11.957280 13.243256 12.512021 13.478874 7.041094 6.498157 4.608205 14.479440 5.771585 5.096058 3.236062 16.026342 16.629089 2.240836 1.087290 9.104694 9.993456 11.902552 12.899519 14.539432 7.933959 7.047252 5.873335 4.571302 13.952765 4.248594 16.506158 17.699190 2.801029 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0498818 0.0608873 0.0576581</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= 257 257 257 257 257 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="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= 12010 LenP2D= 37925.</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= 4.54D-04 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= 255 255 255 255 255 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">-1043.17600877591</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.28947260103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113463825124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.40741054939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.117937948354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.77079419492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.636616354470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.43627263235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.665478437427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.50385941500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067586782653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.50416361819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000304203192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.50418055791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016939724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.50419005886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009500949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.50425007237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060013502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.50426089720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010824835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.50425778247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003114731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.50426137911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003596642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.50426149095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000111838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.50426149132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.50426149142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.50426149148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</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">-1043.50426149</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.040465776137e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.087009640931e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.173342764408e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      257190 IEndB=      257190 NGot=   402653184 MDV=   402491315</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402491315 LenY=   402412474</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.44659332e+00 -1.31399924e-01 7.28142441e-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">7 7 7 7 7 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">0.008069219 -0.032692569 -0.002053158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013866758 -0.016489684 0.010579080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020891406 0.022850207 -0.015319136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001175346 0.023767473 0.001378385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002376616 -0.034293333 -0.001569744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012869957 -0.024776642 0.000910778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004811196 0.029312881 -0.000805907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015237976 0.007551172 0.001544396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001132194 0.026722895 0.002180778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017315044 0.003612637 -0.000479612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012430698 -0.003580949 0.002796636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003389867 -0.017643903 0.000342457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004804410 0.003488169 -0.000832885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007567074 0.032201659 -0.002437005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012022566 0.012711081 0.004849503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010059866 -0.014330897 -0.002885305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011951406 -0.002617146 -0.000263905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038903480 0.009185954 0.005819137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008801144 0.014222905 0.002917235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009686743 -0.013699512 -0.005690311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034504784 0.016994670 -0.001078907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016764257 -0.022960305 0.007759487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035215932 0.000712317 -0.009314119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026105504 0.011172900 -0.000072064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026703200 -0.024711432 0.000762240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003440197 -0.005325123 0.001220145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002635552 0.003501109 -0.001227054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002704759 -0.007532506 -0.001640172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000552112 0.006124921 -0.000045789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005986716 -0.002407409 -0.000536953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005554108 0.002613322 0.001986501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005469400 -0.001833618 -0.003401509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005340576 0.002102805 0.003651802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006303482 -0.002406551 -0.000296153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004750487 -0.000734631 0.003306176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002876018 0.004993477 -0.001270058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003643119 -0.002596392 0.000670815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005097188 0.000306618 -0.001660865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004495590 0.000182067 -0.000145396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003755280 -0.003698635 0.000350454</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.038903480</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012473640</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">-1043.53268965018</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.53270495956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015309375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.53270500669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.53270505045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.53270510063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.53270510101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.53270510107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.53270510107</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">-1043.53270510</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.038459043870e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.012725423414e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.137451343739e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      257190 IEndB=      257190 NGot=   402653184 MDV=   402491315</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402491315 LenY=   402412474</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="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">-14.064203 -14.055648 -14.047752 -13.990017 -13.980894 -9.968641 -9.960219 -9.949929 -9.945380 -9.943552 -9.935388 -9.932264 -9.931572 -9.922736 -9.922162 -9.921832 -9.917799 -9.917491 -9.914863 -9.914555 -9.911811 -9.908681 -9.902230 -9.898311 -9.894133 -0.941488 -0.932688 -0.904665 -0.806570 -0.797702 -0.794071 -0.772953 -0.731958 -0.722529 -0.693861 -0.688371 -0.673427 -0.667585 -0.640420 -0.596257 -0.574288 -0.567668 -0.562668 -0.559071 -0.542107 -0.540546 -0.534114 -0.521305 -0.506951 -0.498908 -0.481161 -0.442618 -0.437113 -0.426738 -0.418828 -0.409999 -0.399538 -0.397270 -0.396238 -0.391771 -0.390748 -0.388035 -0.385070 -0.382615 -0.379987 -0.372017 -0.366013 -0.358736 -0.339757 -0.331528 -0.321365 -0.309968 -0.305438 -0.302538 -0.269597 -0.257947 -0.255571 -0.247766 -0.238329 -0.222260 -0.220383 -0.211201 -0.197250 -0.196193 -0.169396 -0.085359 -0.051333 -0.048683 -0.025007 -0.009912 0.006715 0.012671 0.029672 0.033628 0.042365 0.045070 0.056324 0.086923 0.102728 0.103935 0.110929 0.115401 0.118021 0.120768 0.124009 0.125801 0.134457 0.143351 0.146880 0.153801 0.155919 0.164106 0.167131 0.168039 0.176219 0.179882 0.187234 0.191496 0.195324 0.202599 0.209741 0.212613 0.220897 0.227500 0.230976 0.238878 0.253105 0.255028 0.260936 0.262309 0.269390 0.276218 0.279925 0.287397 0.293492 0.301482 0.302318 0.309105 0.312481 0.319546 0.322399 0.328991 0.331591 0.334400 0.337510 0.338401 0.344449 0.347914 0.351339 0.354185 0.359031 0.361991 0.366167 0.367847 0.373708 0.376353 0.378796 0.383381 0.386323 0.393609 0.399097 0.402605 0.410102 0.413575 0.417210 0.418841 0.425975 0.429885 0.434324 0.439782 0.446855 0.450245 0.451047 0.456588 0.470766 0.486174 0.489242 0.493601 0.495938 0.519423 0.521041 0.526699 0.531616 0.540301 0.557208 0.579066 0.581043 0.586648 0.591420 0.594132 0.602963 0.607576 0.621112 0.629158 0.636304 0.640665 0.648232 0.648692 0.661888 0.681615 0.688527 0.699474 0.703381 0.729585 0.744913 0.765448 0.783220 0.786695 0.797521 0.799543 0.812443 0.821766 0.840526 0.847626 0.855063 0.866981 0.871831 0.910805 0.912349 0.918324 0.927946 0.957699 0.971837 0.991999 0.996366 1.000542 1.012893 1.039880 1.040342 1.063170 1.070287 1.093601 1.101429 1.114651 1.118970 1.142237 1.151636 1.172981 1.185895 1.209454 1.228825 1.240392 1.272741 1.295768 1.302320 1.314039 1.330684 1.346067 1.384833 1.416554 1.457535 1.465979 1.497875 1.555582 1.569355 22.271117 22.398298 22.420725 22.430122 22.493143 22.522850 22.554892 22.565005 22.583528 22.613980 22.619016 22.628435 22.685963 22.689130 22.698939 22.733544 22.750305 22.753432 22.788903 22.805410 31.436182 31.445447 31.516690 31.568248 31.579405</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="280">22.044767 22.044774 22.044849 22.046967 22.046949 15.954301 15.954255 15.955179 15.953594 15.956431 15.956491 15.953943 15.954166 15.955645 15.954384 15.954708 15.954172 15.954111 15.954093 15.955676 15.953957 15.953197 15.954748 15.953625 15.954515 1.803203 1.802443 1.808933 2.076421 2.078068 1.510064 1.548340 1.648920 1.608360 1.679531 1.607806 1.678242 1.720191 1.791479 1.632829 1.528637 1.596378 1.525742 1.581683 1.509211 1.585171 1.577302 1.602411 1.234272 1.360197 1.468357 1.589260 1.354814 1.447094 1.356245 1.400577 1.440591 1.407062 1.167046 1.350960 1.269907 1.262193 1.393722 1.282312 1.202472 1.464545 1.460197 1.567059 1.005524 1.615708 1.506219 1.390051 1.142358 1.428901 1.258931 1.226563 1.495105 1.545200 1.154396 1.239064 1.904470 1.913652 1.305987 1.396357 1.401293 1.551376 1.653399 1.364929 1.551655 1.677180 1.658115 1.653420 1.302471 1.280765 1.469997 1.789469 1.746864 1.130810 1.227738 1.324362 1.484651 1.536718 1.262804 1.294770 1.267905 1.739643 1.274333 1.620605 1.438361 1.387345 1.436540 1.381105 1.367606 1.626598 1.301904 1.506623 1.413496 1.345562 1.404374 1.223035 1.299875 1.376450 1.406343 1.487455 1.720448 1.532182 1.593625 1.487764 1.878068 1.349025 1.529694 1.421118 2.002850 1.301094 1.236464 1.565562 1.498716 1.547569 1.641599 2.099397 1.380154 1.604767 1.723096 1.385178 1.403664 1.322007 1.439237 1.461221 1.757434 1.524644 1.495183 1.600701 1.937239 1.836081 1.793888 1.538957 1.588974 2.088034 1.682606 1.822922 2.108343 2.128006 2.403234 1.970805 1.528887 2.032247 2.167981 2.534309 2.136378 2.282647 1.782589 2.606744 1.613623 2.048109 1.632179 2.559316 3.090515 3.181493 1.690231 2.240877 2.044086 1.696900 2.068771 2.246084 2.001000 1.992878 2.374799 2.565213 2.839477 2.239698 2.499484 2.633618 2.774276 2.110430 2.991297 2.096389 2.997302 2.089870 2.122641 2.359948 2.924805 2.460531 2.270083 2.385432 2.156354 2.377891 2.474529 2.463264 2.705047 2.571147 2.623327 2.742707 2.750943 2.821805 2.819590 2.519048 2.486168 2.582441 2.574509 2.652631 2.661522 2.823771 2.838530 2.786138 2.944532 2.774577 2.759450 3.038394 2.954092 2.832866 2.887315 2.801812 2.844041 2.798529 2.852751 2.723965 2.794095 2.785350 2.940750 2.649504 3.079671 2.751371 2.698125 2.867570 2.922946 3.745640 3.718100 2.889767 2.850468 2.848595 2.921947 2.945248 3.921021 4.078519 4.077547 57.411662 57.407401 57.403113 57.404257 57.413646 57.413074 57.404742 57.407358 57.406476 57.407003 57.392852 57.393632 57.404742 57.392368 57.392841 57.397823 57.400762 57.392173 57.381400 57.380680 80.072711 80.072534 80.071915 80.070530 80.070523</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.038459043870D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7352.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-10T00:54:50.000+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">N N N N N 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">-0.477731 -0.366849 -0.054988 -0.367593 -0.056274 0.204041 0.319848 0.322078 -0.545336 0.370321 -0.578987 0.463474 -0.436208 -0.438071 -0.422782 -0.426303 0.396655 0.058810 -0.424957 -0.417190 0.077470 -0.253716 -0.338264 -0.246561 -0.334175 0.314241 0.262344 0.225481 0.243014 0.267123 0.249845 0.231132 0.225877 0.271039 0.316466 0.320504 0.262605 0.258562 0.264716 0.260337</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"
                               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>
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                                dataType="xsd:double"
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                           <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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  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">1.15911 0.83113 0.82123 0.75324 0.96915 0.99342 1.16101 0.16689 0.19134 0.46322 1.15919 0.83108 0.83477 0.71763 0.99218 0.99255 1.12726 0.14991 0.14479 0.45395 1.15982 0.83027 0.88942 0.76601 0.89851 1.12968 0.87545 -0.04857 0.30361 0.30349 1.15919 0.83108 0.83539 0.71688 0.98404 1.00753 1.12005 0.11909 0.18641 0.44192 1.15982 0.83027 0.88962 0.76539 0.95324 1.06801 0.88208 0.01704 0.24036 0.30181 1.17432 0.81389 0.75890 0.32083 0.85390 0.91594 0.82461 -0.03853 -0.03927 0.19870 1.17432 0.81392 0.75325 0.42107 0.92593 0.89381 0.80347 -0.13611 -0.16982 0.22118 1.17436 0.81395 0.76045 0.34148 0.89317 0.85214 0.83211 -0.13164 -0.07086 0.22602 1.17425 0.81406 0.73566 0.58706 0.89448 0.92875 0.82626 0.08249 0.19747 0.27034 1.17433 0.81385 0.75235 0.45829 0.90416 0.91806 0.78967 -0.09478 -0.25966 0.17903 1.17426 0.81405 0.73562 0.57386 0.90778 0.91921 0.82057 0.11861 0.18518 0.27963 1.17433 0.81394 0.75277 0.44501 0.89351 0.92231 0.79625 -0.18826 -0.26915 0.21273 1.17436 0.81403 0.74700 0.57392 0.91317 0.94121 0.76403 0.04966 0.19180 0.25200 1.17436 0.81403 0.74953 0.57224 0.95242 0.90269 0.76166 0.14902 0.10500 0.23426 1.17436 0.81398 0.74873 0.57520 0.91985 0.92592 0.77192 0.06871 0.17505 0.23191 1.17435 0.81399 0.74630 0.55911 0.92982 0.90996 0.78011 0.12567 0.09948 0.25013 1.17433 0.81392 0.75443 0.43618 0.89757 0.92151 0.79607 -0.07512 -0.30035 0.18715 1.17436 0.81396 0.76848 0.34577 0.92939 0.79043 0.84669 -0.05205 0.07969 0.21815 1.17435 0.81399 0.74579 0.56239 0.92660 0.91105 0.78138 0.13602 0.07575 0.25444 1.17437 0.81397 0.75015 0.59159 0.92003 0.93968 0.75309 0.06900 0.17979 0.21946 1.17435 0.81399 0.76945 0.32624 0.90042 0.82076 0.84834 -0.09328 0.12334 0.21538 1.17437 0.81427 0.76028 0.43565 0.78219 0.96570 0.84680 0.01985 0.16031 0.26676 1.17438 0.81425 0.76422 0.46883 0.93076 0.85294 0.81636 0.15194 0.08591 0.25157 1.17438 0.81426 0.76107 0.43707 0.85107 0.89606 0.84646 0.08771 0.09548 0.25728 1.17439 0.81424 0.76460 0.47025 0.85936 0.92168 0.81861 0.08803 0.15143 0.24543 0.49429 0.19509 0.51399 0.23348 0.51793 0.28465 0.51555 0.24410 0.51039 0.21302 0.51688 0.24960 0.51845 0.27556 0.51883 0.28632 0.51033 0.21133 0.49413 0.19812 0.49283 0.19476 0.51075 0.22944 0.51409 0.23106 0.51032 0.22790 0.51377 