<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000292108</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Apr-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="-0.19954"
                        y3="-0.93352"
                        z3="1.23845"/>
                  <atom elementType="N"
                        id="a2"
                        x3="4.33868"
                        y3="3.2141"
                        z3="-0.89787"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-7.47919"
                        y3="1.6844"
                        z3="-2.24682"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.7917"
                        y3="-0.0352"
                        z3="0.72083"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.7497"
                        y3="-0.81202"
                        z3="-0.06622"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.05554"
                        y3="-2.22826"
                        z3="0.6834"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.27342"
                        y3="-2.19335"
                        z3="-0.07287"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.58415"
                        y3="-0.53505"
                        z3="1.5717"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.9645"
                        y3="1.32049"
                        z3="0.9440"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.85349"
                        y3="-0.21391"
                        z3="-0.6324"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.40384"
                        y3="-0.14512"
                        z3="0.33089"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.09585"
                        y3="1.9524"
                        z3="0.3258"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.02502"
                        y3="1.19949"
                        z3="-0.44759"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.83401"
                        y3="0.24778"
                        z3="0.71553"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.66584"
                        y3="-3.41022"
                        z3="0.8560"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.75784"
                        y3="-3.36792"
                        z3="-0.63811"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.05009"
                        y3="2.14127"
                        z3="1.79322"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.86044"
                        y3="-0.98062"
                        z3="-1.42259"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.64937"
                        y3="0.63493"
                        z3="-0.5242"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.33366"
                        y3="3.36179"
                        z3="0.45703"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.15373"
                        y3="-4.57399"
                        z3="0.27152"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.03861"
                        y3="-4.55642"
                        z3="-0.46341"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.13457"
                        y3="1.90833"
                        z3="-1.03218"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.08606"
                        y3="1.02722"
                        z3="-0.14125"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.42521"
                        y3="3.9402"
                        z3="-0.14571"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-6.8612"
                        y3="1.39316"
                        z3="-1.31487"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.53548"
                        y3="0.31718"
                        z3="2.29706"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.06681"
                        y3="-1.38009"
                        z3="2.1137"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.41629"
                        y3="-0.98697"
                        z3="-0.39103"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.90371"
                        y3="0.69002"
                        z3="-0.20101"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.81447"
                        y3="1.09136"
                        z3="1.43353"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.32723"
                        y3="-0.59162"
                        z3="1.24472"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.58733"
                        y3="-3.43445"
