<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <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">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-09-17T22:37:18.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.951087999</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.463315999</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="1.243886"
                        xFract="0.1250"
                        y3="1.24388602"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="3.731658"
                        xFract="0.3750"
                        y3="1.24388602"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.21943"
                        xFract="0.6250"
                        y3="1.24388602"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="8.707202"
                        xFract="0.8750"
                        y3="1.24388602"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a5"
                        x3="1.243886"
                        xFract="0.1250"
                        y3="3.731658"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="3.731658"
                        xFract="0.3750"
                        y3="3.731658"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="6.21943"
                        xFract="0.6250"
                        y3="3.731658"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="8.707202"
                        xFract="0.8750"
                        y3="3.731658"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="1.243886"
                        xFract="0.1250"
                        y3="6.21942997"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="3.731658"
                        xFract="0.3750"
                        y3="6.21942997"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="6.21943"
                        xFract="0.6250"
                        y3="6.21942997"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="8.707202"
                        xFract="0.8750"
                        y3="6.21942997"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="2.487772"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="4.975544"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="7.463316"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.48777197"
                        yFract="0.33333333"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="2.487772"
                        xFract="0.2500"
                        y3="2.48777197"
                        yFract="0.33333333"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="4.975544"
                        xFract="0.5000"
                        y3="2.48777197"
                        yFract="0.33333333"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="7.463316"
                        xFract="0.7500"
                        y3="2.48777197"
                        yFract="0.33333333"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.97554402"
                        yFract="0.66666667"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="2.487772"
                        xFract="0.2500"
                        y3="4.97554402"
                        yFract="0.66666667"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="4.975544"
                        xFract="0.5000"
                        y3="4.97554402"
                        yFract="0.66666667"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="7.463316"
                        xFract="0.7500"
                        y3="4.97554402"
                        yFract="0.66666667"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="1.23913436"
                        xFract="0.1245225"
                        y3="1.24459482"
                        yFract="0.16676164"
                        z3="3.512856"
                        zFract="0.1756428"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="3.73560102"
                        xFract="0.37539624"
                        y3="1.24474789"
                        yFract="0.16678215"
                        z3="3.5082766"
                        zFract="0.17541383"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="6.22872939"
                        xFract="0.62593451"
                        y3="1.24309969"
                        yFract="0.16656131"
                        z3="3.5125364"
                        zFract="0.17562682"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="8.70684794"
                        xFract="0.87496442"
                        y3="1.24513755"
                        yFract="0.16683436"
                        z3="3.5184092"
                        zFract="0.17592046"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="1.26000945"
                        xFract="0.12662027"
                        y3="3.74444281"
                        yFract="0.50171302"
                        z3="3.5373326"
                        zFract="0.17686663"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="3.71719748"
                        xFract="0.37354684"
                        y3="3.74126582"
                        yFract="0.50128734"
                        z3="3.5315714"
                        zFract="0.17657857"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="6.22204982"
                        xFract="0.62526327"
                        y3="3.73133879"
                        yFract="0.49995723"
                        z3="3.513671"
                        zFract="0.17568355"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="8.71128364"
                        xFract="0.87541017"
                        y3="3.72997592"
                        yFract="0.49977462"
                        z3="3.5183326"
                        zFract="0.17591663"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="1.25995323"
                        xFract="0.12661462"
                        y3="6.20229301"
                        yFract="0.83103717"
                        z3="3.5330984"
                        zFract="0.17665492"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="3.72027017"
                        xFract="0.37385562"