0.22966</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">N N N N N 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">-0.509741 -0.403321 -0.107695 -0.401579 -0.107640 0.216717 0.298983 0.308816 -0.510816 0.364700 -0.528766 0.446556 -0.421187 -0.415210 -0.405629 -0.388940 0.394315 0.085134 -0.381760 -0.411134 0.101009 -0.226173 -0.311147 -0.220836 -0.308017 0.310615 0.252530 0.197420 0.240349 0.276592 0.233523 0.205989 0.194851 0.278347 0.307740 0.312413 0.259805 0.254841 0.261786 0.256563</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">-1.39697112e+00 -3.97458799e-01 4.20438697e-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">-3.5507 -1.0102 1.0686</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8432</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-134.0874 -122.9663 -154.9658</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-43.6615 -3.8042 0.3558</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.2524 14.3735 -17.6260 -43.6615 -3.8042 0.3558</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-320.9627 -1.7288 -7.2870 41.5182 3.8835 41.7289 -1.9766 -1.2592 2.1318 -19.3721</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-19030.6533 -1247.7571 -197.3298 -1670.6484 -262.4142 -172.1693 -14.2459 -94.5927 -8.1912 -3421.0530 -4017.1698 -297.8202 26.3566 -29.1615 17.7656</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">-1043.5327051</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.252E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.929E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.4181064,10.6863776,-13.104484,-32.4612729,-2.828332,0.2645617</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H15N5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.3969711 -0.3974588 0.4204387</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="0.70525906"
                        y3="-0.4691909"
                        z3="0.04704878">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000006082 -0.000027506 -0.000060206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000007594 -0.000035996 0.000045259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000002447 0.000033139 0.000009390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000025684 0.000044613 -0.000022215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000023955 -0.000018446 0.000003054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000049333 -0.000017247 0.000013573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000003099 0.000042149 0.000017585</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000008748 0.000022344 0.000023923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000000177 -0.000014557 -0.000005316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000022962 -0.000004693 -0.000005715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000061686 -0.000011654 -0.000001700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000026006 -0.000008929 0.000009751</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000007690 -0.000016422 -0.000003803</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000009010 0.000023414 -0.000003379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000042732 0.000008423 -0.000007443</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000026279 -0.000015714 0.000009865</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000022730 -0.000002299 -0.000011246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000020130 0.000026926 -0.000025449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000043286 0.000029618 0.000001812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000021953 -0.000005137 -0.000002195</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000034285 -0.000024633 0.000003337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000023899 0.000017949 0.000006761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000008546 -0.000038173 -0.000016588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000307 -0.000024535 -0.000008102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000038444 0.000022140 0.000014664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000004077 0.000004834 0.000028131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000715 0.000000049 -0.000004352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000015903 0.000002830 -0.000003823</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002587 0.000002286 -0.000002134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000008775 -0.000008336 -0.000003426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000008959 -0.000000777 -0.000002307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000007412 0.000004514 -0.000003246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000010894 -0.000009422 0.000002186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000007680 -0.000000635 0.000004426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000007975 0.000003684 -0.000020328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000009607 -0.000004181 0.000017308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000001057 -0.000000767 0.000003062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000000861 0.000004866 0.000004783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000001287 0.000000196 -0.000003461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000002332 -0.000003920 -0.000002436</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="6.02388811"
                        y3="-1.82206482"
                        z3="0.19359946"/>
                  <atom elementType="N"
                        id="a3"
                        x3="6.93920749"
                        y3="0.2366115"
                        z3="0.06114651"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-6.9447036"
                        y3="0.62418612"
                        z3="0.21235529"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-6.52751123"
                        y3="-1.54794781"
                        z3="-0.24232793"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.00807446"
                        y3="0.0368349"
                        z3="0.02678803"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.90431172"
                        y3="1.47223116"
                        z3="-0.07148378"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.22348547"
                        y3="0.59204037"
                        z3="-0.02344919"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.50176383"
                        y3="1.79429105"
                        z3="-0.098902"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.669752"
                        y3="0.35766701"
                        z3="-0.02506299"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.24549794"
                        y3="-0.63295539"
                        z3="0.08755734"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.42788431"
                        y3="0.1500262"
                        z3="0.04189211"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.1035773"
                        y3="2.23681602"
                        z3="-0.12105327"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.33896819"
                        y3="1.57971784"
                        z3="-0.06363876"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.57414508"
                        y3="1.42528173"
                        z3="0.24082761"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.22763509"
                        y3="-0.92899318"
                        z3="-0.28844371"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.513147"
                        y3="-0.06868768"
                        z3="-0.01443747"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.76509481"
                        y3="-0.44975721"
                        z3="0.09671526"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.963324"
                        y3="1.21934781"
                        z3="0.24310226"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.61540784"
                        y3="-1.13933986"
                        z3="-0.28076002"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.95255989"
                        y3="-0.33561181"
                        z3="-0.01727679"/>
                  <atom elementType="C"
                        id="a22"
