<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000276261</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Mar-2018</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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="1.13896"
                        y3="-2.20694"
                        z3="-0.11566"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.05834"
                        y3="-2.06114"
                        z3="0.03752"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.03855"
                        y3="-1.43148"
                        z3="0.05773"/>
                  <atom elementType="C"
                        id="a4"
                        x3="4.32638"
                        y3="1.73892"
                        z3="0.25024"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.87683"
                        y3="0.30663"
                        z3="0.07515"/>
                  <atom elementType="C"
                        id="a6"
                        x3="5.00954"
                        y3="-0.54727"
                        z3="-0.11286"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-5.13062"
                        y3="0.31564"
                        z3="-1.79371"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.83103"
                        y3="1.63803"
                        z3="0.14591"/>
                  <atom elementType="C"
                        id="a9"
                        x3="6.22151"
                        y3="0.27816"
                        z3="-0.06908"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.19488"
                        y3="-0.2586"
                        z3="-0.75481"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-6.30135"
                        y3="0.79685"
                        z3="-0.96726"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.76417"
                        y3="-0.12616"
                        z3="0.55142"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-6.07149"
                        y3="0.52864"
                        z3="0.41908"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.59035"
                        y3="-0.19727"
                        z3="0.08104"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.83532"
                        y3="-1.91151"
                        z3="-0.29442"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.95511"
                        y3="-0.84212"
                        z3="-0.93734"/>
                  <atom elementType="C"
                        id="a17"
                        x3="6.77972"
                        y3="2.64153"
                        z3="0.23055"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.08073"
                        y3="-0.58391"
                        z3="1.66871"/>
                  <atom elementType="C"
                        id="a19"
                        x3="7.56102"
                        y3="-0.05801"
                        z3="-0.1966"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-7.46716"
                        y3="1.41482"
                        z3="-1.3844"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.43032"
                        y3="-1.59082"
                        z3="-0.1056"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-7.01541"
                        y3="0.88381"
                        z3="1.37123"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.53664"
                        y3="-2.44096"
                        z3="-0.29132"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.27651"
                        y3="-1.30841"
                        z3="0.21275"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.82053"
                        y3="-1.1789"
                        z3="1.49792"/>
                  <atom elementType="C"
                        id="a26"
                        x3="8.13753"
                        y3="2.29163"
                        z3="0.09999"/>
                  <atom elementType="C"
                        id="a27"
                        x3="8.52048"
                        y3="0.96738"
                        z3="-0.10953"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-8.42005"
                        y3="1.77224"
                        z3="-0.41137"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-8.19842"
                        y3="1.51166"
                        z3="0.94053"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.00681"
                        y3="2.15396"
                        z3="1.22561"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.90169"
                        y3="2.40156"
                        z3="-0.52831"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.43623"
                        y3="-0.44602"
                        z3="-2.53661"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.65947"
                        y3="1.14063"
                        z3="-2.36139"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.72577"
                        y3="0.44931"
                        z3="0.22401"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.69082"
                        y3="-2.56974"
                        z3="-0.43812"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.51111"
                        y3="-0.95113"
                        z3="-1.92322"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.49384"
                        y3="3.67706"
                        z3="0.39365"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.50749"
                        y3="-0.48526"
                        z3="2.66499"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.8684"
                        y3="-1.08739"
                        z3="-0.35998"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.65158"
                        y3="1.6229"
                        z3="-2.43471"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.85033"
                        y3="0.68387"
                        z3="2.42671"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.4007"
                        y3="-3.51018"
                        z3="-0.43357"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.27099"
                        y3="-1.54509"
                        z3="2.36335"/>
                  <atom elementType="H"
                        id="a44"
                        x3="8.89502"
                        y3="3.07109"
                        z3="0.16453"/>
                  <atom elementType="H"
                        id="a45"
                        x3="9.57565"
                        y3="0.71785"
                        z3="-0.20779"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-9.34214"
                        y3="2.25903"
                        z3="-0.72512"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-8.94819"
                        y3="1.79586"
                        z3="1.67691"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.07532"
                        y3="-3.22561"
                        z3="-0.25106"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a48" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
               </bondArray>
               <formula concise="C26H19N3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">354.29829999999976</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/C26H19N3/c1-3-7-23-17(5-1)13-19-15-21(9-11-25(19)23)27-29-28-22-10-12-26-20(16-22)14-18-6-2-4-8-24(18)26/h1-12,15-16,27H,13-14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,28,27,29,17,20,19,22,23,25,15,18,4,7,14,16,8,11,5,10,21,24,9,13,6,12,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.2,29.2/rA:48NN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s5;;s4;s6s8;s7;s7;s10;s11s12;s5;s6;s10;s8;s12;s9;s11;s1s14;s13;s15s21;s2s16;s18s24;s17;s19s26;s20;s22s28;s4;s4;s7;s7;s14;s15;s16;s17;s18;s19;s20;s22;s23;s25;s26;s27;s28;s29;s1;/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-12682.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=000276261.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000276261</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="53">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 1 1 2 2 4 4 4 4 5 5 6 6 7 7 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 24 25 26 26 27 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">3 21 48 3 24 5 8 30 31 6 14 9 15 10 11 32 33 9 17 19 12 16 13 20 13 18 22 21 34 23 35 24 36 26 37 25 38 27 39 28 40 23 29 41 42 25 43 27 44 45 29 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.3573 1.4308 1.0296 1.2649 1.4427 1.5114 1.5116 1.1071 1.1071 1.4309 1.3817 1.467 1.3873 1.5115 1.5117 1.107 1.1067 1.4311 1.3835 1.3869 1.431 1.3823 1.4306 1.3838 1.4681 1.3874 1.387 1.4151 1.089 1.4025 1.0889 1.4144 1.0867 1.4082 1.0866 1.404 1.0883 1.407 1.0866 1.408 1.0865 1.4075 1.4068 1.0869 1.0872 1.4016 1.0886 1.3943 1.0888 1.0887 1.3945 1.0889 1.0887</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="89">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">3 3 21 3 1 5 5 5 8 8 30 4 4 6 5 5 9 10 10 10 11 11 32 4 4 9 6 6 8 7 7 12 7 7 13 10 10 13 11 11 12 5 5 21 6 6 23 10 10 24 8 8 26 12 12 25 9 9 27 11 11 28 1 1 14 13 13 29 15 15 21 2 2 16 18 18 24 17 17 27 19 19 26 20 20 29 22 22 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 1 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 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 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">21 48 48 24 2 8 30 31 30 31 31 6 14 14 9 15 15 11 32 33 32 33 33 9 17 17 8 19 19 12 16 16 13 20 20 13 18 18 12 22 22 21 34 34 23 35 35 24 36 36 26 37 37 25 38 38 27 39 39 28 40 40 14 23 23 29 41 41 21 42 42 16 25 25 24 43 43 27 44 44 26 45 45 29 46 46 28 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">118.9978 122.1374 118.8644 118.0702 114.6188 102.9925 111.8066 111.818 111.9093 111.9168 106.526 110.1999 128.4685 121.3316 108.3179 120.3072 131.3748 102.98 111.7634 111.8511 111.8463 111.8904 106.6301 110.2053 129.0424 120.7523 108.2844 131.2072 120.5084 110.239 128.6708 121.0901 110.2231 129.0345 120.7424 108.2551 120.5677 131.1771 108.3028 120.5228 131.1745 117.6388 121.5496 120.8116 119.1603 120.8674 119.9722 117.5218 121.9086 120.568 118.3759 121.3333 120.2908 118.9467 120.9386 120.1146 118.4425 121.1063 120.4512 118.3711 121.3268 120.3022 121.8062 116.6388 121.555 118.4505 121.0772 120.4723 120.0071 119.1291 120.8638 118.5782 119.1665 121.9306 119.9399 119.9303 120.1283 120.9788 119.171 119.8502 120.9421 119.2282 119.8296 120.994 119.1734 119.8326 120.9193 119.2461 119.8346</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="137">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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="137">21 48 3 3 48 48 24 3 3 8 8 30 30 31 31 5 5 30 30 31 31 4 4 14 14 4 4 6 6 5 5 15 15 5 5 9 9 11 11 32 32 33 33 10 10 32 32 33 33 4 4 17 17 4 4 9 9 6 6 8 8 7 7 16 16 7 7 12 12 7 7 20 20 7 7 13 13 10 10 18 18 10 10 13 13 11 11 12 12 5 5 34 34 6 6 35 35 10 10 36 36 8 8 37 37 12 12 38 38 9 9 39 39 11 11 40 40 1 1 14 14 13 13 41 41 2 2 16 16 17 17 44 44 20 20 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="137">1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="137">3 3 21 21 21 21 3 24 24 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 14 14 14 14 9 9 9 9 15 15 15 15 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 12 12 12 12 16 16 16 16 13 13 13 13 20 20 20 20 13 13 13 13 18 18 18 18 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 27 28 28 28 28 23 23 23 23 29 29 29 29 25 25 25 25 27 27 27 27 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="137">2 2 14 23 14 23 1 16 25 6 14 6 14 6 14 9 17 9 17 9 17 9 15 9 15 21 34 21 34 8 19 8 19 23 35 23 35 12 16 12 16 12 16 13 20 13 20 13 20 6 19 6 19 26 37 26 37 27 39 27 39 13 18 13 18 24 36 24 36 12 22 12 22 28 40 28 40 11 22 11 22 25 38 25 38 29 41 29 41 1 23 1 23 21 42 21 42 2 25 2 25 27 44 27 44 24 43 24 43 26 45 26 45 29 46 29 46 15 42 15 42 28 47 28 47 18 43 18 43 19 45 19 45 22 47 22 47</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="137">-179.8419 -0.0616 0.0518 -179.9313 -179.7358 0.2811 -179.9038 92.9461 -93.4685 0.0108 -179.9961 -120.3054 59.6877 120.3416 -59.6653 -0.0081 179.9953 120.2375 -59.7591 -120.271 59.7324 -0.0097 179.9824 179.9966 -0.0113 -179.9863 -0.0044 0.0061 179.988 0.0043 -179.9964 -179.9865 0.0127 0.0073 -179.9895 179.9972 0.0005 0.0247 -179.8407 -120.1876 59.9469 120.3334 -59.5321 -0.036 179.9804 120.1193 -59.8643 -120.3176 59.6987 0.0027 -179.9967 179.9996 0.0002 179.9968 0.0009 0.0005 -179.9954 180.0 -0.003 -0.0008 179.9962 -0.0053 -179.9238 179.872 -0.0465 -179.8065 -0.2625 0.341 179.8849 0.0345 -179.9678 -179.9803 0.0173 179.9736 -0.0091 -0.0085 -179.9913 -0.018 179.9847 179.8887 -0.1086 0.0365 179.9302 -179.8606 0.0331 -0.0141 179.9673 179.9829 -0.0357 -179.9795 0.0027 0.0384 -179.9793 0.0014 -179.9951 179.9982 0.0017 172.7499 -0.6494 -6.8005 179.8002 -0.0006 -179.9979 179.9953 -0.002 -0.3337 -179.9021 179.7718 0.2034 0.0007 179.998 -179.9964 0.001 -0.0028 -179.9904 179.9801 -0.0075 179.9766 -0.027 -0.0066 179.9898 0.0029 179.9912 -179.9787 0.0096 -172.7059 6.8616 0.6557 -179.7768 0.0 -179.9973 179.9973 0.0 0.0058 -179.9824 179.9933 0.0051</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="137">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">288</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">288</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">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 22578 NPrTT= 117069 LenC2= 15586 LenP2D= 47966.