                        y3="6.20631984"
                        yFract="0.83157672"
                        z3="3.5321048"
                        zFract="0.17660524"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="6.2204258"
                        xFract="0.62510007"
                        y3="6.2211752"
                        yFract="0.83356717"
                        z3="3.5139404"
                        zFract="0.17569702"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="8.71272077"
                        xFract="0.87555459"
                        y3="6.21993039"
                        yFract="0.83340038"
                        z3="3.5175514"
                        zFract="0.17587757"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="0.0060823"
                        xFract="0.00061122"
                        y3="7.46007296"
                        yFract="0.99956547"
                        z3="5.208195"
                        zFract="0.26040975"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="2.48923988"
                        xFract="0.25014751"
                        y3="0.02361871"
                        yFract="0.00316464"
                        z3="5.1906508"
                        zFract="0.25953254"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="4.98392789"
                        xFract="0.50084251"
                        y3="0.00833906"
                        yFract="0.00111734"
                        z3="5.2003782"
                        zFract="0.26001891"/>
                  <atom elementType="Ni"
                        id="a40"
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                        xFract="0.75049398"
                        y3="0.0000362"
                        yFract="0.00000485"
                        z3="5.2108974"
                        zFract="0.26054487"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="9.95073155"
                        xFract="0.99996418"
                        y3="2.48265669"
                        yFract="0.33264794"
                        z3="5.2096904"
                        zFract="0.26048452"/>
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                        xFract="0.50032171"
                        y3="2.48020828"
                        yFract="0.33231988"
                        z3="5.1936946"
                        zFract="0.25968473"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="7.46085878"
                        xFract="0.74975307"
                        y3="2.49155259"
                        yFract="0.33383989"
                        z3="5.2105296"
                        zFract="0.26052648"/>
                  <atom elementType="Ni"
                        id="a45"
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                        y3="4.98238057"
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                        xFract="0.24865444"
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                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a46 a62" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a63" order="S"/>
                  <bond atomRefs2="a50 a58" order="S"/>
                  <bond atomRefs2="a51 a59" order="S"/>
                  <bond atomRefs2="a52 a59" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a55 a61" order="S"/>
                  <bond atomRefs2="a56 a61" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
               </bondArray>
               <formula concise="C4H9NNi48O">
                  <atomArray count="4 9 1 48 1" elementType="C H N Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2895.3321000000024</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">516.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="5">PAW_PBE Ni 02Aug2007|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE N 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="5">Ni H C N O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">58.690 1.000 12.011 14.001 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.000 1.000 4.000 5.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">48 9 4 1 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
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                          units="nonsi2:ev.angstrom-1">0.001073 0.001928 0.348358 -0.003163 0.001530 0.348151 -0.026949 0.002353 0.359057 0.029948 0.003292 0.344156 0.010294 -0.008489 0.351702 -0.013564 -0.003395 0.348834 0.013166 0.002950 0.355813 -0.010814 -0.000205 0.347958 -0.008666 0.007078 0.348485 0.007051 0.003970 0.344073 -0.008768 -0.002854 0.347242 0.008909 -0.005413 0.349078 0.016179 -0.020317 -0.350698 -0.008152 -0.029269 -0.328193 -0.015677 -0.022132 -0.358318 0.021536 -0.021268 -0.352628 0.016761 0.027132 -0.353848 -0.008342 0.030650 -0.341500 -0.003709 0.022902 -0.362847 0.007226 0.022972 -0.361490 0.027928 -0.009442 -0.327625 0.001726 -0.009719 -0.345538 -0.018627 -0.007197 -0.330472 0.015046 0.000234 -0.383886 0.001963 0.003142 0.000053 -0.003003 -0.002444 0.006796 0.004893 0.001067 0.004601 -0.004128 0.007522 0.003576 -0.000386 -0.005342 0.005108 0.001375 0.002467 -0.001486 -0.000082 0.006150 -0.001287 -0.000864 0.000664 0.002758 0.004206 0.007044 0.003887 -0.003522 0.001013 0.004885 -0.000223 -0.001242 0.003869 0.002778 0.000121 0.004199 0.000439 0.001144 0.003904 -0.003492 -0.000267 -0.003730 -0.000210 -0.001403 0.001584 -0.003319 -0.002446 0.001953 -0.003641 0.003125 -0.002500 0.004200 0.001618 0.003041 -0.003727 -0.002129 0.004764 0.001241 -0.003858 0.001588 -0.003510 -0.000512 0.002198 0.000488 -0.003137 -0.005743 0.002186 0.000164 0.001211 -0.004510 -0.000160 -0.003120 -0.020256 0.009057 -0.025189 0.000845 -0.005675 -0.009869 -0.004484 0.020363 -0.014079 -0.008296 0.007010 0.001618 -0.004286 -0.003729 -0.012087 -0.006779 0.002042 -0.005998 -0.005350 -0.011071 0.009288 0.012523 0.009406 0.001592 0.000071 0.001059 -0.014813 0.001978 0.010744 0.010018 0.004051 -0.037794 -0.007557 -0.009512 0.002800 0.016729 -0.022941 0.006801 -0.005020 0.005834 0.003466 0.007099 0.017042 -0.014067 0.010295 0.001197 0.001905 0.347895 -0.003344 0.001610 0.346866 -0.026919 0.002576 0.358109 0.029870 0.003391 0.343151 0.010090 -0.008077 0.349560 -0.013917 -0.003663 0.348536 0.013484 0.002410 0.354998 -0.010772 -0.000481 0.347686 -0.008806 0.006691 0.346340 0.006605 0.004119 0.343160 -0.008606 -0.002655 0.346774 0.009039 -0.005320 0.349420 0.016050 -0.020794 -0.352447 -0.008073 -0.029305 -0.330888 -0.015776 -0.021897 -0.359723 0.021667 -0.021085 -0.353883 0.016668 0.027764 -0.356080 -0.008197 0.030758 -0.343714 -0.003709 0.022688 -0.364007 0.007029 0.022855 -0.363112 0.028296 -0.009505 -0.328903 0.000942 -0.009831 -0.347402 -0.018925 -0.007186 -0.332569 0.015569 0.000343 -0.385608 0.001602 0.003178 -0.001067 -0.002307 -0.001708 0.004042 0.004185 0.001208 0.001777 -0.004015 0.006517 0.000922 -0.000584 -0.003802 0.002933 0.000298 0.002212 -0.001303 -0.000495 0.005079 -0.003205 -0.000589 0.001167 0.000194 0.002902 0.005106 0.001865 -0.003097 0.000135 0.003346 -0.000495 -0.000893 0.001423 0.002943 0.000111 0.001482 0.000277 0.000960 0.003392 -0.003467 -0.000122 -0.002968 -0.000204 -0.001108 0.002108 -0.002961 -0.002378 0.001625 -0.003245 0.003176 -0.001180 0.004197 0.001202 0.002610 -0.001752 -0.001759 0.004649 0.001049 -0.002427 -0.000059 -0.002548 -0.000223 0.001791 0.000879 -0.002949 -0.001082 0.001577 -0.000053 0.000425 -0.002888 -0.000822 -0.003262 -0.001142 0.001549 -0.000243 -0.002303 -0.000136 -0.002425 -0.001894 0.002290 0.001060 0.001785 -0.004879 -0.001345 -0.002736 0.000989 0.001986 -0.007718 -0.002169 0.002472 -0.007008 -0.004478 0.005349 0.000438 0.003287 0.005522 -0.001253 0.002860 -0.008123 0.010700 -0.007774 0.000854 -0.009905 0.002706 0.002586 -0.011841 -0.000655 0.000876 -0.004375 0.003657 0.004140 0.005040 0.004477 0.008730 -0.008516 -0.000842 -0.006059</matrix>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-330.18700788</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-330.15426179</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-330.17063484</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.8406</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1912953E-02</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.951087999</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.463315999</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="1.24389"
                        xFract="0.1250004"
                        y3="1.24389"
                        yFract="0.1666672"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="3.73166"
                        xFract="0.3750002"
                        y3="1.24389"
                        yFract="0.1666672"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.21943"
                        xFract="0.6250"
                        y3="1.24389"
                        yFract="0.1666672"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="8.7072"
                        xFract="0.8749998"
                        y3="1.24389"
                        yFract="0.1666672"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="1.24389"
                        xFract="0.1250004"
                        y3="3.73166"
                        yFract="0.50000027"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="3.73166"
                        xFract="0.3750002"
                        y3="3.73166"
                        yFract="0.50000027"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="6.21943"
                        xFract="0.6250"
                        y3="3.73166"
                        yFract="0.50000027"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="8.7072"
                        xFract="0.8749998"
                        y3="3.73166"
                        yFract="0.50000027"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="1.24389"
                        xFract="0.1250004"
                        y3="6.21943"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="3.73166"
                        xFract="0.3750002"
                        y3="6.21943"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="6.21943"
                        xFract="0.6250"
                        y3="6.21943"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="8.7072"
                        xFract="0.8749998"
                        y3="6.21943"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="2.48777"
                        xFract="0.2499998"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="4.97554"
                        xFract="0.4999996"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="7.46332"
                        xFract="0.7500004"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.48777"
                        yFract="0.33333307"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="2.48777"
                        xFract="0.2499998"
                        y3="2.48777"
                        yFract="0.33333307"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="4.97554"
                        xFract="0.4999996"
                        y3="2.48777"
                        yFract="0.33333307"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="7.46332"
                        xFract="0.7500004"
                        y3="2.48777"
                        yFract="0.33333307"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.97554"
                        yFract="0.66666613"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="2.48777"
                        xFract="0.2499998"
                        y3="4.97554"
                        yFract="0.66666613"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="4.97554"
                        xFract="0.4999996"
                        y3="4.97554"
                        yFract="0.66666613"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="7.46332"
                        xFract="0.7500004"
                        y3="4.97554"
                        yFract="0.66666613"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="1.23916"
                        xFract="0.12452508"
                        y3="1.24464"
                        yFract="0.16676769"
                        z3="3.51286"