                        x3="7.41033164"
                        y3="-2.0075203"
                        z3="0.22014054"/>
                  <atom elementType="C"
                        id="a23"
                        x3="7.95364476"
                        y3="-0.72143263"
                        z3="0.13720949"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-8.19009415"
                        y3="-0.00508695"
                        z3="0.12914525"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-7.90650953"
                        y3="-1.34631047"
                        z3="-0.15252917"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.45692469"
                        y3="-1.44670535"
                        z3="0.1794132"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.0711416"
                        y3="2.78897848"
                        z3="-0.19953546"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.27866669"
                        y3="-1.72696265"
                        z3="0.16385422"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.06357309"
                        y3="3.32840787"
                        z3="-0.2007076"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.27994966"
                        y3="2.13639221"
                        z3="-0.09696313"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.17793809"
                        y3="2.42087932"
                        z3="0.46600505"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.57480809"
                        y3="-1.77475192"
                        z3="-0.53679674"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.61462391"
                        y3="2.07558289"
                        z3="0.45967424"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.03998608"
                        y3="-2.12635757"
                        z3="-0.48765941"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.32992491"
                        y3="-2.56565542"
                        z3="0.2376074"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.79482045"
                        y3="1.61305591"
                        z3="0.40394011"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.8681647"
                        y3="-2.99013846"
                        z3="0.29210351"/>
                  <atom elementType="H"
                        id="a38"
                        x3="9.00219128"
                        y3="-0.43365318"
                        z3="0.12769639"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-9.12589537"
                        y3="0.52832315"
                        z3="0.27033518"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-8.60699336"
                        y3="-2.16584797"
                        z3="-0.29352979"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a36" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">310.2474999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H15N5/c1-3-14(19-21-7-8-22-19)4-2-13(1)17-11-15-5-6-16(12-18(15)25-17)20-23-9-10-24-20/h1-12,21,23,25H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,19,20,13,14,24,25,22,23,9,11,10,17,7,12,8,6,21,18,4,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.2/rA:40NNN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1;s6;s1;s7s8;s8;s6;s11;s7;s12s13;s10;s10;;s2s3s12;s15s17;s16s17;s4s5s17;s2;s3s22;s4;s5s24;s1;s9;s11;s13;s14;s15;s16;s19;s20;s2;s4;s22;s23;s24;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-KIMIK2062</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000135567</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-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(C20H15N5)]</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">#pfreq=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="N"
                        id="a1"
                        x3="0.70526"
                        y3="-0.46919"
                        z3="0.04705"/>
                  <atom elementType="N"
                        id="a2"
                        x3="6.02389"
                        y3="-1.82207"
                        z3="0.1936"/>
                  <atom elementType="N"
                        id="a3"
                        x3="6.93921"
                        y3="0.23661"
                        z3="0.06115"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-6.9447"
                        y3="0.62419"
                        z3="0.21236"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-6.52751"
                        y3="-1.54795"
                        z3="-0.24233"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.00807"
                        y3="0.03684"
                        z3="0.02679"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.90431"
                        y3="1.47223"
                        z3="-0.07148"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.22349"
                        y3="0.59204"
                        z3="-0.02345"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.50176"
                        y3="1.79429"
                        z3="-0.0989"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.66975"
                        y3="0.35767"
                        z3="-0.02506"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.2455"
                        y3="-0.63296"
                        z3="0.08756"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.42788"
                        y3="0.15003"
                        z3="0.04189"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.10358"
                        y3="2.23682"
                        z3="-0.12105"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.33897"
                        y3="1.57972"
                        z3="-0.06364"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.57415"
                        y3="1.42528"
                        z3="0.24083"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.22764"
                        y3="-0.92899"
                        z3="-0.28844"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.51315"
                        y3="-0.06869"
                        z3="-0.01444"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.7651"
                        y3="-0.44976"
                        z3="0.09672"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.96332"
                        y3="1.21935"
                        z3="0.2431"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.61541"
                        y3="-1.13934"
                        z3="-0.28076"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.95256"
                        y3="-0.33561"
                        z3="-0.01728"/>
                  <atom elementType="C"
                        id="a22"
                        x3="7.41033"
                        y3="-2.00752"
                        z3="0.22014"/>
                  <atom elementType="C"
                        id="a23"
                        x3="7.95365"
                        y3="-0.72143"
                        z3="0.13721"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-8.19009"
                        y3="-0.00509"
                        z3="0.12915"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-7.90651"
                        y3="-1.34631"
                        z3="-0.15253"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.45693"
                        y3="-1.44671"
                        z3="0.17941"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.07114"
                        y3="2.78898"
                        z3="-0.19954"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.27867"
                        y3="-1.72696"
                        z3="0.16385"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.06357"
                        y3="3.32841"
                        z3="-0.20071"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.27995"
                        y3="2.13639"
                        z3="-0.09696"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.17794"
                        y3="2.42088"
                        z3="0.46601"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.57481"
                        y3="-1.77475"
                        z3="-0.5368"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.61462"