                        z3="1.42822"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.68889"
                        y3="-3.35767"
                        z3="-1.21072"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.56916"
                        y3="1.5277"
                        z3="2.46821"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.61322"
                        y3="2.82778"
                        z3="2.44342"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.62815"
                        y3="2.74614"
                        z3="1.17476"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.8648"
                        y3="-0.8970"
                        z3="-0.98075"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.63248"
                        y3="-2.05871"
                        z3="-1.47776"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.91664"
                        y3="-0.6189"
                        z3="-2.46012"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.66902"
                        y3="-0.20638"
                        z3="-1.24664"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.15925"
                        y3="1.47479"
                        z3="-1.05741"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.64102"
                        y3="3.96843"
                        z3="1.03655"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.69504"
                        y3="-5.51221"
                        z3="0.39193"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.41155"
                        y3="-5.47867"
                        z3="-0.90409"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.87382"
                        y3="1.36229"
                        z3="-1.63363"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.58864"
                        y3="0.18561"
                        z3="0.39134"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.07644"
                        y3="1.8775"
                        z3="0.58076"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.64251"
                        y3="5.0107"
                        z3="-0.07092"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
               </bondArray>
               <formula concise="C23H23N3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">318.2661999999998</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/C23H23N3/c1-16-20-15-25-13-11-18(20)17(2)23-22(16)19-9-5-6-10-21(19)26(23)14-8-4-3-7-12-24/h5-6,9-11,13,15H,3-4,7-8,14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,19,14,22,21,24,11,16,15,20,26,25,8,23,10,9,12,7,13,6,5,4,3,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.2,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.2/rA:49NN2N1C3C3C3C3CC3C3CC3C3CC3C3CCCC3C3C3C3CC3C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s5s6;s1;s4;s5;s8;s9;s10s12;s11;s6;s7;s9;s10;s14;s12;s15;s16s21;s2s13;s19;s2s20;s3s24;s8;s8;s11;s11;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;s22;s23;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11663.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=000292108.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">000292108</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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 1 1 1 1 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="49">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 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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 1 1 1 1 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="49">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 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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 1 2 2 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 11 12 12 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 23 24 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">4 6 8 23 25 26 5 9 7 10 7 15 16 11 27 28 12 17 13 18 14 29 30 13 20 23 19 31 32 21 33 22 34 35 36 37 38 39 40 24 41 42 25 43 22 44 45 46 26 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.4344 1.4316 1.4788 1.3284 1.3883 1.1555 1.4631 1.3848 1.4611 1.3772 1.434 1.3954 1.3906 1.5374 1.1202 1.1139 1.4358 1.4936 1.4357 1.492 1.5322 1.1091 1.1093 1.4242 1.4353 1.4406 1.5335 1.1079 1.1081 1.3994 1.085 1.4001 1.0931 1.1025 1.1005 1.0993 1.1004 1.1033 1.1002 1.5377 1.1091 1.109 1.3745 1.0879 1.4007 1.0899 1.088 1.0984 1.4533 1.1156 1.1155 