                        zFract="0.175643"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="3.73556"
                        xFract="0.37539212"
                        y3="1.24471"
                        yFract="0.16677707"
                        z3="3.50837"
                        zFract="0.1754185"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="6.2288"
                        xFract="0.62594161"
                        y3="1.24312"
                        yFract="0.16656403"
                        z3="3.5126"
                        zFract="0.17563"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="8.70679"
                        xFract="0.8749586"
                        y3="1.24525"
                        yFract="0.16684943"
                        z3="3.51846"
                        zFract="0.175923"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="1.2600"
                        xFract="0.12661932"
                        y3="3.74437"
                        yFract="0.50170326"
                        z3="3.53741"
                        zFract="0.1768705"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="3.71722"
                        xFract="0.3735491"
                        y3="3.7413"
                        yFract="0.50129192"
                        z3="3.53155"
                        zFract="0.1765775"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="6.22205"
                        xFract="0.62526329"
                        y3="3.73143"
                        yFract="0.49996945"
                        z3="3.51365"
                        zFract="0.1756825"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="8.71127"
                        xFract="0.8754088"
                        y3="3.72999"
                        yFract="0.49977651"
                        z3="3.51837"
                        zFract="0.1759185"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="1.26001"
                        xFract="0.12662033"
                        y3="6.20239"
                        yFract="0.83105017"
                        z3="3.53315"
                        zFract="0.1766575"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="3.72022"
                        xFract="0.37385058"
                        y3="6.20633"
                        yFract="0.83157808"
                        z3="3.53218"
                        zFract="0.176609"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="6.22042"
                        xFract="0.62509949"
                        y3="6.22116"
                        yFract="0.83356513"
                        z3="3.5140"
                        zFract="0.1757"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="8.71276"
                        xFract="0.87555853"
                        y3="6.21993"
                        yFract="0.83340033"
                        z3="3.51761"
                        zFract="0.1758805"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="0.00609"
                        xFract="0.00061199"
                        y3="7.46009"
                        yFract="0.99956775"
                        z3="5.20825"
                        zFract="0.2604125"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="2.48919"
                        xFract="0.2501425"
                        y3="0.02361"
                        yFract="0.00316347"
                        z3="5.1906"
                        zFract="0.25953"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="4.98392"
                        xFract="0.50084172"
                        y3="0.00832"
                        yFract="0.00111479"
                        z3="5.2004"
                        zFract="0.26002"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="7.46818"
                        xFract="0.75048879"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="5.21093"
                        zFract="0.2605465"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="9.95068"
                        xFract="0.999959"
                        y3="2.4827"
                        yFract="0.33265374"
                        z3="5.20965"
                        zFract="0.2604825"/>
                  <atom elementType="Ni"
                        id="a42"
                        x3="2.49053"
                        xFract="0.25027716"
                        y3="2.46704"
                        yFract="0.33055548"
                        z3="5.20385"
                        zFract="0.2601925"/>
                  <atom elementType="Ni"
                        id="a43"
                        x3="4.97869"
                        xFract="0.50031615"
                        y3="2.48018"
                        yFract="0.33231609"
                        z3="5.19376"
                        zFract="0.259688"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="7.46088"
                        xFract="0.7497552"
                        y3="2.4915"
                        yFract="0.33383284"
                        z3="5.21055"
                        zFract="0.2605275"/>
                  <atom elementType="Ni"
                        id="a45"
                        x3="9.93279"
                        xFract="0.99816121"
                        y3="4.98237"
                        yFract="0.66758127"
                        z3="5.20964"
                        zFract="0.260482"/>
                  <atom elementType="Ni"
                        id="a46"
                        x3="2.47439"
                        xFract="0.24865522"
                        y3="4.95565"
                        yFract="0.6640011"
                        z3="5.38641"
                        zFract="0.2693205"/>
                  <atom elementType="Ni"
                        id="a47"
                        x3="5.0066"
                        xFract="0.50312086"
                        y3="4.97804"
                        yFract="0.6670011"
                        z3="5.19196"
                        zFract="0.259598"/>
                  <atom elementType="Ni"
                        id="a48"
                        x3="7.46951"