                        y3="2.07558"
                        z3="0.45967"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.03999"
                        y3="-2.12636"
                        z3="-0.48766"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.32993"
                        y3="-2.56566"
                        z3="0.23761"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.79482"
                        y3="1.61306"
                        z3="0.40394"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.86817"
                        y3="-2.99014"
                        z3="0.2921"/>
                  <atom elementType="H"
                        id="a38"
                        x3="9.00219"
                        y3="-0.43365"
                        z3="0.1277"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-9.12589"
                        y3="0.52832"
                        z3="0.27034"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-8.60699"
                        y3="-2.16585"
                        z3="-0.29353"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a36" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
               </bondArray>
               <formula concise="C 20 H 15 N 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">310.2474999999998</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/C20H15N5/c1-3-14(19-21-7-8-22-19)4-2-13(1)17-11-15-5-6-16(12-18(15)25-17)20-23-9-10-24-20/h1-12,21,23,25H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,19,20,13,14,24,25,22,23,9,11,10,17,7,12,8,6,21,18,4,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.2/rA:40NNN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1;s6;s1;s7s8;s8;s6;s11;s7;s12s13;s10;s10;;s2s3s12;s15s17;s16s17;s4s5s17;s2;s3s22;s4;s5s24;s1;s9;s11;s13;s14;s15;s16;s19;s20;s2;s4;s22;s23;s24;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-3891.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=000135567-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000135567</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">14 14 14 14 14 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">14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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">2 2 2 2 2 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">0.000068 0.000020 0.032501 0.007259</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">-4.276333e-07</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">1793.2823546679</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="N"
                                 id="a1"
                                 x3="0.705259"
                                 y3="-0.469191"
                                 z3="0.047049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="6.023888"
                                 y3="-1.822065"
                                 z3="0.193599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="6.939207"
                                 y3="0.236611"
                                 z3="0.061147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-6.944704"
                                 y3="0.624186"
                                 z3="0.212355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-6.527511"
                                 y3="-1.547948"
                                 z3="-0.242328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.008074"
                                 y3="0.036835"
                                 z3="0.026788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.904312"
                                 y3="1.472231"
                                 z3="-0.071484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.223485"
                                 y3="0.59204"
                                 z3="-0.023449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.501764"
                                 y3="1.794291"
                                 z3="-0.098902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.669752"
                                 y3="0.357667"
                                 z3="-0.025063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.245498"
                                 y3="-0.632955"
                                 z3="0.087557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.427884"
                                 y3="0.150026"
                                 z3="0.041892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.103577"
                                 y3="2.236816"
                                 z3="-0.121053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.338968"
                                 y3="1.579718"
                                 z3="-0.063639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.574145"
                                 y3="1.425282"
                                 z3="0.240828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.227635"
                                 y3="-0.928993"
                                 z3="-0.288444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.513147"
                                 y3="-0.068688"
                                 z3="-0.014437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.765095"
                                 y3="-0.449757"
                                 z3="0.096715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.963324"
                                 y3="1.219348"
                                 z3="0.243102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.615408"
                                 y3="-1.13934"
                                 z3="-0.28076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.95256"
                                 y3="-0.335612"
                                 z3="-0.017277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="7.410332"
                                 y3="-2.00752"
                                 z3="0.220141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="7.953645"
                                 y3="-0.721433"
                                 z3="0.137209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-8.190094"
                                 y3="-0.005087"
                                 z3="0.129145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-7.90651"
                                 y3="-1.34631"
                                 z3="-0.152529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.456925"
                                 y3="-1.446705"
                                 z3="0.179413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.071142"
                                 y3="2.788978"
                                 z3="-0.199535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.278667"
                                 y3="-1.726963"
                                 z3="0.163854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.063573"
                                 y3="3.328408"
                                 z3="-0.200708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.27995"
                                 y3="2.136392"
                                 z3="-0.096963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.177938"
                                 y3="2.420879"
                                 z3="0.466005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.574808"
                                 y3="-1.774752"
                                 z3="-0.536797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.614624"
                                 y3="2.075583"
                                 z3="0.459674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.039986"
                                 y3="-2.126358"
                                 z3="-0.487659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.329925"
                                 y3="-2.565655"
                                 z3="0.237607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.79482"
                                 y3="1.613056"
                                 z3="0.40394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.868165"
                                 y3="-2.990138"
                                 z3="0.292104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="9.002191"