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="91">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 A90 A91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">4 4 6 23 1 1 5 4 4 7 1 1 7 5 5 6 1 1 1 11 11 27 4 4 12 5 5 13 8 8 8 14 14 29 9 9 13 10 10 12 11 11 11 19 19 31 6 6 21 7 7 22 9 9 9 35 35 36 10 10 10 38 38 39 14 14 14 24 24 41 12 12 25 15 15 22 16 16 21 2 2 13 19 19 19 26 26 47 2 2 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">6 8 8 25 5 9 9 7 10 10 7 15 15 6 16 16 11 27 28 27 28 28 12 17 17 13 18 18 14 29 30 29 30 30 13 20 20 12 23 23 19 31 32 31 32 32 21 33 33 22 34 34 35 36 37 36 37 37 38 39 40 39 40 40 24 41 42 41 42 42 25 43 43 22 44 44 21 45 45 13 46 46 26 47 48 47 48 48 20 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="91">107.6598 124.0275 119.8593 117.8897 108.3057 129.8817 121.6538 106.915 121.0206 132.064 109.4981 128.7547 121.6609 107.3045 133.3778 119.3177 112.685 108.0726 108.1153 110.6606 110.738 106.3143 117.375 123.5875 119.0356 118.0599 122.3745 119.5655 111.1054 109.8049 109.7286 110.3391 110.374 105.3321 121.0133 121.5571 117.4293 120.8225 121.6136 117.5639 110.9821 109.9663 109.9435 109.9413 109.9168 105.9699 117.6183 121.5481 120.8319 119.1645 120.1138 120.7217 112.7134 111.4342 111.1136 105.8337 107.7059 107.7495 111.3624 112.9027 111.4047 106.4344 107.8801 106.5385 111.0905 110.152 110.1764 109.826 109.8428 105.6109 120.3101 119.3901 120.2997 121.347 119.211 119.442 120.8887 119.5311 119.5802 124.1223 116.1428 119.7348 111.1889 110.3247 110.3397 109.585 109.5934 105.6592 122.684 114.6943 122.6217</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A92 A93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.1031</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9926</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="130">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="130">6 6 8 8 4 4 8 8 4 4 4 6 6 6 25 25 23 23 1 1 9 9 1 1 5 5 4 4 10 10 4 4 7 7 1 1 15 15 1 1 7 7 5 5 6 6 1 1 1 27 27 27 28 28 28 4 4 17 17 4 4 4 12 12 12 5 5 18 18 5 5 5 13 13 13 8 8 8 29 29 29 30 30 30 9 9 20 20 9 9 13 13 10 10 12 12 11 11 11 31 31 31 32 32 32 6 6 33 33 7 7 34 34 14 14 14 41 41 41 42 42 42 12 12 43 43 15 15 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="130">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="130">4 4 4 4 6 6 6 6 8 8 8 8 8 8 23 23 25 25 5 5 5 5 9 9 9 9 7 7 7 7 10 10 10 10 7 7 7 7 15 15 15 15 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 17 17 17 17 17 17 13 13 13 13 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 13 13 13 13 20 20 20 20 23 23 23 23 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="130">5 9 5 9 7 15 7 15 11 27 28 11 27 28 13 46 20 49 7 10 7 10 12 17 12 17 6 16 6 16 13 18 13 18 5 16 5 16 21 33 21 33 22 34 22 34 14 29 30 14 29 30 14 29 30 13 20 13 20 35 36 37 35 36 37 12 23 12 23 38 39 40 38 39 40 19 31 32 19 31 32 19 31 32 10 23 10 23 25 43 25 43 2 46 2 46 24 41 42 24 41 42 24 41 42 22 44 22 44 21 45 21 45 26 47 48 26 47 48 26 47 48 2 49 2 49 16 45 16 45</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="130">-5.3641 179.2457 -153.0802 31.5296 5.7491 -177.6359 155.0576 -28.3275 67.1069 -55.4859 -170.1721 -76.9593 160.4479 45.7616 0.053 179.9378 0.0737 -179.8881 3.0133 -176.8065 178.8586 -0.9613 177.3565 -2.1334 2.4992 -176.9906 0.4881 -179.5892 -179.7199 0.2028 -1.0662 179.0312 179.1659 -0.7366 -3.8474 176.217 179.2537 -0.6819 -175.7535 3.7765 0.4971 -179.9729 -179.4442 0.5492 0.4712 -179.5354 179.4544 57.1114 -58.2107 -59.4167 178.2403 62.9182 58.2151 -64.128 -179.45 -2.0881 177.7008 177.4258 -2.7852 18.2316 137.0537 -102.7697 -161.2502 -42.4281 77.7485 1.4569 -178.5293 -178.6377 1.376 -120.9408 -1.269 118.567 59.1581 178.8299 -61.3342 -179.949 58.1828 -58.1272 -57.9161 -179.7843 63.9057 58.0909 -63.7773 179.9127 0.1265 -179.8867 -179.6709 0.3159 179.9957 -0.1095 -0.208 179.6867 179.734 -0.1469 -0.2527 179.8664 179.8938 57.9723 -58.1469 -58.2235 179.8551 63.7358 58.0564 -63.865 -179.9843 -0.124 179.8631 -179.6575 0.3296 -0.1115 179.927 179.8951 -0.0664 -179.9379 -58.1371 58.2404 -57.8268 63.9739 -179.6485 57.9088 179.7095 -63.913 0.008 179.9668 -179.8858 0.073 -0.0686 179.8929 179.9443 -0.0942</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="130">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">285</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">294</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">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 20503 NPrTT= 104811 LenC2= 17169 LenP2D= 52974.