</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= 328 RedAO= T EigKep= 2.97D-04 NBF= 328</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328</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 288</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="138">0.00618 0.00778 0.00892 0.00902 0.01327 0.01331 0.01470 0.01505 0.01508 0.01577 0.01588 0.01706 0.01717 0.01764 0.01822 0.01831 0.01989 0.02003 0.02036 0.02042 0.02043 0.02061 0.02075 0.02081 0.02085 0.02085 0.02106 0.02127 0.02137 0.02137 0.02155 0.02155 0.02161 0.02164 0.02165 0.02166 0.02187 0.02189 0.02259 0.02337 0.04858 0.04874 0.07091 0.07101 0.07128 0.08526 0.08530 0.09317 0.09325 0.14917 0.14933 0.15936 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16005 0.16006 0.16038 0.16069 0.21110 0.22000 0.22004 0.22430 0.22542 0.22593 0.22618 0.22939 0.23447 0.23724 0.23858 0.24406 0.24522 0.24571 0.24666 0.24795 0.24992 0.25008 0.25403 0.28833 0.29905 0.30187 0.30467 0.30501 0.32907 0.32915 0.32920 0.32947 0.34713 0.34933 0.34935 0.34945 0.34953 0.34964 0.34974 0.35012 0.35035 0.35099 0.35164 0.35179 0.35192 0.35207 0.35217 0.35510 0.36145 0.36191 0.37427 0.37655 0.38765 0.39835 0.41316 0.41599 0.41621 0.42004 0.42218 0.42717 0.43166 0.43488 0.43543 0.43910 0.44514 0.45128 0.45591 0.45911 0.46528 0.46832 0.46870 0.47024 0.47889 0.47987 0.48034 0.51139 0.57694 0.83225</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.19293651D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00208317 0.00000173 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000101 0.00000004 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="279">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137</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">0.000111 0.000011 0.008551 0.002083</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.893897e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 1 1 2 2 4 4 4 4 5 5 6 6 7 7 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 24 25 26 26 27 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">3 21 48 3 24 5 8 30 31 6 14 9 15 10 11 32 33 9 17 19 12 16 13 20 13 18 22 21 34 23 35 24 36 26 37 25 38 27 39 28 40 23 29 41 42 25 43 27 44 45 29 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.3655 1.4088 1.0321 1.316 1.4252 1.525 1.5256 1.1077 1.1077 1.4306 1.4002 1.4726 1.4126 1.5256 1.5249 1.1078 1.1077 1.43 1.4052 1.4134 1.4333 1.3979 1.4301 1.4054 1.4719 1.4134 1.4138 1.424 1.0929 1.4089 1.0954 1.4294 1.0942 1.4185 1.0963 1.4086 1.0954 1.4142 1.096 1.4183 1.0963 1.4241 1.4138 1.0959 1.097 1.4243 1.0948 1.4175 1.0958 1.0959 1.4179 1.0958 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="89">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">3 3 21 3 1 5 5 5 8 8 30 4 4 6 5 5 9 10 10 10 11 11 32 4 4 9 6 6 8 7 7 12 7 7 13 10 10 13 11 11 12 5 5 21 6 6 23 10 10 24 8 8 26 12 12 25 9 9 27 11 11 28 1 1 14 13 13 29 15 15 21 2 2 16 18 18 24 17 17 27 19 19 26 20 20 29 22 22 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 1 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 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 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">21 48 48 24 2 8 30 31 30 31 31 6 14 14 9 15 15 11 32 33 32 33 33 9 17 17 8 19 19 12 16 16 13 20 20 13 18 18 12 22 22 21 34 34 23 35 35 24 36 36 26 37 37 25 38 38 27 39 39 28 40 40 14 23 23 29 41 41 21 42 42 16 25 25 24 43 43 27 44 44 26 45 45 29 46 46 28 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">122.2273 117.0861 120.6863 114.6408 110.8643 102.9801 111.778 111.7831 111.9363 111.961 106.5303 109.7893 128.7903 121.4203 108.7575 119.8203 131.4222 102.9829 111.7868 111.8259 111.916 111.9076 106.5483 109.9439 129.5323 120.5238 108.5291 131.0362 120.4346 109.7679 129.0649 121.1671 109.9745 129.5377 120.4878 108.6728 120.1197 131.2075 108.6018 120.4681 130.9301 118.3887 122.1933 119.418 119.3107 121.0326 119.6567 118.7091 121.9523 119.3386 119.0073 120.8587 120.134 118.9408 120.9812 120.078 118.8302 120.9472 120.2226 118.9979 120.8603 120.1417 121.47 117.9694 120.5606 118.8238 120.9143 120.2619 120.4993 119.9638 119.5368 125.1337 114.811 120.0552 121.008 121.3059 117.686 120.5136 119.8285 119.6579 120.6904 119.7737 119.5359 120.5623 119.813 119.6247 120.6601 119.7989 119.5411</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="136">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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="136">21 48 3 3 48 48 24 3 3 8 8 30 30 31 31 5 5 30 30 31 31 4 4 14 14 4 4 6 6 5 5 15 15 5 5 9 9 11 11 32 32 33 33 10 10 32 32 33 33 4 4 17 17 4 4 9 9 6 6 8 8 7 7 16 16 7 7 12 12 7 7 20 20 7 7 13 13 10 10 18 18 10 10 13 13 11 11 12 12 5 5 34 34 6 6 35 35 10 10 36 36 8 8 37 37 12 12 38 38 9 9 39 39 11 11 40 40 1 1 14 14 13 13 41 41 2 2 16 16 17 17 44 44 20 20 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="136">1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="136">3 3 21 21 21 21 3 24 24 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 14 14 14 14 9 9 9 9 15 15 15 15 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 12 12 12 12 16 16 16 16 13 13 13 13 20 20 20 20 13 13 13 13 18 18 18 18 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 27 28 28 28 28 23 23 23 23 29 29 29 29 25 25 25 25 27 27 27 27 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="136">2 2 14 23 14 23 1 16 25 6 14 6 14 6 14 9 17 9 17 9 17 9 15 9 15 21 34 21 34 8 19 8 19 23 35 23 35 12 16 12 16 12 16 13 20 13 20 13 20 6 19 6 19 26 37 26 37 27 39 27 39 13 18 13 18 24 36 24 36 12 22 12 22 28 40 28 40 11 22 11 22 25 38 25 38 29 41 29 41 1 23 1 23 21 42 21 42 2 25 2 25 27 44 27 44 24 43 24 43 26 45 26 45 29 46 29 46 15 42 15 42 28 47 28 47 18 43 18 43 19 45 19 45 22 47 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="136">-179.8447 -0.0015 -0.1329 179.8395 180.0294 0.0019 179.9143 0.0212 -179.9171 0.0172 -179.966 -120.3093 59.7075 120.3757 -59.6076 -0.0304 179.9904 120.1873 -59.7919 -120.2666 59.7541 0.0013 -179.9853 179.986 -0.0006 179.984 0.0073 0.0024 -179.9742 -0.0211 179.9795 179.9634 -0.036 0.0107 -179.9768 -179.9724 0.0401 -0.0029 179.9236 -120.3114 59.6151 120.3153 -59.7582 0.0198 -179.9565 120.2396 -59.7367 -120.2423 59.7815 0.0326 -179.9679 -179.986 0.0135 179.9674 -0.0293 -0.01 179.9933 179.9887 -0.0184 -0.0106 179.9822 -0.0144 179.9251 -179.9477 -0.0082 -179.9148 0.0847 0.0043 -179.9961 -0.0293 -179.9988 179.9495 -0.02 179.9851 -0.0132 0.011 -179.9874 0.0271 179.9923 -179.9033 0.0619 -0.0074 -179.9885 179.9164 -0.0647 0.0194 179.9961 -179.9423 0.0343 179.9573 -0.0145 -0.0654 179.9628 -0.0228 -179.9953 179.9649 -0.0076 -179.9204 0.0149 0.08 -179.9846 0.004 -179.9974 -179.9993 -0.0007 0.0269 -180.0024 -179.9919 -0.0212 0.0047 -179.9842 -179.9882 0.0229 -0.002 -179.9974 179.9964 0.0009 -179.9477 0.0249 0.025 179.9976 -0.0104 179.977 -179.9872 0.0002 179.9107 -0.0609 -0.031 179.9973 -0.0014 179.9875 180.0 -0.0111 0.0018 -179.9857 179.9972</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="136">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.138955"
                                 y3="-2.206943"
                                 z3="-0.115662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.058336"
                                 y3="-2.061141"
                                 z3="0.037517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.038552"
                                 y3="-1.431475"
                                 z3="0.057728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.326381"
                                 y3="1.738922"
                                 z3="0.250243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.876834"
                                 y3="0.306627"
                                 z3="0.075149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="5.009538"
                                 y3="-0.54727"
                                 z3="-0.112857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.13062"
                                 y3="0.315641"
                                 z3="-1.793714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.831035"
                                 y3="1.63803"
                                 z3="0.145913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="6.221507"
                                 y3="0.278155"
                                 z3="-0.069076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.194879"
                                 y3="-0.258603"
                                 z3="-0.754813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-6.301346"
                                 y3="0.79685"
                                 z3="-0.967258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.764173"
                                 y3="-0.126156"
                                 z3="0.551417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.071489"
                                 y3="0.528638"
                                 z3="0.419081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.590349"
                                 y3="-0.19727"
                                 z3="0.08104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.835322"
                                 y3="-1.91151"
                                 z3="-0.29442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.955111"
                                 y3="-0.842119"
                                 z3="-0.937338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.779719"
                                 y3="2.641527"
                                 z3="0.230551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.080728"
                                 y3="-0.583913"
                                 z3="1.668705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="7.561025"
                                 y3="-0.058014"
                                 z3="-0.196596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-7.467156"
                                 y3="1.41482"
                                 z3="-1.384398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.430315"
                                 y3="-1.590818"
                                 z3="-0.105604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-7.015412"
                                 y3="0.88381"
                                 z3="1.371226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.53664"
                                 y3="-2.440963"
                                 z3="-0.291317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.27651"
                                 y3="-1.308414"
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                                 x3="-2.820533"
                                 y3="-1.178899"
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                           <atom elementType="C"
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                                 x3="-8.420051"
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                           <atom elementType="C"
                                 id="a29"
                                 x3="-8.198416"
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                           <atom elementType="H"
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                                 y3="2.153957"
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                           <atom elementType="H"
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                                 z3="-0.528309">
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                           <atom elementType="H"
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                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a48" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a29" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                        </bondArray>