                                 y3="-0.433653"
                                 z3="0.127696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-9.125895"
                                 y3="0.528323"
                                 z3="0.270335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-8.606993"
                                 y3="-2.165848"
                                 z3="-0.29353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a35" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a36" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 15 N 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">310.2474999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H15N5/c1-3-14(19-21-7-8-22-19)4-2-13(1)17-11-15-5-6-16(12-18(15)25-17)20-23-9-10-24-20/h1-12,21,23,25H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,19,20,13,14,24,25,22,23,9,11,10,17,7,12,8,6,21,18,4,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.2/rA:40NNN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1;s6;s1;s7s8;s8;s6;s11;s7;s12s13;s10;s10;;s2s3s12;s15s17;s16s17;s4s5s17;s2;s3s22;s4;s5s24;s1;s9;s11;s13;s14;s15;s16;s19;s20;s2;s4;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 5.489951 0.000000 6.273792 2.256878 0.000000 7.729472 13.197306 13.890143 0.000000 7.318498 12.561958 13.587834 2.258086 0.000000 1.397784 4.428329 4.935298 8.973943 8.685630 0.000000 2.284928 5.281436 5.185992 8.894090 8.958030 1.442493 0.000000 1.412001 6.701096 7.172004 6.725431 6.660946 2.300137 2.303164 0.000000 2.277293 6.607378 6.625153 7.544264 7.784718 2.318064 1.439311 1.406089 0.000000 2.515864 7.999446 8.610242 5.287014 5.222681 3.692157 3.744108 1.465135 2.604769 0.000000 2.545835 3.024017 3.794777 10.268213 9.821290 1.408378 2.501176 3.680595 3.668019 5.015346 0.000000 3.773777 2.541532 2.512889 11.383745 11.089841 2.422503 2.851227 4.672781 4.258855 6.101538 1.418866 0.000000 3.619760 5.010163 4.329674 10.182322 10.348768 2.462093 1.423125 3.712702 2.639271 5.130798 2.880841 2.476900 0.000000 4.173023 3.804899 2.929292 11.327421 11.309049 2.796736 2.437040 4.668308 3.843360 6.131852 2.472743 1.436336 1.400452 0.000000 3.792238 9.190956 9.589009 4.443462 4.970175 4.792737 4.489579 2.507935 3.116537 1.424228 6.174794 7.119990 5.746832 6.921538 0.000000 2.987615 8.313698 9.247261 4.991383 4.344441 4.355850 4.783925 2.529897 3.860288 1.426919 5.494015 6.750506 6.202595 7.033096 2.437788 0.000000 5.234114 10.683947 11.456672 2.538499 2.509543 6.522205 6.600111 4.340258 5.350435 2.875202 7.779805 8.943883 7.958718 9.004421 2.461064 2.457391 0.000000 5.060117 1.399853 1.360480 12.755615 12.346219 3.789046 4.316014 6.079710 5.725091 7.479553 2.526265 1.466587 3.787978 2.485623 8.548653 8.016343 10.285904 0.000000 4.968427 10.440165 10.948245 3.040360 3.803765 6.091200 5.881502 3.801442 4.514924 2.464727 7.444618 8.461460 7.149052 8.315769 1.404362 2.812566 1.423962 9.871650 0.000000 4.384601 9.675079 10.649415 3.799658 2.940881 5.753392 6.109943 3.816940 5.058692 2.468195 6.889420 8.152369 7.521216 8.409073 2.816659 1.403645 1.422378 9.413387 2.441083 0.000000 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3.628540 13.703237 4.721000 4.298004 2.204025 15.335636 15.875104 1.399514 0.000000 1.017214 5.579621 6.698322 7.685947 6.997890 2.151801 3.267731 2.158840 3.253233 2.796484 2.906332 4.282170 4.545698 4.928343 4.176059 2.773766 5.161213 5.401612 5.162412 4.109760 6.508050 6.976105 7.531840 8.766512 8.370622 0.000000 3.328449 7.539991 7.331633 7.353779 7.896390 3.373013 2.260693 2.223589 1.088561 2.995401 4.676386 5.099368 3.083294 4.437918 3.008510 4.372138 5.405203 6.557307 4.351618 5.387850 6.788318 8.777598 8.635406 8.727133 8.985864 4.270063 0.000000 2.866716 2.747029 4.155205 10.490356 9.816219 2.178113 3.489854 4.204513 4.492155 5.372916 1.097167 2.204237 3.977860 3.479961 6.648156 5.582176 7.968314 2.796084 7.818789 6.933344 9.337249 4.141562 4.781968 11.597351 11.196123 2.835668 5.551035 0.000000 4.477140 5.953681 4.964707 10.375406 10.759622 3.464143 2.192254 4.280640 2.987766 5.591111 3.976002 3.467320 1.095225 2.168718 5.966633 6.791910 8.305519 4.654161 7.349992 8.035917 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11.143652 4.227997 5.272626 2.865194 12.731891 2.863258 4.260652 2.164286 14.660447 14.934464 2.154226 3.209885 7.874030 6.992025 10.615484 10.024767 12.096481 4.687433 6.293708 2.229415 4.729405 12.825706 0.000000 7.597529 2.185282 3.365741 15.247649 14.477604 6.601032 7.457377 8.854737 8.792469 10.113370 5.192995 4.664630 7.084705 5.784926 11.337566 10.320394 12.725004 3.303728 12.558117 11.645861 14.076742 1.086429 2.275593 16.334160 15.866324 7.571087 9.717688 4.761885 7.953049 5.756000 11.411991 9.556881 13.472551 11.964874 2.574066 15.368963 0.000000 8.297400 3.286688 2.170158 15.982167 15.574024 7.010650 7.352003 9.283749 8.790469 10.702331 5.760282 4.612193 6.479732 5.082905 11.725186 11.248446 13.521012 3.237284 13.070972 12.643917 14.955775 2.240451 1.087362 17.197626 16.935632 8.605261 9.500319 5.867937 7.037623 4.528872 11.543747 10.682369 13.850059 13.165952 4.247711 15.931443 2.801546 0.000000 9.884153 15.331214 16.069112 2.184066 3.365312 11.147472 11.075797 8.907484 9.717553 7.463943 12.427121 13.560982 12.354437 13.509978 6.612929 7.072623 4.659931 14.924087 5.208685 5.783621 3.301387 16.729609 17.125720 1.086363 2.275953 9.784653 9.482448 12.608363 12.515810 14.499971 7.203760 7.935649 4.772990 5.786913 14.783251 2.574569 17.354484 18.154152 0.000000 9.471678 14.643024 15.734737 3.286855 2.169946 10.845924 11.125307 8.829615 9.934286 7.386847 11.957279 13.243255 12.512020 13.478873 7.041094 6.498157 4.608204 14.479440 5.771585 5.096058 3.236062 16.026342 16.629089 2.240836 1.087290 9.104694 9.993456 11.902552 12.899518 14.539432 7.933959 7.047252 5.873335 4.571302 13.952764 4.248594 16.506158 17.699189 2.801028 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H15N5</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="N"
                                 id="a1"
                                 x3="-0.722828"
                                 y3="-0.451767"
                                 z3="-0.030333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-6.054099"
                                 y3="-1.756111"
                                 z3="-0.156017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-6.950264"
                                 y3="0.308109"
                                 z3="0.015399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="6.934935"
                                 y3="0.577777"
                                 z3="-0.238764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="6.502212"
                                 y3="-1.597457"
                                 z3="0.185572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.020956"
                                 y3="0.065143"
                                 z3="0.007966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.903844"
                                 y3="1.49789"
                                 z3="0.127582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.215711"
                                 y3="0.600162"
                                 z3="0.049258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.498354"
                                 y3="1.807332"
                                 z3="0.148963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.659835"
                                 y3="0.353281"
                                 z3="0.035901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.264643"
                                 y3="-0.592886"
                                 z3="-0.053428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.439724"
                                 y3="0.199499"
                                 z3="0.013604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.095934"
                                 y3="2.271967"
                                 z3="0.198366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.337451"
                                 y3="1.626558"
                                 z3="0.140506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.571486"
                                 y3="1.417024"
                                 z3="-0.220557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.208418"