                        xFract="0.75062244"
                        y3="4.97517"
                        yFract="0.66661655"
                        z3="5.21216"
                        zFract="0.260608"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.31268"
                        xFract="0.13191321"
                        y3="6.3804"
                        yFract="0.85490149"
                        z3="7.22426"
                        zFract="0.361213"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.30139"
                        xFract="0.43225324"
                        y3="3.92105"
                        yFract="0.52537639"
                        z3="7.45504"
                        zFract="0.372752"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.3493"
                        xFract="0.43706779"
                        y3="4.36042"
                        yFract="0.584247"
                        z3="9.97697"
                        zFract="0.4988485"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.49063"
                        xFract="0.35077873"
                        y3="5.90509"
                        yFract="0.79121533"
                        z3="9.72497"
                        zFract="0.4862485"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.8407"
                        xFract="0.58694085"
                        y3="6.40128"
                        yFract="0.85769918"
                        z3="10.08119"
                        zFract="0.5040595"/>
                  <atom elementType="H"
                        id="a54"
                        x3="5.49498"
                        xFract="0.55219892"
                        y3="6.72278"
                        yFract="0.90077655"
                        z3="8.37334"
                        zFract="0.418667"/>
                  <atom elementType="H"
                        id="a55"
                        x3="6.84832"
                        xFract="0.68819811"
                        y3="4.1581"
                        yFract="0.55713841"
                        z3="9.44764"
                        zFract="0.472382"/>
                  <atom elementType="H"
                        id="a56"
                        x3="7.68044"
                        xFract="0.77181912"
                        y3="5.51052"
                        yFract="0.7383474"
                        z3="8.63707"
                        zFract="0.4318535"/>
                  <atom elementType="H"
                        id="a57"
                        x3="6.53604"
                        xFract="0.65681662"
                        y3="4.51207"
                        yFract="0.60456639"
                        z3="7.72835"
                        zFract="0.3864175"/>
                  <atom elementType="C"
                        id="a58"
                        x3="3.74077"
                        xFract="0.37591568"
                        y3="4.70782"
                        yFract="0.63079468"
                        z3="7.97543"
                        zFract="0.3987715"/>
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                        id="a59"
                        x3="4.22396"
                        xFract="0.42447218"
                        y3="5.21506"
                        yFract="0.6987591"
                        z3="9.28951"
                        zFract="0.4644755"/>
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                        id="a60"
                        x3="5.59607"
                        xFract="0.5623576"
                        y3="5.91826"
                        yFract="0.79297996"
                        z3="9.12171"
                        zFract="0.4560855"/>
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                        id="a61"
                        x3="6.72485"
                        xFract="0.67579043"
                        y3="4.97213"
                        yFract="0.66620923"
                        z3="8.71545"
                        zFract="0.4357725"/>
                  <atom elementType="N"
                        id="a62"
                        x3="2.7417"
                        xFract="0.27551761"
                        y3="5.14978"
                        yFract="0.69001232"
                        z3="7.27806"
                        zFract="0.363903"/>
                  <atom elementType="O"
                        id="a63"
                        x3="1.96085"
                        xFract="0.19704881"
                        y3="6.11861"
                        yFract="0.81982459"
                        z3="7.93461"
                        zFract="0.3967305"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
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                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
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                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
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                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
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                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
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                  <bond atomRefs2="a18 a30" order="S"/>
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                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a46 a62" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a63" order="S"/>
                  <bond atomRefs2="a50 a58" order="S"/>
                  <bond atomRefs2="a51 a59" order="S"/>
                  <bond atomRefs2="a52 a59" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a55 a61" order="S"/>
                  <bond atomRefs2="a56 a61" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
               </bondArray>
               <formula concise="C4H9NNi48O">
                  <atomArray count="4 9 1 48 1" elementType="C H N Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2895.3321000000024</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