                        <formula concise="C26H19N3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">354.29829999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H19N3/c1-3-7-23-17(5-1)13-19-15-21(9-11-25(19)23)27-29-28-22-10-12-26-20(16-22)14-18-6-2-4-8-24(18)26/h1-12,15-16,27H,13-14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,28,27,29,17,20,19,22,23,25,15,18,4,7,14,16,8,11,5,10,21,24,9,13,6,12,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.2,29.2/rA:48NN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s5;;s4;s6s8;s7;s7;s10;s11s12;s5;s6;s10;s8;s12;s9;s11;s1s14;s13;s15s21;s2s16;s18s24;s17;s19s26;s20;s22s28;s4;s4;s7;s7;s14;s15;s16;s17;s18;s19;s20;s22;s23;s25;s26;s27;s28;s29;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4947243 0.0453048 0.0432352</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.0142 0.0734 -0.6256</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.1939</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-153.6005 -155.9721 -159.8119</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.0725 1.3437 1.1912</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.8610 0.4894 -3.3504 -8.0725 1.3437 1.1912</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">39.6452 -25.1028 5.5956 85.4919 50.0187 -16.0219 -91.3855 -3.3540 -5.6629 20.4602</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-27366.1767 -2112.8907 -800.2518 -505.1339 -93.5364 99.3955 31.4178 -0.7079 -16.3399 -5024.2689 -4980.9602 -532.4590 48.4411 29.1214 -28.6242</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="1.137562"
                                 y3="-2.119321"
                                 z3="0.786435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.067943"
                                 y3="-2.194627"
                                 z3="0.868673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.029391"
                                 y3="-1.446363"
                                 z3="0.5629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.209334"
                                 y3="1.675041"
                                 z3="-0.700434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.805475"
                                 y3="0.300808"
                                 z3="-0.17699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.975009"
                                 y3="-0.478638"
                                 z3="0.090146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.297581"
                                 y3="1.605478"
                                 z3="-0.468136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.733272"
                                 y3="1.604917"
                                 z3="-0.707061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="6.164723"
                                 y3="0.325433"
                                 z3="-0.236373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.826152"
                                 y3="0.242932"
                                 z3="0.030391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.816147"
                                 y3="1.49362"
                                 z3="-0.386177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.958699"
                                 y3="-0.569271"
                                 z3="0.364878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.184994"
                                 y3="0.203254"
                                 z3="0.107919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.521011"
                                 y3="-0.211696"
                                 z3="0.042004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.843836"
                                 y3="-1.794966"
                                 z3="0.585759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.522088"
                                 y3="-0.239183"
                                 z3="0.175276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.671719"
                                 y3="2.577454"
                                 z3="-1.091781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.770541"
                                 y3="-1.883064"
                                 z3="0.850894">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="7.542314"
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                                 z3="-0.151254">
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                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a48" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a29" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                        </bondArray>
                        <formula concise="C26H19N3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">354.29829999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H19N3/c1-3-7-23-17(5-1)13-19-15-21(9-11-25(19)23)27-29-28-22-10-12-26-20(16-22)14-18-6-2-4-8-24(18)26/h1-12,15-16,27H,13-14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,28,27,29,17,20,19,22,23,25,15,18,4,7,14,16,8,11,5,10,21,24,9,13,6,12,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.2,29.2/rA:48NN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s5;;s4;s6s8;s7;s7;s10;s11s12;s5;s6;s10;s8;s12;s9;s11;s1s14;s13;s15s21;s2s16;s18s24;s17;s19s26;s20;s22s28;s4;s4;s7;s7;s14;s15;s16;s17;s18;s19;s20;s22;s23;s25;s26;s27;s28;s29;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.474571 5.499968 8.199187 8.010665 9.348979 1.107744 9.716811 10.299458 2.193396 2.193825 3.184916 3.184857 6.953255 9.729247 3.009016 10.655993 4.452905 11.706681 3.022343 7.462698 4.455109 8.874726 4.328395 4.898101 12.021377 12.493923 4.330443 4.904072 7.747844 7.952525 1.775748 0.000000 2.707818 3.855367 2.558334 2.949630 2.187580 3.470959 6.051816 4.329749 4.546493 5.450094 7.522828 6.665441 7.810501 1.092915 3.955886 4.199390 5.591326 6.850756 5.933574 8.689011 2.179705 9.190331 3.457396 4.478345 5.887374 6.762720 6.903245 9.945182 10.163978 3.066679 3.065614 5.908623 5.907979 0.000000 4.597378 6.797484 5.839864 4.606958 3.461372 2.188811 10.871380 4.286783 2.956267 9.942909 12.241277 10.850366 12.213385 3.958553 1.095393 8.551216 5.415756 10.509634 3.179026 13.518244 3.449092 13.475607 2.170722 8.102531 9.186499 5.529960 4.586256 14.667555 14.645771 5.318227 5.318814 10.804619 10.801341 5.051154 0.000000 3.834090 2.793764 2.515407 6.033728 5.455163 6.679504 2.949485 7.510781 7.814812 2.184114 4.327836 3.469106 4.543453 4.211327 6.875454 1.094247 8.667694 3.960106 9.197549 5.590437 4.516507 5.930668 5.926749 2.184804 3.458092 9.930700 10.161592 6.760611 6.900820 5.879091 5.881253 3.067426 3.068723 3.268496 7.928587 0.000000 8.025719 9.669114 8.354028 2.947961 4.325762 4.536180 10.867373 2.180991 3.460903 10.802767 12.383579 12.172854 13.067470 5.576892 5.924120 9.785156 1.096305 12.591242 3.955874 13.217282 6.751438 14.481115 6.893005 10.301280 11.720598 2.185299 3.454694 14.616561 15.196585 3.070557 3.070236 10.448298 10.443918 5.847506 6.409774 8.717919 0.000000 6.782858 4.575696 5.724106 10.843319 9.926930 10.843069 4.609142 12.219564 12.202777 3.466727 4.284191 2.188921 2.951738 8.533731 10.507674 3.961424 13.491720 1.095370 13.469672 5.410720 8.103084 3.169082 9.189703 3.456385 2.175019 14.647296 14.634462 5.521127 4.575523 10.766284 10.770452 5.320758 5.321801 7.902111 11.356519 5.055413 13.669196 0.000000 6.868600 9.059569 7.934784 4.609034 4.283776 2.948747 12.464871 3.466789 2.189060 11.771132 13.928610 12.847830 14.115431 5.415401 3.174507 10.429189 3.955577 12.702996 1.095993 15.100212 5.525312 15.450968 4.575709 10.242762 11.456260 3.453183 2.182103 16.355336 16.514636 5.321470 5.322680 12.273436 12.268805 6.413130 2.665944 9.626719 5.051836 13.627853 0.000000 9.647288 8.080077 8.290840 10.885143 10.834120 12.204925 2.947770 12.400602 13.093308 4.326169 2.181125 4.537047 3.460835 9.818728 12.625538 5.577729 13.225352 5.924580 14.506332 1.096257 10.344872 3.956239 11.763888 6.758513 6.890713 14.626523 15.214132 2.185137 3.455292 10.456601 10.461037 3.069377 3.069599 8.750677 13.703642 5.847946 12.878801 6.405847 15.117815 0.000000 9.031153 6.857138 7.815412 12.441883 11.759405 12.841293 4.609002 13.909381 14.105344 4.283715 3.467266 2.946170 2.189027 10.416766 12.699381 5.409957 15.075556 3.165676 15.443560 3.955903 10.244622 1.095899 11.458348 5.523587 4.566977 16.335081 16.501859 3.453097 2.182045 12.240001 12.245271 5.321809 5.321749 9.608854 13.624898 6.408794 15.086120 2.652769 15.727184 5.052112 0.000000 2.641586 4.665869 4.006523 5.418917 3.910728 3.431564 9.336271 5.774985 4.787375 8.188483 10.564999 8.886229 10.317419 3.462036 2.175376 6.800895 7.121283 8.348967 5.471767 11.918084 2.184460 11.484129 1.097024 6.064251 6.971510 7.591798 6.877978 12.939195 12.740876 5.976597 5.976495 9.406921 9.405483 4.354483 2.498788 6.427974 7.944079 9.106488 5.136249 12.267848 11.509076 0.000000 4.621122 2.551715 3.860389 9.263486 8.125314 8.833985 5.417806 10.499881 10.263180 3.908264 5.778111 3.435384 4.794082 6.734479 8.303602 3.447590 11.849994 2.187542 11.436233 7.125535 6.016625 5.482223 6.929957 2.162457 1.094756 12.878004 12.688471 7.598436 6.887632 9.326661 9.329125 5.973548 5.975513 6.351743 9.064870 4.338144 12.193070 2.526487 11.470944 7.946824 5.148591 6.713052 0.000000 9.457745 11.368006 10.066811 4.818974 5.794840 5.365615 13.197696 3.427256 3.915048 12.994053 14.721729 14.314182 15.310091 7.186432 6.509883 11.871766 2.181566 14.586564 3.448545 15.621334 8.071066 16.721175 7.776034 12.197919 13.586583 1.095767 2.178830 17.007218 17.515860 5.145527 5.146023 12.809655 12.804485 7.736158 6.581668 10.846349 2.513939 15.636656 4.351159 15.330579 17.254886 8.683439 13.919585 0.000000 8.993517 11.114615 9.895450 5.423884 5.777648 4.784788 13.876872 3.915489 3.429701 13.401727 15.387750 14.601018 15.761591 7.123151 5.475368 12.137957 3.450335 14.632222 2.177194 16.442164 7.593625 17.143169 6.876730 12.171348 13.472347 2.177613 1.095892 17.771352 18.094496 5.983970 5.984921 13.585091 13.579853 7.952957 5.146703 11.218171 4.352794 15.616549 2.510086 16.308975 17.533626 7.563020 13.610229 2.499981 0.000000 11.342659 9.489622 9.981040 13.207185 13.014962 14.336368 4.818193 14.731502 15.327617 5.794539 3.427087 5.364530 3.914248 11.893151 14.609940 7.184467 15.623827 6.505695 16.738774 2.181223 12.229224 3.447954 13.617275 8.074748 7.770241 17.011813 17.527083 1.095803 2.178830 12.809490 12.814539 5.144228 5.144425 10.866154 15.660034 7.734505 15.326162 6.572256 17.278568 2.513576 4.351017 13.982905 8.690286 17.753214 18.617235 0.000000 11.087652 8.999721 9.788299 13.869663 13.405319 14.607638 5.424047 15.382582 15.764464 5.778138 3.916310 4.783421 3.429824 12.141145 14.640352 7.119782 16.430958 5.468685 17.147417 3.450811 12.186225 2.177020 13.486540 7.594843 6.869507 17.763326 18.093196 2.177954 1.095837 13.567701 13.573114 5.983993 5.984111 11.218060 15.624755 7.950401 16.291083 5.134773 17.544389 4.353076 2.510634 13.658751 7.574655 18.605391 19.158862 2.499873 0.000000 1.032053 2.325033 2.052590 5.996589 4.553058 4.817702 7.302313 6.872771 6.290277 6.017419 8.403231 6.571624 8.025371 3.405191 4.034141 4.677869 8.277799 5.962525 7.301566 9.788760 2.129291 9.140765 2.629593 3.748155 4.578601 9.066023 8.637643 10.718900 10.429170 6.337903 6.337783 7.489237 7.489702 3.735676 4.724810 4.557178 8.878438 6.712432 7.205214 10.248942 9.126427 2.394748 4.346787 10.152874 9.472301 11.784728 11.317776 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4618898 0.0470012 0.0426831</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= 294 294 294 294 294 MxSgAt= 48 MxSgA2= 48.</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 22578 NPrTT= 117069 LenC2= 15658 LenP2D= 48062.</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= 328 RedAO= T EigKep= 3.13D-04 NBF= 328</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328</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= 297 297 297 297 297 MxSgAt= 48 MxSgA2= 48.