</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= 306 RedAO= T EigKep= 9.95D-05 NBF= 306</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 28 out of a maximum of 285</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="141">0.00067 0.00169 0.00267 0.00277 0.00321 0.00335 0.00842 0.01085 0.01249 0.01381 0.01481 0.01554 0.01674 0.01681 0.01718 0.01769 0.01804 0.01906 0.02002 0.02030 0.02068 0.02079 0.02088 0.02090 0.02126 0.02137 0.02190 0.02201 0.02299 0.02849 0.03054 0.03528 0.03559 0.03572 0.04544 0.04750 0.04804 0.04813 0.04880 0.05349 0.05862 0.06533 0.06867 0.07025 0.07354 0.07524 0.07750 0.08140 0.08236 0.08273 0.09611 0.12067 0.12163 0.12230 0.13322 0.15096 0.15276 0.15550 0.15896 0.15971 0.15998 0.16008 0.16013 0.16019 0.16020 0.16070 0.16123 0.16178 0.16311 0.16609 0.21652 0.21844 0.21974 0.22008 0.22186 0.22487 0.22694 0.23129 0.23389 0.23789 0.24480 0.24605 0.24824 0.24975 0.25017 0.25262 0.26356 0.28731 0.28789 0.29131 0.29305 0.29429 0.31311 0.31862 0.32027 0.32041 0.32403 0.32655 0.32698 0.32704 0.32739 0.32806 0.32833 0.33133 0.33254 0.33341 0.33418 0.33662 0.33844 0.33950 0.34035 0.34085 0.34254 0.34496 0.34665 0.34868 0.35067 0.35244 0.35448 0.36780 0.37174 0.37440 0.37952 0.38524 0.39345 0.39520 0.40478 0.41789 0.42367 0.43588 0.44316 0.45264 0.46070 0.46548 0.47080 0.48476 0.49128 0.57137 0.57911 0.74492 1.24638</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.97241725D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00054173 0.00000034</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000032 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="275">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 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 A90 A91 A92 A93 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</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">0.000037 0.000008 0.005121 0.000542</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.093312e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 1 2 2 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 11 12 12 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 23 24 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">4 6 8 23 25 26 5 9 7 10 7 15 16 11 27 28 12 17 13 18 14 29 30 13 20 23 19 31 32 21 33 22 34 35 36 37 38 39 40 24 41 42 25 43 22 44 45 46 26 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.4188 1.4111 1.4715 1.3467 1.3851 1.1934 1.46 1.409 1.4647 1.4054 1.434 1.411 1.4172 1.5485 1.101 1.1079 1.441 1.5222 1.4403 1.5177 1.5446 1.1073 1.1077 1.4607 1.4395 1.441 1.5446 1.1103 1.1103 1.4124 1.0946 1.4124 1.092 1.1081 1.1028 1.1001 1.0987 1.1066 1.106 1.5548 1.1064 1.1064 1.3927 1.0931 1.4189 1.0957 1.0951 1.0946 1.4732 1.1075 1.1075 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="91">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 A90 A91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">4 4 6 23 1 1 5 4 4 7 1 1 7 5 5 6 1 1 1 11 11 27 4 4 12 5 5 13 8 8 8 14 14 29 9 9 13 10 10 12 11 11 11 19 19 31 6 6 21 7 7 22 9 9 9 35 35 36 10 10 10 38 38 39 14 14 14 24 24 41 12 12 25 15 15 22 16 16 21 2 2 13 19 19 19 26 26 47 2 2 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">6 8 8 25 5 9 9 7 10 10 7 15 15 6 16 16 11 27 28 27 28 28 12 17 17 13 18 18 14 29 30 29 30 30 13 20 20 12 23 23 19 31 32 31 32 32 21 33 33 22 34 34 35 36 37 36 37 37 38 39 40 39 40 40 24 41 42 41 42 42 25 43 43 22 44 44 21 45 45 13 46 46 26 47 48 47 48 48 20 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="91">109.0825 129.5528 121.128 116.5418 107.6388 130.1466 122.2084 107.1929 121.6264 131.1806 109.509 128.2911 122.1944 106.5538 134.6837 118.7585 113.7044 109.2988 107.6409 110.5705 109.0903 106.2247 116.3124 124.2434 119.4267 117.4862 119.756 122.7567 112.0462 109.0897 109.5629 109.8513 109.905 106.2127 121.7817 121.925 116.2921 120.3888 122.3945 117.2164 112.3092 109.6178 109.4704 109.4502 109.3958 106.4234 117.848 121.9358 120.215 119.4736 121.2213 119.3048 112.584 110.6227 112.0959 106.9751 108.0786 106.1453 113.2959 110.8594 110.5622 107.4154 107.2396 107.1971 111.6633 109.8792 109.9539 109.2188 109.2497 106.7474 120.8669 120.624 118.4983 120.9836 119.3856 119.6305 120.7417 119.6647 119.5935 125.5078 114.6128 119.8781 112.8864 109.9308 109.9697 108.5406 108.5379 106.7747 123.5718 115.3741 121.0533</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">40</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.1258</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="129">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="129">6 6 8 8 4 4 8 8 4 4 4 6 6 6 25 25 23 23 1 1 9 9 1 1 5 5 4 4 10 10 4 4 