                                 y3="-0.942092"
                                 z3="0.274989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.499211"
                                 y3="-0.097457"
                                 z3="-0.003625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.782531"
                                 y3="-0.387763"
                                 z3="-0.03998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.958745"
                                 y3="1.199131"
                                 z3="-0.236914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.59419"
                                 y3="-1.1643"
                                 z3="0.253165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.936205"
                                 y3="-0.376844"
                                 z3="-0.016206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-7.442281"
                                 y3="-1.929122"
                                 z3="-0.174538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-7.973629"
                                 y3="-0.639821"
                                 z3="-0.067489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="8.175358"
                                 y3="-0.063469"
                                 z3="-0.175061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="7.882194"
                                 y3="-1.406396"
                                 z3="0.088079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.484112"
                                 y3="-1.429223"
                                 z3="-0.179726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.058254"
                                 y3="2.796572"
                                 z3="0.261566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.308001"
                                 y3="-1.68525"
                                 z3="-0.146352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.045737"
                                 y3="3.361804"
                                 z3="0.294557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.273226"
                                 y3="2.190773"
                                 z3="0.189809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.182308"
                                 y3="2.419387"
                                 z3="-0.427211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.550127"
                                 y3="-1.785919"
                                 z3="0.515364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.615846"
                                 y3="2.052953"
                                 z3="-0.445339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.011672"
                                 y3="-2.158048"
                                 z3="0.441454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.36705"
                                 y3="-2.504908"
                                 z3="-0.216951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.792263"
                                 y3="1.57076"
                                 z3="-0.413868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.909263"
                                 y3="-2.906505"
                                 z3="-0.258076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-9.019504"
                                 y3="-0.343157"
                                 z3="-0.045302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="9.114688"
                                 y3="0.463946"
                                 z3="-0.315334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="8.576523"
                                 y3="-2.234056"
                                 z3="0.210902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a35" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a36" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 15 N 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">310.2474999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H15N5/c1-3-14(19-21-7-8-22-19)4-2-13(1)17-11-15-5-6-16(12-18(15)25-17)20-23-9-10-24-20/h1-12,21,23,25H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,19,20,13,14,24,25,22,23,9,11,10,17,7,12,8,6,21,18,4,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.2/rA:40NNN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1;s6;s1;s7s8;s8;s6;s11;s7;s12s13;s10;s10;;s2s3s12;s15s17;s16s17;s4s5s17;s2;s3s22;s4;s5s24;s1;s9;s11;s13;s14;s15;s16;s19;s20;s2;s4;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0498818 0.0608873 0.0576581</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= 12010 LenP2D= 37925.</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= 4.54D-04 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= 255 255 255 255 255 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">-1043.23188665266</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.33325773066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101371077999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.42683533373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093577603070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.88362225823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.543213075498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.48091998448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.597297726247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.53201660017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051096615690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.53259182429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000575224114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.53261531730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023493011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.53262474068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009423380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.53269915580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074415120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.53270640487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007249074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.53270317772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003227155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.53270690288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003725167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.53270702129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000118406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.53270702155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.53270702166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.53270702163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1043.53270702</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.038459057579e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.012725506216e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.137451386947e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      257650 IEndB=      257650 NGot=   402653184 MDV=   402490855</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402490855 LenY=   402412014</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    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= 402652500 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 610000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 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= 2.75D+03 4.62D+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= 3.04D+02 2.31D+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= 1.99D+00 1.08D-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= 1.36D-03 2.49D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 3.73D-07 5.15D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">20 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 3.06D-11 5.37D-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= 3.99D-15 4.59D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 607 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 353.17 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">719.632 -1.876 241.281 -2.512 -3.340 98.600</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1244.655 -36.330 563.080 -9.779 -11.652 153.726</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">PT4762.