</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">-1164.42561707784</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.20293683972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.222680238119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1162.73610925534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.466827584377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.75138304096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.015273785617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.82200728046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070624239504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.82573569345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003728412980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.82900873478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003273041332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.82915242712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000143692345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.82918359968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031172562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.82920195110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018351414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.82921187210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009921002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.82920312966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008742443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.82921361196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010482302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.82921433060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000718645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.82921433684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.82921433706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.82921433718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.82921433717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-1164.82921434</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.160003561327e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.147394121328e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.602330100532e+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=      345334 IEndB=      345334 NGot=   939524096 MDV=   939303315</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939303315 LenY=   939195290</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">3.99033201e-01 2.88595380e-02 -2.46132421e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="48">7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016449284 0.008309462 0.000138154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032532927 -0.026772423 -0.001134850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023681082 0.025068650 0.002116614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003181091 0.004237446 0.000802223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009841492 0.000508729 -0.000470825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001597696 0.017903650 0.002445475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000686998 0.000245489 -0.004910083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007009399 -0.008636732 -0.000800090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016599859 0.005699766 0.001778834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008972031 0.005117237 0.002819613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008858860 -0.004754396 0.003985658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008152472 0.005493000 -0.014995735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010980907 -0.004245724 -0.013397088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010093045 -0.001020896 0.000431388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002545583 -0.012147026 -0.001837435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005649457 -0.003576499 0.002167471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004031281 0.006407438 0.000642088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003467713 -0.002117840 0.010992218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010876798 -0.004575290 -0.001267979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005635106 0.003146361 -0.003508907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018179905 -0.010465645 -0.000477980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006540043 0.002144970 0.009415658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004654914 -0.001394868 -0.000511868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018070152 -0.005561391 -0.007675911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001405904 -0.000633378 0.008058648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004269693 0.013569290 0.001659863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008514079 -0.010569538 -0.001985317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009020806 0.005487459 -0.009668929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002644971 -0.000148726 0.013175300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000419436 0.000390652 0.000235870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000480247 0.000442176 -0.000079687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000062233 -0.000193721 -0.000767739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000242854 0.000380101 -0.000782964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003228348 -0.000677967 0.000115911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003077025 -0.003242106 -0.000639730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002992194 -0.001584243 -0.004289379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001729012 0.006042386 0.000946124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001388013 0.000456795 0.004800062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002341777 -0.005788662 -0.000957926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001046501 0.001218489 -0.006247575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000405913 -0.000883670 0.006074375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002910350 -0.006079151 -0.000680930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003197392 -0.002504042 0.001977859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004034199 0.002990111 0.000183473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004971918 -0.000491446 -0.000366198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004437882 0.002242942 -0.000664039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003832223 0.001555245 0.002912468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006061924 -0.000992464 0.000243823</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.032532927</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007505719</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">-1164.85026925864</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.85031048107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041222433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.85031051566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.85031059986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000084195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.85031065586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.85031065802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.85031065823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.85031065831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.85031065833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-1164.85031066</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.158938682391e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.126429002179e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.592448908758e+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=      345334 IEndB=      345334 NGot=   939524096 MDV=   939303315</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939303315 LenY=   939195290</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="328">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328</array>
                     <array dataType="xsd:string" dictRef="x:label" size="328">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="328">-14.075600 -14.067500 -14.026427 -9.960609 -9.936790 -9.918559 -9.915492 -9.915251 -9.913471 -9.913432 -9.912900 -9.912338 -9.912006 -9.911891 -9.911877 -9.911481 -9.910554 -9.908047 -9.907207 -9.906749 -9.906503 -9.906240 -9.906175 -9.906061 -9.905939 -9.905708 -9.905486 -9.904948 -9.904005 -0.989018 -0.860379 -0.810358 -0.807325 -0.774633 -0.763278 -0.736853 -0.723323 -0.702188 -0.692870 -0.678203 -0.674271 -0.673197 -0.641796 -0.629804 -0.624941 -0.612926 -0.578093 -0.564433 -0.553378 -0.530101 -0.525943 -0.523095 -0.521103 -0.515526 -0.484115 -0.467917 -0.464340 -0.463094 -0.432696 -0.429171 -0.418368 -0.414167 -0.406537 -0.401995 -0.398222 -0.396076 -0.392676 -0.391873 -0.386522 -0.384149 -0.380054 -0.367383 -0.364925 -0.362354 -0.357410 -0.345107 -0.343101 -0.332709 -0.325999 -0.322274 -0.319016 -0.314605 -0.313549 -0.311979 -0.297203 -0.293936 -0.293736 -0.292339 -0.284479 -0.254618 -0.231291 -0.228517 -0.227038 -0.220511 -0.219546 -0.201227 -0.199505 -0.171074 -0.098227 -0.055234 -0.047336 -0.044069 -0.042204 -0.030373 -0.027699 0.005915 0.014741 0.059927 0.076967 0.077691 0.082491 0.085755 0.092371 0.096674 0.105199 0.109589 0.119057 0.122211 0.126036 0.127742 0.129238 0.130789 0.133257 0.135375 0.137966 0.144023 0.148187 0.152253 0.163444 0.172672 0.176026 0.177560 0.180336 0.185703 0.192914 0.196894 0.207341 0.211804 0.217449 0.217527 0.218829 0.225100 0.226862 0.230819 0.238807 0.238977 0.245907 0.257041 0.257876 0.259982 0.261163 0.275352 0.279352 0.283271 0.286306 0.287842 0.292906 0.296205 0.298270 0.299281 0.304326 0.311689 0.316723 0.318772 0.320882 0.325304 0.331814 0.335781 0.339568 0.342227 0.342803 0.352541 0.355006 0.357717 0.359001 0.363038 0.369290 0.371326 0.372293 0.374711 0.380096 0.382508 0.387144 0.387953 0.389639 0.392487 0.398923 0.401157 0.403861 0.409009 0.411860 0.415468 0.416785 0.421378 0.424921 0.432410 0.436447 0.436819 0.440476 0.441128 0.444378 0.444480 0.453529 0.461640 0.467516 0.468417 0.472202 0.478027 0.486093 0.503335 0.517530 0.519713 0.522133 0.522543 0.524831 0.530501 0.541312 0.543020 0.553546 0.557055 0.573492 0.579191 0.591519 0.602720 0.605092 0.610885 0.612868 0.615845 0.621450 0.631749 0.640250 0.650504 0.650758 0.664935 0.669284 0.683890 0.693079 0.706739 0.715213 0.728441 0.730109 0.751368 0.769267 0.778372 0.789965 0.794514 0.817560 0.825327 0.836437 0.841677 0.880460 0.918881 0.922785 0.924954 0.927993 0.934134 0.940086 0.957006 0.957803 0.962099 0.965303 0.979095 0.992608 1.000643 1.005088 1.013334 1.024599 1.035649 1.063178 1.087530 1.096987 1.098229 1.121690 1.133426 1.136357 1.150231 1.153216 1.167075 1.181224 1.185473 1.194749 1.197610 1.201753 1.218048 1.232738 1.256124 1.263565 1.285253 1.334191 1.353763 1.376218 1.414374 1.421411 1.441524 1.461862 1.466326 1.468218 1.515405 1.546457 22.264971 22.274252 22.448070 22.453565 22.528439 22.532711 22.574536 22.577358 22.590025 22.598566 22.617352 22.619781 22.644524 22.646989 22.666816 22.670086 22.707187 22.707885 22.730534 22.736026 22.740276 22.746446 22.784904 22.791771 22.815479 22.820091 31.388393 31.521753 31.578013</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="328">22.047020 22.043569 22.045475 15.956329 15.955318 15.953071 15.954958 15.952997 15.954557 15.953271 15.953321 15.952520 15.952549 15.952032 15.955657 15.952133 15.955616 15.953232 15.954542 15.956050 15.954598 15.955795 15.955483 15.955878 15.954102 15.955660 15.956358 15.954624 15.953184 2.087978 1.976781 1.470107 1.480455 1.546685 1.541291 1.569383 1.531489 1.615086 1.622015 1.628045 1.656332 1.680131 1.765736 1.553975 1.566012 1.738689 1.508698 1.546494 1.476325 1.506949 1.506765 1.480902 1.487750 1.574047 1.439678 1.326130 1.161842 1.280996 1.360209 1.387895 1.391187 1.389808 1.129672 0.906908 1.141317 1.325136 1.310153 1.293107 1.344083 1.312986 1.436722 1.360983 1.389212 1.355559 1.371228 1.718947 1.085356 1.556946 1.000470 0.985814 1.721104 1.457644 1.033423 1.451016 1.479161 1.453847 1.444662 1.478865 1.208251 1.168744 1.162097 1.247714 1.200020 1.164572 1.167202 1.965783 1.303022 1.531852 1.769831 1.473825 1.358015 1.342610 1.641768 1.471041 1.482711 1.607547 1.685970 1.424685 1.165311 1.618084 1.632182 1.114402 1.249831 1.177483 1.240155 1.174654 1.186132 1.240220 1.084150 1.325936 1.192060 1.260804 1.203822 1.848599 1.859571 2.005873 1.253041 1.367461 1.463121 1.400191 1.422325 1.511202 1.228424 1.012397 1.395125 1.319079 1.316216 1.290111 1.328084 1.672650 1.698890 1.508551 1.167731 1.214937 1.564842 1.280440 1.667052 1.178192 1.709917 1.175182 1.542759 1.525258 1.599899 1.303968 1.511351 1.299737 1.649643 1.164262 1.804207 1.143580 1.597062 1.971925 1.748484 1.371652 1.851686 1.366107 1.693834 1.384454 1.570325 1.481917 1.358748 1.700122 1.899515 1.921543 1.728333 1.893112 1.852557 1.502006 1.825075 1.528417 1.497007 1.719803 1.757350 1.525965 1.893231 2.286534 1.378177 2.028695 1.362246 2.409509 2.372132 1.892493 2.078464 2.513535 2.265759 2.158605 2.285680 1.551700 1.618542 2.479121 1.522917 2.229538 2.679817 2.455047 1.508413 2.317502 1.464560 1.419089 2.057150 1.626830 1.562954 1.822812 2.024228 1.573619 2.039254 1.988534 2.233311 1.565528 2.162675 1.592290 2.213033 2.465420 2.260445 2.234802 2.080333 3.150850 1.894164 3.324991 2.607854 2.605508 2.975002 2.727201 2.931261 2.826648 2.009124 2.351120 2.285744 2.319957 2.376687 2.524260 2.530586 2.446015 2.319375 2.481935 2.412885 2.578912 2.518797 2.373286 2.525059 2.303307 2.507511 2.935082 2.943348 2.999159 3.001039 2.832966 2.855804 2.844679 2.792515 2.913175 2.871533 2.884786 2.904710 2.832916 2.970405 2.911168 2.889364 2.950782 2.657571 3.002525 2.599845 2.600472 2.917369 2.654259 2.644271 2.668109 2.656874 2.799504 2.849553 2.967484 2.801715 2.790305 2.710623 2.751446 3.116123 3.025140 2.770227 2.753957 3.191143 3.330009 2.888835 2.959810 2.896879 3.079394 2.897603 2.891254 2.889172 3.658330 4.154860 57.411981 57.412112 57.407518 57.407593 57.412570 57.412699 57.407726 57.407370 57.401286 57.402843 57.409552 57.409561 57.414068 57.413809 57.396300 57.396619 57.391047 57.390098 57.394114 57.394545 57.402132 57.402419 57.385013 57.385787 57.381921 57.382529 80.105694 80.054493 80.050006</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.158938682391D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11935.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-19T11:17:27.000+01:00</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="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">N N N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.427511 -0.208851 0.041211 -0.701631 0.359642 0.180085 -0.703237 0.292181 0.186876 0.319777 0.299411 0.180695 0.183066 -0.609834 -0.390108 -0.601651 -0.435463 -0.389718 -0.409749 -0.436876 0.503991 -0.408671 -0.470684 0.335348 -0.419332 -0.239316 -0.239488 -0.239549 -0.240357 0.247345 0.247034 0.244659 0.244414 0.291179 0.243794 0.260723 0.248008 0.244858 0.243121 0.247035 0.243430 0.228978 0.244941 0.228631 0.228826 0.227824 0.228474 0.296467</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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                        id="a19"
                        x3="7.54231413"
                        y3="0.02113264"
                        z3="-0.15125398"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-6.80195302"
                        y3="2.4394385"
                        z3="-0.7157591"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.39795596"
                        y3="-1.53943568"
                        z3="0.54176115"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-7.546851"
                        y3="-0.13906401"
                        z3="0.27223763"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.5568315"
                        y3="-2.32239662"
                        z3="0.81016163"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.33189579"
                        y3="-1.56785854"
                        z3="0.66688791"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.45845123"
                        y3="-2.37388256"
                        z3="0.99845978"/>
                  <atom elementType="C"
                        id="a26"
                        x3="8.05414935"
                        y3="2.27124364"
                        z3="-1.0061244"/>
                  <atom elementType="C"
                        id="a27"
                        x3="8.48290776"
                        y3="1.0032255"
                        z3="-0.53954285"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-8.16783889"
                        y3="2.09493195"
                        z3="-0.55071519"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-8.5346791"
                        y3="0.81595011"
                        z3="-0.06074036"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.83536989"
                        y3="2.48915192"
                        z3="-0.04895905"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.79905264"
                        y3="1.86671833"
                        z3="-1.71137086"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.95300179"
                        y3="1.80695647"
                        z3="-1.50149443"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.90942415"
                        y3="2.43088338"
                        z3="0.16046192"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.61914616"
                        y3="0.37232254"
                        z3="-0.15805908"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.72578197"
                        y3="-2.40915273"
                        z3="0.79749837"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.64832013"
                        y3="0.36968998"
                        z3="-0.07607928"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.34705145"
                        y3="3.56010914"
                        z3="-1.45353283"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.62591596"
                        y3="-2.51607376"
                        z3="1.11063847"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.88233784"
                        y3="-0.95668337"
                        z3="0.20855348"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.52610864"
                        y3="3.43025825"
                        z3="-1.09518596"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.83773489"
                        y3="-1.12573441"
                        z3="0.65020909"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.44252507"
                        y3="-3.34335842"
                        z3="1.19491125"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.26807359"
                        y3="-3.38538212"
                        z3="1.37144322"/>
                  <atom elementType="H"
                        id="a44"
                        x3="8.79756762"
                        y3="3.01966911"
                        z3="-1.30259176"/>
                  <atom elementType="H"
                        id="a45"
                        x3="9.55492929"
                        y3="0.78365997"
                        z3="-0.48005125"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-8.94753361"
                        y3="2.82218755"
                        z3="-0.80361592"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-9.59509752"
                        y3="0.56738734"
                        z3="0.06004033"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.06245517"
                        y3="-3.08259833"
                        z3="1.14918646"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a48" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">354.29829999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C26H19N3/c1-3-7-23-17(5-1)13-19-15-21(9-11-25(19)23)27-29-28-22-10-12-26-20(16-22)14-18-6-2-4-8-24(18)26/h1-12,15-16,27H,13-14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,28,27,29,17,20,19,22,23,25,15,18,4,7,14,16,8,11,5,10,21,24,9,13,6,12,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.2,29.2/rA:48NN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s5;;s4;s6s8;s7;s7;s10;s11s12;s5;s6;s10;s8;s12;s9;s11;s1s14;s13;s15s21;s2s16;s18s24;s17;s19s26;s20;s22s28;s4;s4;s7;s7;s14;s15;s16;s17;s18;s19;s20;s22;s23;s25;s26;s27;s28;s29;s1;/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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000276261</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Mar-2018</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">138</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C26H19N3)]</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="1.13756"
                        y3="-2.11932"
                        z3="0.78644"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.06794"
                        y3="-2.19463"
                        z3="0.86867"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.02939"
                        y3="-1.44636"
                        z3="0.5629"/>
                  <atom elementType="C"
                        id="a4"
                        x3="4.20933"
                        y3="1.67504"
                        z3="-0.70043"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.80548"
                        y3="0.30081"
                        z3="-0.17699"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.97501"
                        y3="-0.47864"
                        z3="0.09015"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.29758"
                        y3="1.60548"
                        z3="-0.46814"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.73327"
                        y3="1.60492"
                        z3="-0.70706"/>
                  <atom elementType="C"
                        id="a9"
                        x3="6.16472"
                        y3="0.32543"
                        z3="-0.23637"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.82615"
                        y3="0.24293"
                        z3="0.03039"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.81615"
                        y3="1.49362"
                        z3="-0.38618"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.9587"
                        y3="-0.56927"
                        z3="0.36488"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-6.18499"
                        y3="0.20325"
                        z3="0.10792"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.52101"
                        y3="-0.2117"
                        z3="0.0420"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.84384"
                        y3="-1.79497"
                        z3="0.58576"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.52209"
                        y3="-0.23918"
                        z3="0.17528"/>
                  <atom elementType="C"
                        id="a17"
                        x3="6.67172"
                        y3="2.57745"
                        z3="-1.09178"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.77054"
                        y3="-1.88306"
                        z3="0.85089"/>
                  <atom elementType="C"
                        id="a19"
                        x3="7.54231"
                        y3="0.02113"
                        z3="-0.15125"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-6.80195"
                        y3="2.43944"
                        z3="-0.71576"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.39796"
                        y3="-1.53944"
                        z3="0.54176"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-7.54685"
                        y3="-0.13906"
                        z3="0.27224"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.55683"
                        y3="-2.3224"
                        z3="0.81016"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.3319"
                        y3="-1.56786"
                        z3="0.66689"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.45845"
                        y3="-2.37388"
                        z3="0.99846"/>
                  <atom elementType="C"
                        id="a26"
                        x3="8.05415"
                        y3="2.27124"
                        z3="-1.00612"/>
                  <atom elementType="C"
                        id="a27"
                        x3="8.48291"
                        y3="1.00323"
                        z3="-0.53954"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-8.16784"
                        y3="2.09493"
                        z3="-0.55072"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-8.53468"
                        y3="0.81595"
                        z3="-0.06074"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.83537"
                        y3="2.48915"
                        z3="-0.04896"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.79905"
                        y3="1.86672"
                        z3="-1.71137"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.9530"
                        y3="1.80696"
                        z3="-1.50149"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.90942"
                        y3="2.43088"
                        z3="0.16046"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.61915"
                        y3="0.37232"
                        z3="-0.15806"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.72578"
                        y3="-2.40915"
                        z3="0.7975"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.64832"
                        y3="0.36969"
                        z3="-0.07608"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.34705"
                        y3="3.56011"
                        z3="-1.45353"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.62592"
                        y3="-2.51607"
                        z3="1.11064"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.88234"
                        y3="-0.95668"
                        z3="0.20855"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.52611"
                        y3="3.43026"
                        z3="-1.09519"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.83774"
                        y3="-1.12573"
                        z3="0.65021"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.44253"
                        y3="-3.34336"
                        z3="1.19491"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.26807"
                        y3="-3.38538"
                        z3="1.37144"/>
                  <atom elementType="H"
                        id="a44"
                        x3="8.79757"
                        y3="3.01967"
                        z3="-1.30259"/>
                  <atom elementType="H"