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-10T01:15:00.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="85">-14.06420 -14.05565 -14.04775 -13.99002 -13.98089 -9.96864 -9.96022 -9.94993 -9.94538 -9.94355 -9.93539 -9.93226 -9.93157 -9.92274 -9.92216 -9.92183 -9.91780 -9.91749 -9.91486 -9.91455 -9.91181 -9.90868 -9.90223 -9.89831 -9.89413 -0.94149 -0.93269 -0.90466 -0.80657 -0.79770 -0.79407 -0.77295 -0.73196 -0.72253 -0.69386 -0.68837 -0.67343 -0.66759 -0.64042 -0.59626 -0.57429 -0.56767 -0.56267 -0.55907 -0.54211 -0.54055 -0.53411 -0.52130 -0.50695 -0.49891 -0.48116 -0.44262 -0.43711 -0.42674 -0.41883 -0.41000 -0.39954 -0.39727 -0.39624 -0.39177 -0.39075 -0.38803 -0.38507 -0.38261 -0.37999 -0.37202 -0.36601 -0.35874 -0.33976 -0.33153 -0.32136 -0.30997 -0.30544 -0.30254 -0.26960 -0.25795 -0.25557 -0.24776 -0.23833 -0.22226 -0.22038 -0.21120 -0.19725 -0.19619 -0.16940</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="195">-0.08536 -0.05133 -0.04868 -0.02501 -0.00991 0.00672 0.01267 0.02967 0.03363 0.04237 0.04507 0.05632 0.08693 0.10273 0.10394 0.11093 0.11540 0.11802 0.12077 0.12401 0.12580 0.13446 0.14335 0.14688 0.15380 0.15592 0.16411 0.16713 0.16804 0.17622 0.17988 0.18724 0.19150 0.19532 0.20260 0.20975 0.21262 0.22090 0.22750 0.23097 0.23888 0.25310 0.25504 0.26093 0.26231 0.26939 0.27622 0.27992 0.28740 0.29349 0.30148 0.30231 0.30911 0.31248 0.31954 0.32240 0.32899 0.33160 0.33440 0.33751 0.33841 0.34445 0.34791 0.35134 0.35418 0.35903 0.36199 0.36617 0.36785 0.37371 0.37635 0.37879 0.38338 0.38632 0.39361 0.39910 0.40260 0.41011 0.41357 0.41721 0.41884 0.42598 0.42989 0.43433 0.43978 0.44686 0.45025 0.45105 0.45659 0.47077 0.48617 0.48924 0.49360 0.49594 0.51942 0.52105 0.52670 0.53162 0.54030 0.55721 0.57907 0.58104 0.58665 0.59142 0.59413 0.60296 0.60758 0.62111 0.62916 0.63631 0.64066 0.64823 0.64868 0.66188 0.68161 0.68853 0.69947 0.70338 0.72959 0.74490 0.76545 0.78322 0.78669 0.79752 0.79954 0.81244 0.82177 0.84053 0.84763 0.85506 0.86698 0.87183 0.91081 0.91235 0.91832 0.92795 0.95770 0.97184 0.99199 0.99637 1.00054 1.01289 1.03988 1.04034 1.06316 1.07028 1.09359 1.10143 1.11465 1.11897 1.14224 1.15164 1.17298 1.18589 1.20945 1.22882 1.24039 1.27274 1.29577 1.30232 1.31405 1.33069 1.34606 1.38483 1.41655 1.45753 1.46598 1.49788 1.55558 1.56937 22.27112 22.39830 22.42072 22.43012 22.49314 22.52285 22.55489 22.56501 22.58353 22.61398 22.61902 22.62844 22.68596 22.68913 22.69894 22.73354 22.75030 22.75343 22.78890 22.80541 31.43618 31.44545 31.51669 31.56825 31.57941</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">N N N N N 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">-0.509721 -0.403327 -0.107709 -0.401589 -0.107647 0.216718 0.298976 0.308816 -0.510824 0.364686 -0.528764 0.446546 -0.421200 -0.415198 -0.405609 -0.388946 0.394307 0.085162 -0.381754 -0.411123 0.101027 -0.226181 -0.311147 -0.220835 -0.308016 0.310614 0.252532 0.197422 0.240349 0.276589 0.233517 0.205992 0.194847 0.278339 0.307739 0.312412 0.259809 0.254842 0.261787 0.256562</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">N N N N N 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">-0.199106 -0.095587 -0.107709 -0.089177 -0.107647 0.216718 0.298976 0.308816 -0.258292 0.364686 -0.331342 0.446546 -0.180851 -0.138609 -0.172093 -0.182954 0.394307 0.085162 -0.186908 -0.132784 0.101027 0.033628 -0.056305 0.040952 -0.051454</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">1.39015029e+00 -4.02960621e-01 -4.37512343e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">7.19632210e+02 -1.87593786e+00 2.41280549e+02 -2.51180590e+00 -3.34024121e+00 9.85998024e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.3354 -2.9116 -0.0004 0.0008 0.0011 0.2483 19.6831 22.9976 34.9726</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">19.5950 22.9793 34.9563 40.6344 45.7287 66.4193 102.3379 113.1234 158.4012 175.9145 184.6789 226.4192 266.4256 303.4710 316.6062 340.4419 394.6512 402.2469 418.4226 432.5094 444.2909 459.5543 506.9764 518.5263 534.2517 601.4331 609.2946 618.2387 623.7532 632.1757 637.6304 642.4430 657.0208 679.2255 700.0775 711.7816 715.9462 727.8927 733.5306 743.8744 755.5398 803.3024 809.4666 826.2763 843.8248 847.1891 849.6839 851.8428 857.6702 881.0969 893.0923 910.3600 923.4805 927.6820 947.2810 955.3855 986.1242 987.5551 1002.5419 1041.9612 1044.4451 1061.3837 1080.5184 1083.0347 1106.6128 1111.1082 1120.0078 1132.8888 1167.2674 1170.6256 1193.0449 1202.8978 1224.2954 1244.1435 1279.9322 1282.3801 1299.9386 1308.2424 1324.4128 1328.0856 1344.3238 1348.8453 1360.1576 1372.7541 1386.5313 1404.2399 1428.9046 1438.9660 1447.3202 1470.3517 1481.3894 1489.2513 1525.3036 1555.0086 1565.5791 1570.6376 1584.4431 1624.0713 1637.3261 3113.0522 3113.3219 3119.5765 3140.9614 3152.8077 3166.6842 3172.1020 3217.3798 3226.1879 3228.2467 3255.8109 3257.6243 3596.3649 3596.9893 3611.0197</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">4.6412 5.2073 4.6854 5.7345 3.9944 5.1515 5.6433 5.6369 5.0979 8.2776 5.9663 4.5078 4.8135 5.6849 7.6677 5.4164 5.1500 2.8296 5.5253 2.9822 5.7508 4.8874 2.0248 1.7770 2.4842 6.3207 3.7906 2.7538 2.1022 6.6237 1.5726 1.3085 2.8936 7.1039 5.4718 6.9721 3.8464 1.4190 1.2607 2.5275 3.2996 1.6698 3.3922 1.4038 1.8778 1.3635 1.4666 1.4906 1.6347 5.7200 6.0559 6.2997 6.3336 5.0406 3.5370 1.4180 1.3357 1.3725 3.2354 1.9842 2.6598 1.8001 1.5470 1.5898 2.2991 2.6009 1.4603 1.5136 2.1436 2.0803 1.5381 1.1305 2.3475 1.5241 3.1389 2.4880 1.7564 1.5287 3.5028 2.9262 2.6506 2.9153 2.9089 2.8250 5.6144 4.6872 3.9741 3.7410 3.9739 4.2769 2.7321 3.5555 4.9510 5.1846 6.7492 5.6582 5.2836 6.2183 6.9336 1.0884 1.0906 1.0890 1.0893 1.0946 1.0949 1.0955 1.0973 1.0917 1.0919 1.1084 1.1083 1.0815 1.0813 1.0800</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="114">0.0010 0.0016 0.0034 0.0056 0.0049 0.0134 0.0348 0.0425 0.0754 0.1509 0.1199 0.1362 0.2013 0.3085 0.4529 0.3699 0.4726 0.2697 0.5700 0.3287 0.6688 0.6081 0.3066 0.2815 0.4178 1.3471 0.8291 0.6201 0.4819 1.5597 0.3767 0.3182 0.7359 1.9310 1.5801 2.0812 1.1616 0.4430 0.3997 0.8240 1.1097 0.6349 1.3096 0.5647 0.7878 0.5766 0.6239 0.6373 0.7085 2.6164 2.8459 3.0761 3.1824 2.5558 1.8700 0.7626 0.7653 0.7887 1.9160 1.2692 1.7095 1.1948 1.0642 1.0987 1.6588 1.8918 1.0793 1.1445 1.7208 1.6796 1.2899 0.9638 2.0731 1.3900 3.0297 2.4106 1.7487 1.5415 3.6200 3.0410 2.8223 3.1250 3.1707 3.1365 6.3594 5.4456 4.7807 4.5640 4.9045 5.4478 3.5325 4.6461 6.7866 7.3864 9.7465 8.2240 7.8151 9.6635 10.9516 6.2144 6.2282 6.2440 6.3320 6.4104 6.4691 6.4947 6.6924 6.6946 6.7043 6.9223 6.9298 8.2411 8.2432 8.2969</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="114">9.4767 7.8434 0.1376 1.8170 4.8390 0.2536 0.5094 0.3430 8.7854 0.1849 2.4138 6.6102 0.6223 3.2058 6.0712 1.1726 0.8311 0.9202 18.2028 1.8974 0.5288 0.2921 10.5296 46.9523 31.1862 1.3454 2.1171 2.9611 18.4399 1.3314 62.0065 115.5433 3.4155 0.3658 14.1696 1.5999 43.7022 43.3371 63.8128 1.1500 1.9471 21.2772 4.8064 23.8645 28.4055 24.4600 78.6169 19.7841 39.8298 2.8303 2.4584 23.9310 2.0895 25.7962 6.3906 0.1529 0.7337 1.5308 0.1334 2.1516 3.8360 9.2273 26.9174 31.9653 38.9413 43.5201 12.8674 9.9755 10.5693 26.8932 12.0498 0.8228 6.1528 15.1924 10.8392 43.3046 3.3153 3.7849 0.6198 14.8858 14.2907 2.4933 33.1787 5.6736 33.0855 31.3762 14.0602 3.5562 16.6092 43.1845 54.6517 123.1436 19.2987 25.2881 9.4967 10.2548 10.3202 22.5461 0.5036 59.3835 10.2634 21.8642 10.0816 12.6162 0.7140 4.9639 6.7787 11.1123 10.2837 6.3577 4.9543 29.5750 14.5596 33.7037</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="40">7 7 7 7 7 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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                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a36" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">310.2474999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H15N5/c1-3-14(19-21-7-8-22-19)4-2-13(1)17-11-15-5-6-16(12-18(15)25-17)20-23-9-10-24-20/h1-12,21,23,25H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,19,20,13,14,24,25,22,23,9,11,10,17,7,12,8,6,21,18,4,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.2/rA:40NNN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1;s6;s1;s7s8;s8;s6;s11;s7;s12s13;s10;s10;;s2s3s12;s15s17;s16s17;s4s5s17;s2;s3s22;s4;s5s24;s1;s9;s11;s13;s14;s15;s16;s19;s20;s2;s4;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