                        id="a45"
                        x3="9.55493"
                        y3="0.78366"
                        z3="-0.48005"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-8.94753"
                        y3="2.82219"
                        z3="-0.80362"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-9.5951"
                        y3="0.56739"
                        z3="0.06004"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.06245"
                        y3="-3.0826"
                        z3="1.14919"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a48" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
               </bondArray>
               <formula concise="C26H19N3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">354.29829999999976</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/C26H19N3/c1-3-7-23-17(5-1)13-19-15-21(9-11-25(19)23)27-29-28-22-10-12-26-20(16-22)14-18-6-2-4-8-24(18)26/h1-12,15-16,27H,13-14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,28,27,29,17,20,19,22,23,25,15,18,4,7,14,16,8,11,5,10,21,24,9,13,6,12,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.2,29.2/rA:48NN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s5;;s4;s6s8;s7;s7;s10;s11s12;s5;s6;s10;s8;s12;s9;s11;s1s14;s13;s15s21;s2s16;s18s24;s17;s19s26;s20;s22s28;s4;s4;s7;s7;s14;s15;s16;s17;s18;s19;s20;s22;s23;s25;s26;s27;s28;s29;s1;/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-19450.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=000276261-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">000276261</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000168 0.000045 0.016709 0.007375</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.380232e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2210.1910732328</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">328</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">772</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">328</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">98</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">98</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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="1.137562"
                                 y3="-2.119321"
                                 z3="0.786435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.067943"
                                 y3="-2.194627"
                                 z3="0.868673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.029391"
                                 y3="-1.446363"
                                 z3="0.5629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.209334"
                                 y3="1.675041"
                                 z3="-0.700434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.805475"
                                 y3="0.300808"
                                 z3="-0.17699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.975009"
                                 y3="-0.478638"
                                 z3="0.090146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.297581"
                                 y3="1.605478"
                                 z3="-0.468136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.733272"
                                 y3="1.604917"
                                 z3="-0.707061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="6.164723"
                                 y3="0.325433"
                                 z3="-0.236373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.826152"
                                 y3="0.242932"
                                 z3="0.030391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.816147"
                                 y3="1.49362"
                                 z3="-0.386177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.958699"
                                 y3="-0.569271"
                                 z3="0.364878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.184994"
                                 y3="0.203254"
                                 z3="0.107919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.521011"
                                 y3="-0.211696"
                                 z3="0.042004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.843836"
                                 y3="-1.794966"
                                 z3="0.585759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.522088"
                                 y3="-0.239183"
                                 z3="0.175276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.671719"
                                 y3="2.577454"
                                 z3="-1.091781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.770541"
                                 y3="-1.883064"
                                 z3="0.850894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="7.542314"
                                 y3="0.021133"
                                 z3="-0.151254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.801953"
                                 y3="2.439439"
                                 z3="-0.715759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.397956"
                                 y3="-1.539436"
                                 z3="0.541761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-7.546851"
                                 y3="-0.139064"
                                 z3="0.272238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.556832"
                                 y3="-2.322397"
                                 z3="0.810162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.331896"
                                 y3="-1.567859"
                                 z3="0.666888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.458451"
                                 y3="-2.373883"
                                 z3="0.99846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="8.054149"
                                 y3="2.271244"
                                 z3="-1.006124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="8.482908"
                                 y3="1.003226"
                                 z3="-0.539543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-8.167839"
                                 y3="2.094932"
                                 z3="-0.550715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-8.534679"
                                 y3="0.81595"
                                 z3="-0.06074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.83537"
                                 y3="2.489152"
                                 z3="-0.048959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.799053"
                                 y3="1.866718"
                                 z3="-1.711371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.953002"
                                 y3="1.806956"
                                 z3="-1.501494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.909424"
                                 y3="2.430883"
                                 z3="0.160462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.619146"
                                 y3="0.372323"
                                 z3="-0.158059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.725782"
                                 y3="-2.409153"
                                 z3="0.797498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.64832"
                                 y3="0.36969"
                                 z3="-0.076079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.347051"
                                 y3="3.560109"
                                 z3="-1.453533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.625916"
                                 y3="-2.516074"
                                 z3="1.110638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.882338"
                                 y3="-0.956683"
                                 z3="0.208553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.526109"
                                 y3="3.430258"
                                 z3="-1.095186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.837735"
                                 y3="-1.125734"
                                 z3="0.650209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.442525"
                                 y3="-3.343358"
                                 z3="1.194911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.268074"
                                 y3="-3.385382"
                                 z3="1.371443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="8.797568"
                                 y3="3.019669"
                                 z3="-1.302592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="9.554929"
                                 y3="0.78366"
                                 z3="-0.480051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-8.947534"
                                 y3="2.822188"
                                 z3="-0.803616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-9.595098"
                                 y3="0.567387"
                                 z3="0.06004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.062455"
                                 y3="-3.082598"
                                 z3="1.149186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a48" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a29" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                        </bondArray>
                        <formula concise="C26H19N3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">354.29829999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H19N3/c1-3-7-23-17(5-1)13-19-15-21(9-11-25(19)23)27-29-28-22-10-12-26-20(16-22)14-18-6-2-4-8-24(18)26/h1-12,15-16,27H,13-14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,28,27,29,17,20,19,22,23,25,15,18,4,7,14,16,8,11,5,10,21,24,9,13,6,12,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.2,29.2/rA:48NN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s5;;s4;s6s8;s7;s7;s10;s11s12;s5;s6;s10;s8;s12;s9;s11;s1s14;s13;s15s21;s2s16;s18s24;s17;s19s26;s20;s22s28;s4;s4;s7;s7;s14;s15;s16;s17;s18;s19;s20;s22;s23;s25;s26;s27;s28;s29;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 2.208322 0.000000 1.365511 1.316050 0.000000 5.103307 6.729493 5.413498 0.000000 3.728669 5.574120 4.278579 1.524996 0.000000 4.231153 6.329928 5.118985 2.418596 1.430632 0.000000 6.707373 5.163179 5.347356 8.510370 8.212579 9.520302 0.000000 6.100904 7.948333 6.643147 1.525565 2.387064 2.356205 10.033698 0.000000 5.682896 7.738429 6.491929 2.420814 2.360124 1.472605 10.542867 1.429957 0.000000 5.548901 3.775199 4.189592 8.194759 7.634664 8.830893 1.525551 9.684081 9.994776 0.000000 7.923536 6.141926 6.559786 10.032046 9.697534 10.980243 1.524884 11.554412 12.038619 2.387013 0.000000 6.304345 4.246596 5.010647 9.498666 8.823911 9.937920 2.420852 10.963320 11.175532 1.433254 2.356867 0.000000 7.711975 5.701999 6.389029 10.529086 9.995007 11.180830 2.420826 12.028047 12.355119 2.360449 1.430113 1.471945 0.000000 2.471263 4.182821 2.881022 2.638451 1.400167 2.468943 7.074995 3.765608 3.693594 6.363435 8.520543 7.495210 8.716137 0.000000 3.725848 5.932023 4.885733 3.754708 2.460132 1.412642 9.810159 3.744554 2.629969 8.923573 11.197977 9.881336 11.218570 2.863203 0.000000 4.159504 2.533594 2.796618 7.052883 6.360325 7.501403 2.639911 8.504716 8.714868 1.397859 3.764128 2.466167 3.690145 5.044935 7.539615 0.000000 7.497619 9.301532 7.989615 2.651573 3.772972 3.689915 11.029924 1.405176 2.461781 10.812704 12.554655 12.136324 13.129020 5.127690 5.027261 9.698709 0.000000 5.913176 3.715726 4.769922 9.782887 8.909203 9.875571 3.759449 11.176910 11.208907 2.466770 3.745081 1.413388 2.627815 7.524261 9.618436 2.866068 12.433645 0.000000 6.817745 8.949099 7.745597 3.761086 3.747379 2.626614 11.949631 2.467778 1.413365 11.372080 13.441424 12.525586 13.730962 5.030412 3.335144 10.073062 2.859599 12.499467 0.000000 9.277649 7.540813 7.912144 11.037798 10.834276 12.159831 2.651167 12.562976 13.146616 3.773165 1.405351 3.690216 2.461627 9.722159 12.459877 5.127007 13.479625 5.026437 14.557639 0.000000 1.408803 3.542401 2.429223 3.893199 2.425739 2.823199 7.465962 4.750878 4.274548 6.494448 8.805225 7.422458 8.768821 1.424006 2.459585 5.102137 6.154859 7.183383 5.420338 10.102036 0.000000 8.922155 6.823293 7.635818 11.935031 11.369723 12.527787 3.761560 13.429898 13.728864 3.748068 2.468705 2.625298 1.413802 10.070756 12.504776 5.026696 14.539868 3.329306 15.095957 2.860016 10.046535 0.000000 2.427894 4.626910 3.699942 4.322866 2.813805 2.434974 8.874348 4.739478 3.861002 7.854770 10.190483 8.705515 10.088371 2.473469 1.408872 6.457254 6.109701 8.339054 4.722343 11.502519 1.424100 11.329081 0.000000 3.515045 1.425178 2.308052 7.427897 6.470809 7.410121 3.901572 8.775032 8.751741 2.432467 4.756217 2.826390 4.277342 5.077437 7.179783 1.429418 10.066857 2.465807 10.034654 6.160484 4.731592 5.421527 5.938600 0.000000 4.607938 2.400730 3.578891 8.836003 7.829449 8.691389 4.323235 10.160090 10.070581 2.814264 4.736405 2.430801 3.856000 6.429917 8.332673 2.472115 11.467571 1.408637 11.317013 6.106195 5.933159 4.715594 7.017998 1.424339 0.000000 8.386269 10.328186 9.034714 3.902756 4.756187 4.271389 12.381353 2.433085 2.819331 12.096692 13.905903 13.389637 14.431593 6.154606 5.419803 10.934109 1.418525 13.608066 2.460849 14.859891 6.993551 15.837771 6.680291 11.198554 12.575195 0.000000 8.090898 10.169960 8.926091 4.329048 4.743755 3.859765 12.794870 2.819679 2.434193 12.345681 14.308284 13.563463 14.703962 6.112156 4.726418 11.097950 2.462431 13.635171 1.414211 15.353200 6.682888 16.090898 6.094891 11.181500 12.504654 1.417534 0.000000 10.302349 8.415670 8.945124 12.385198 12.112754 13.407775 3.901959 13.910623 14.444801 4.755821 2.432921 4.270230 2.818496 10.950953 13.628153 6.152208 14.857256 5.415773 15.851471 1.418298 11.226672 2.460410 12.602884 6.996915 6.674473 16.229337 16.686501 0.000000 10.143262 8.104291 8.823090 12.788945 12.351449 13.572413 4.329241 14.304357 14.708633 4.744142 2.820561 3.858448 2.434104 11.103823 13.646227 6.109031 15.342766 4.720645 16.096883 2.463150 11.199704 1.413765 12.522473 6.684797 6.088106 16.679354 17.025351 1.417901 0.000000 5.405005 6.842683 5.549687 1.107721 2.192290 3.182123 8.191549 2.194767 3.184759 7.984405 9.708583 9.319917 10.278990 3.005061 4.446745 6.921804 3.023268 9.694726 4.454550 10.658318 4.317943 11.686130 4.895577 7.416667 8.828704 4.331483 4.903902 12.020158 12.482702 0.000000 5.404727 6.843888 5.550297 1.107729 2.192360 3.182614 8.195692 2.195081 3.185526 7.988377 9.713260 9.324327 10.283877 3.004583 4.447056 6.924672 3.023450 9.698660 4.455575 10.663047 4.317587 11.691339 4.895455 7.418960 8.831605 4.332073 4.904824 12.025211 12.487980 1.775488 0.000000 6.823790 5.473018 5.499139 8.202611 8.013536 9.352360 1.107771 9.720897 10.303582 2.192928 2.193951 3.184529 3.184942 6.954868 9.732154 3.007617 10.660498 4.451780 11.711302 3.022240 7.463772 4.455207 8.876537 4.326574 4.896301 12.026331 12.498928 4.330330 4.904042 7.951980 7.755126 0.000000 6.824095 5.474570 5.499968 8.199187 8.010665 9.348979 1.107743 9.716810 10.299458 2.193395 2.193825 3.184916 3.184856 6.953255 9.729247 3.009015 10.655993 4.452904 11.706680 3.022344 7.462698 4.455109 8.874726 4.328395 4.898101 12.021376 12.493923 4.330443 4.904072 7.747844 7.952525 1.775748 0.000000 2.707819 3.855367 2.558334 2.949630 2.187580 3.470959 6.051816 4.329749 4.546493 5.450094 7.522827 6.665441 7.810501 1.092915 3.955886 4.199389 5.591327 6.850756 5.933574 8.689011 2.179705 9.190330 3.457397 4.478345 5.887374 6.762720 6.903245 9.945182 10.163977 3.066678 3.065614 5.908623 5.907979 0.000000 4.597378 6.797484 5.839864 4.606957 3.461372 2.188811 10.871380 4.286783 2.956268 9.942910 12.241276 10.850367 12.213385 3.958553 1.095394 8.551216 5.415757 10.509634 3.179026 13.518245 3.449092 13.475607 2.170721 8.102531 9.186499 5.529960 4.586257 14.667555 14.645771 5.318227 5.318814 10.804619 10.801341 5.051154 0.000000 3.834090 2.793764 2.515407 6.033728 5.455163 6.679504 2.949485 7.510781 7.814812 2.184114 4.327836 3.469107 4.543453 4.211327 6.875453 1.094247 8.667694 3.960107 9.197548 5.590437 4.516507 5.930668 5.926750 2.184805 3.458092 9.930700 10.161592 6.760611 6.900820 5.879091 5.881254 3.067426 3.068723 3.268495 7.928587 0.000000 8.025718 9.669114 8.354028 2.947961 4.325762 4.536179 10.867372 2.180991 3.460903 10.802766 12.383578 12.172854 13.067470 5.576892 5.924120 9.785155 1.096305 12.591242 3.955874 13.217281 6.751438 14.481115 6.893005 10.301280 11.720597 2.185299 3.454694 14.616561 15.196584 3.070557 3.070236 10.448298 10.443917 5.847505 6.409774 8.717919 0.000000 6.782857 4.575696 5.724106 10.843319 9.926930 10.843070 4.609142 12.219564 12.202777 3.466727 4.284191 2.188922 2.951738 8.533730 10.507673 3.961424 13.491720 1.095370 13.469672 5.410721 8.103084 3.169082 9.189704 3.456384 2.175019 14.647296 14.634462 5.521127 4.575523 10.766285 10.770452 5.320758 5.321801 7.902111 11.356520 5.055413 13.669196 0.000000 6.868601 9.059569 7.934784 4.609033 4.283776 2.948747 12.464871 3.466789 2.189060 11.771132 13.928610 12.847831 14.115432 5.415401 3.174507 10.429190 3.955577 12.702997 1.095993 15.100212 5.525312 15.450969 4.575709 10.242762 11.456260 3.453183 2.182103 16.355336 16.514636 5.321470 5.322680 12.273436 12.268805 6.413130 2.665944 9.626719 5.051836 13.627853 0.000000 9.647289 8.080077 8.290840 10.885144 10.834121 12.204925 2.947770 12.400602 13.093308 4.326169 2.181125 4.537047 3.460835 9.818728 12.625537 5.577728 13.225353 5.924579 14.506332 1.096256 10.344873 3.956238 11.763889 6.758513 6.890713 14.626523 15.214132 2.185137 3.455291 10.456602 10.461038 3.069377 3.069600 8.750677 13.703642 5.847947 12.878801 6.405847 15.117815 0.000000 9.031153 6.857138 7.815412 12.441883 11.759406 12.841293 4.609003 13.909381 14.105344 4.283716 3.467265 2.946169 2.189027 10.416765 12.699381 5.409957 15.075556 3.165676 15.443560 3.955903 10.244622 1.095898 11.458348 5.523587 4.566977 16.335081 16.501860 3.453097 2.182044 12.240001 12.245271 5.321809 5.321748 9.608854 13.624898 6.408794 15.086120 2.652769 15.727185 5.052111 0.000000 2.641585 4.665869 4.006523 5.418917 3.910728 3.431564 9.336270 5.774984 4.787375 8.188483 10.564999 8.886230 10.317419 3.462035 2.175375 6.800895 7.121283 8.348968 5.471767 11.918084 2.184460 11.484129 1.097023 6.064251 6.971509 7.591797 6.877978 12.939195 12.740876 5.976597 5.976494 9.406921 9.405482 4.354483 2.498787 6.427974 7.944079 9.106488 5.136250 12.267847 11.509076 0.000000 4.621123 2.551715 3.860389 9.263487 8.125315 8.833986 5.417806 10.499881 10.263181 3.908265 5.778111 3.435385 4.794082 6.734478 8.303602 3.447590 11.849995 2.187541 11.436234 7.125535 6.016626 5.482223 6.929958 2.162456 1.094756 12.878004 12.688472 7.598436 6.887631 9.326661 9.329125 5.973547 5.975512 6.351743 9.064871 4.338143 12.193070 2.526487 11.470945 7.946823 5.148591 6.713052 0.000000 9.457745 11.368007 10.066812 4.818974 5.794841 5.365615 13.197696 3.427257 3.915048 12.994053 14.721729 14.314183 15.310091 7.186433 6.509883 11.871766 2.181566 14.586565 3.448545 15.621335 8.071066 16.721176 7.776034 12.197919 13.586583 1.095767 2.178829 17.007219 17.515860 5.145527 5.146023 12.809655 12.804485 7.736158 6.581668 10.846350 2.513940 15.636656 4.351159 15.330580 17.254886 8.683439 13.919585 0.000000 8.993517 11.114615 9.895450 5.423884 5.777648 4.784787 13.876871 3.915490 3.429701 13.401726 15.387749 14.601018 15.761591 7.123151 5.475369 12.137957 3.450335 14.632222 2.177194 16.442164 7.593625 17.143169 6.876729 12.171348 13.472347 2.177613 1.095891 17.771351 18.094496 5.983970 5.984920 13.585090 13.579853 7.952957 5.146703 11.218171 4.352794 15.616549 2.510086 16.308975 17.533626 7.563019 13.610230 2.499981 0.000000 11.342660 9.489623 9.981040 13.207186 13.014963 14.336369 4.818194 14.731501 15.327618 5.794539 3.427088 5.364530 3.914248 11.893151 14.609940 7.184468 15.623828 6.505695 16.738775 2.181223 12.229225 3.447954 13.617276 8.074748 7.770242 17.011813 17.527084 1.095803 2.178831 12.809491 12.814539 5.144228 5.144426 10.866154 15.660035 7.734506 15.326162 6.572257 17.278569 2.513575 4.351017 13.982905 8.690286 17.753214 18.617235 0.000000 11.087653 8.999721 9.788300 13.869663 13.405320 14.607638 5.424047 15.382582 15.764465 5.778139 3.916310 4.783421 3.429824 12.141145 14.640352 7.119783 16.430958 5.468685 17.147418 3.450812 12.186226 2.177020 13.486541 7.594843 6.869508 17.763326 18.093196 2.177954 1.095838 13.567702 13.573115 5.983993 5.984112 11.218061 15.624756 7.950402 16.291084 5.134773 17.544390 4.353076 2.510634 13.658751 7.574655 18.605392 19.158862 2.499874 0.000000 1.032052 2.325032 2.052590 5.996588 4.553058 4.817702 7.302313 6.872771 6.290277 6.017419 8.403230 6.571624 8.025371 3.405190 4.034140 4.677869 8.277799 5.962525 7.301566 9.788760 2.129290 9.140765 2.629593 3.748155 4.578601 9.066023 8.637644 10.718900 10.429170 6.337902 6.337782 7.489236 7.489702 3.735676 4.724810 4.557178 8.878438 6.712432 7.205214 10.248942 9.126427 2.394748 4.346787 10.152874 9.472301 11.784728 11.317777 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C26H19N3</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="-1.099295"
                                 y3="-2.268827"
                                 z3="0.005185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.108242"
                                 y3="-2.327716"
                                 z3="0.004248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.054771"
                                 y3="-1.53893"
                                 z3="0.006249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-4.245888"
                                 y3="1.74897"
                                 z3="0.005274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.815046"
                                 y3="0.286102"
                                 z3="0.003341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.969505"
                                 y3="-0.55883"
                                 z3="-0.001486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.264477"
                                 y3="1.758431"
                                 z3="0.004155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.768715"
                                 y3="1.657689"
                                 z3="0.001502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-6.175162"
                                 y3="0.286719"
                                 z3="-0.002932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.819606"
                                 y3="0.299188"
                                 z3="0.001709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.785695"
                                 y3="1.65282"
                                 z3="0.000705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.968415"
                                 y3="-0.557804"
                                 z3="-0.002766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.179955"
                                 y3="0.278134"
                                 z3="-0.003776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.520343"
                                 y3="-0.247005"
                                 z3="0.005965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.812537"
                                 y3="-1.962722"
                                 z3="-0.003705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.524551"
                                 y3="-0.226963"
                                 z3="0.004665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-6.726376"
                                 y3="2.685992"
                                 z3="0.0015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.805899"
                                 y3="-1.961818"
                                 z3="-0.004094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-7.547006"
                                 y3="-0.053312"
                                 z3="-0.007669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.753242"
                                 y3="2.672067"
                                 z3="0.001853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.37127"
                                 y3="-1.663185"
                                 z3="0.003661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="7.548935"
                                 y3="-0.075017"
                                 z3="-0.007542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.515007"
                                 y3="-2.511657"
                                 z3="-0.000885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.360294"
                                 y3="-1.646911"
                                 z3="0.003239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.502976"
                                 y3="-2.497206"
                                 z3="-0.000796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-8.103025"
                                 y3="2.343895"
                                 z3="-0.003184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-8.506999"
                                 y3="0.985151"
                                 z3="-0.007708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="8.126289"
                                 y3="2.316686"
                                 z3="-0.001738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="8.518324"
                                 y3="0.954067"
                                 z3="-0.006375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.861668"
                                 y3="2.291732"
                                 z3="-0.880633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.865418"
                                 y3="2.28838"
                                 z3="0.894848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.889698"
                                 y3="2.301032"
                                 z3="0.894257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.886163"
                                 y3="2.305809"
                                 z3="-0.881481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.629782"
                                 y3="0.386515"
                                 z3="0.010071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.682586"
                                 y3="-2.628219"
                                 z3="-0.007777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.638586"
                                 y3="0.415245"
                                 z3="0.008027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.420916"
                                 y3="3.738877"
                                 z3="0.004996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.673933"
                                 y3="-2.629905"
                                 z3="-0.007312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.867914"
                                 y3="-1.101265"
                                 z3="-0.011378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.457881"
                                 y3="3.727778"
                                 z3="0.00549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.859251"
                                 y3="-1.126057"
                                 z3="-0.010923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.380689"
                                 y3="-3.600425"
                                 z3="-0.002645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.332327"
                                 y3="-3.578579"
                                 z3="-0.001719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-8.861232"
                                 y3="3.134987"
                                 z3="-0.003288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-9.574894"
                                 y3="0.739047"
                                 z3="-0.011086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="8.891949"
                                 y3="3.100618"
                                 z3="-0.000853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="9.583925"
                                 y3="0.698437"
                                 z3="-0.008865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.005301"
                                 y3="-3.296588"
                                 z3="0.003027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a48" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a29" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                        </bondArray>
                        <formula concise="C26H19N3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">354.29829999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H19N3/c1-3-7-23-17(5-1)13-19-15-21(9-11-25(19)23)27-29-28-22-10-12-26-20(16-22)14-18-6-2-4-8-24(18)26/h1-12,15-16,27H,13-14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,28,27,29,17,20,19,22,23,25,15,18,4,7,14,16,8,11,5,10,21,24,9,13,6,12,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.2,29.2/rA:48NN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s5;;s4;s6s8;s7;s7;s10;s11s12;s5;s6;s10;s8;s12;s9;s11;s1s14;s13;s15s21;s2s16;s18s24;s17;s19s26;s20;s22s28;s4;s4;s7;s7;s14;s15;s16;s17;s18;s19;s20;s22;s23;s25;s26;s27;s28;s29;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4618897 0.0470012 0.0426831</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= 22578 NPrTT= 117069 LenC2= 15658 LenP2D= 48062.</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= 328 RedAO= T EigKep= 3.13D-04 NBF= 328</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328</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= 297 297 297 297 297 MxSgAt= 48 MxSgA2= 48.</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">-1164.45506796002</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.34876312175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.106304838271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.60067642749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.251913305745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.20744824908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.393228178417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.82476363251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.617315383434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.83024341829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005479785781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.84890430022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018660881928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.84990756250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001003262281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.85019517227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000287609769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.85025598319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060810921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.85031672804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060744851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.85032152644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004798398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.85031199034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009536097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.85032975570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017765363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.85033133508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001579380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.85033136726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.85033136843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.85033136853</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">-1164.85033136857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</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">-1164.85033137</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.158938491612e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.126428527823e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.592448631609e+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=      345874 IEndB=      345874 NGot=   402653184 MDV=   402431863</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402431863 LenY=   402323838</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=    48.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 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=111111111111111111111111111111111111111111111111</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= 402652372 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= 560000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 0 Test12= 2.25D-14 1.00D-09 XBig12= 3.56D+03 5.31D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 144 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 1 Test12= 2.25D-14 1.00D-09 XBig12= 7.14D+02 6.09D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 2.25D-14 1.00D-09 XBig12= 2.86D+00 1.85D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 2.25D-14 1.00D-09 XBig12= 1.69D-03 3.60D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 4 Test12= 2.25D-14 1.00D-09 XBig12= 3.73D-07 5.07D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">26 vectors produced by pass 5 Test12= 2.25D-14 1.00D-09 XBig12= 4.19D-11 6.96D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.25D-14 1.00D-09 XBig12= 6.70D-15 5.35D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 724 with 147 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 432.78 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">835.544 3.804 343.165 0.004 0.252 119.618</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1482.043 4.274 751.152 -0.118 0.762 187.873</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">PT7645.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-19T11:49:40.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="98">-14.07561 -14.06750 -14.02643 -9.96061 -9.93678 -9.91856 -9.91549 -9.91525 -9.91347 -9.91344 -9.91291 -9.91233 -9.91201 -9.91189 -9.91188 -9.91147 -9.91056 -9.90805 -9.90721 -9.90675 -9.90651 -9.90624 -9.90618 -9.90607 -9.90595 -9.90572 -9.90549 -9.90495 -9.90400 -0.98902 -0.86038 -0.81036 -0.80733 -0.77463 -0.76328 -0.73686 -0.72332 -0.70219 -0.69287 -0.67820 -0.67427 -0.67320 -0.64180 -0.62981 -0.62494 -0.61293 -0.57809 -0.56444 -0.55338 -0.53010 -0.52594 -0.52309 -0.52110 -0.51553 -0.48412 -0.46792 -0.46434 -0.46310 -0.43270 -0.42917 -0.41837 -0.41417 -0.40654 -0.40200 -0.39823 -0.39608 -0.39268 -0.39187 -0.38652 -0.38415 -0.38005 -0.36738 -0.36492 -0.36236 -0.35741 -0.34511 -0.34310 -0.33271 -0.32600 -0.32228 -0.31902 -0.31461 -0.31355 -0.31198 -0.29720 -0.29394 -0.29374 -0.29234 -0.28448 -0.25462 -0.23129 -0.22852 -0.22704 -0.22051 -0.21954 -0.20123 -0.19951 -0.17107</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="230">-0.09823 -0.05523 -0.04734 -0.04407 -0.04220 -0.03038 -0.02770 0.00591 0.01474 0.05992 0.07696 0.07769 0.08249 0.08574 0.09237 0.09668 0.10520 0.10959 0.11905 0.12220 0.12603 0.12774 0.12923 0.13078 0.13326 0.13537 0.13796 0.14402 0.14819 0.15225 0.16344 0.17266 0.17602 0.17756 0.18033 0.18570 0.19290 0.19689 0.20734 0.21181 0.21745 0.21752 0.21883 0.22510 0.22685 0.23081 0.23880 0.23899 0.24590 0.25704 0.25788 0.25998 0.26116 0.27534 0.27930 0.28321 0.28628 0.28780 0.29289 0.29620 0.29826 0.29928 0.30432 0.31169 0.31672 0.31876 0.32088 0.32530 0.33181 0.33577 0.33958 0.34223 0.34281 0.35256 0.35499 0.35769 0.35901 0.36304 0.36928 0.37133 0.37230 0.37473 0.38010 0.38249 0.38714 0.38796 0.38963 0.39247 0.39894 0.40114 0.40388 0.40900 0.41186 0.41545 0.41676 0.42137 0.42492 0.43241 0.43644 0.43680 0.44047 0.44112 0.44437 0.44448 0.45354 0.46164 0.46752 0.46841 0.47215 0.47797 0.48610 0.50334 0.51754 0.51970 0.52213 0.52254 0.52483 0.53050 0.54131 0.54300 0.55355 0.55705 0.57349 0.57919 0.59151 0.60272 0.60509 0.61088 0.61287 0.61585 0.62145 0.63175 0.64024 0.65051 0.65076 0.66494 0.66931 0.68389 0.69308 0.70674 0.71522 0.72845 0.73012 0.75137 0.76927 0.77838 0.78997 0.79452 0.81755 0.82531 0.83645 0.84167 0.88043 0.91888 0.92278 0.92495 0.92800 0.93412 0.94008 0.95700 0.95779 0.96206 0.96530 0.97909 0.99258 1.00058 1.00506 1.01333 1.02456 1.03564 1.06322 1.08749 1.09699 1.09823 1.12165 1.13342 1.13637 1.15023 1.15320 1.16705 1.18121 1.18545 1.19474 1.19760 1.20173 1.21805 1.23272 1.25610 1.26359 1.28525 1.33418 1.35375 1.37619 1.41438 1.42142 1.44152 1.46186 1.46634 1.46822 1.51538 1.54647 22.26497 22.27425 22.44806 22.45356 22.52844 22.53271 22.57453 22.57735 22.59002 22.59857 22.61735 22.61978 22.64452 22.64699 22.66681 22.67008 22.70718 22.70788 22.73053 22.73602 22.74028 22.74645 22.78490 22.79177 22.81548 22.82009 31.38839 31.52175 31.57801</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="48">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="48">N N N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">-0.410155 -0.168141 -0.015293 -0.696454 0.343501 0.176641 -0.694530 0.272062 0.189177 0.323845 0.277895 0.181288 0.182252 -0.607266 -0.377938 -0.520632 -0.420781 -0.382033 -0.396235 -0.420258 0.514956 -0.394304 -0.455448 0.165260 -0.373246 -0.238256 -0.233038 -0.236292 -0.233523 0.246610 0.246580 0.246026 0.246059 0.276137 0.239647 0.270687 0.240724 0.240108 0.236916 0.241193 0.238852 0.224166 0.246248 0.225229 0.225174 0.225541 0.225923 0.305128</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">N N N C C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.105027 -0.168141 -0.015293 -0.203265 0.343501 0.176641 -0.202445 0.272062 0.189177 0.323845 0.277895 0.181288 0.182252 -0.331129 -0.138291 -0.249944 -0.180057 -0.141925 -0.159319 -0.179065 0.514956 -0.155453 -0.231281 0.165260 -0.126997 -0.013027 -0.007864 -0.010752 -0.007600</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.35176546e-01 3.22293932e-01 -1.01651847e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">8.35544102e+02 3.80397839e+00 3.43164975e+02 3.82626584e-03 2.52421973e-01 1.19618482e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0014 -0.0006 0.0008 1.4937 3.2779 4.2561 19.6172 23.0696 25.6254</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="138">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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</module>