7 7 1 1 15 15 1 1 7 7 5 5 6 6 1 1 1 27 27 27 28 28 28 4 4 17 17 4 4 4 12 12 12 5 5 18 18 5 5 5 13 13 13 8 8 8 29 29 29 30 30 30 9 9 20 20 9 9 13 13 10 10 12 12 11 11 11 31 31 31 32 32 32 6 6 33 33 7 7 34 34 14 14 14 41 41 41 42 42 42 12 12 43 43 15 15 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="129">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="129">4 4 4 4 6 6 6 6 8 8 8 8 8 8 23 23 25 25 5 5 5 5 9 9 9 9 7 7 7 7 10 10 10 10 7 7 7 7 15 15 15 15 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 17 17 17 17 17 17 13 13 13 13 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 13 13 13 13 20 20 20 20 23 23 23 23 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="129">5 9 5 9 7 15 7 15 11 27 28 11 27 28 13 46 20 49 7 10 7 10 12 17 12 17 6 16 6 16 13 18 13 18 5 16 5 16 21 33 21 33 22 34 22 34 14 29 30 14 29 30 14 29 30 13 20 13 20 35 36 37 35 36 37 12 23 12 23 38 39 40 38 39 40 19 31 32 19 31 32 19 31 32 10 23 10 23 25 43 25 43 2 46 2 46 24 41 42 24 41 42 24 41 42 22 44 22 44 21 45 21 45 26 47 48 26 47 48 26 47 48 2 49 2 49 16 45 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="129">-1.517 177.5712 172.8397 -8.0721 0.98 -179.8657 -173.9385 5.2159 100.7389 -23.3396 -138.3008 -85.4936 150.4279 35.4667 0.0507 -179.5204 -0.3128 179.3789 1.4691 -178.584 -177.7072 2.2397 176.1704 -5.3671 -4.8566 173.606 -0.8754 179.9009 179.1848 -0.039 1.6981 -178.669 -178.3694 1.2636 -0.042 179.3285 -179.2577 0.1128 -179.1767 1.2405 -0.1186 -179.7014 179.1711 -0.6347 0.0199 -179.786 176.7087 54.8492 -61.0336 -59.9035 178.2369 62.3541 56.5636 -65.2959 178.8213 3.7698 -175.8164 -174.771 5.6428 94.4593 -145.9119 -27.6538 -87.123 32.5059 150.7639 -2.7191 177.5093 177.6599 -2.1118 177.3874 -61.7625 56.9796 -2.9998 117.8503 -123.4076 -179.1053 58.9999 -57.3835 -57.6827 -179.5775 64.0391 58.8323 -63.0625 -179.446 -0.03 179.7532 179.5783 -0.6386 -179.9703 1.243 0.422 -178.3647 -179.7888 -0.2384 0.4328 179.9831 179.623 58.2733 -58.9369 -58.3869 -179.7365 63.0532 57.8586 -63.491 179.2987 -0.0065 -179.786 179.5838 -0.1956 -0.1423 179.8248 179.6673 -0.3656 -179.8783 -58.5323 58.7513 -58.1466 63.1993 -179.517 58.2746 179.6206 -63.0958 0.0661 -179.6088 178.8781 -0.7968 0.1374 -179.8298 179.9163</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="129">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-0.199539"
                                 y3="-0.933517"
                                 z3="1.238452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="4.338677"
                                 y3="3.214104"
                                 z3="-0.897866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-7.479191"
                                 y3="1.684397"
                                 z3="-2.246817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.791699"
                                 y3="-0.035195"
                                 z3="0.720833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.749701"
                                 y3="-0.812022"
                                 z3="-0.066224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.055535"
                                 y3="-2.228257"
                                 z3="0.683403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.273417"
                                 y3="-2.193348"
                                 z3="-0.072874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.584154"
                                 y3="-0.53505"
                                 z3="1.571698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.964495"
                                 y3="1.32049"
                                 z3="0.944001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.853488"
                                 y3="-0.213907"
                                 z3="-0.632398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.40384"
                                 y3="-0.145121"
                                 z3="0.330887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.095853"
                                 y3="1.952395"
                                 z3="0.3258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.025025"
                                 y3="1.199493"
                                 z3="-0.447594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.834006"
                                 y3="0.247784"
                                 z3="0.715533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.665835"
                                 y3="-3.410219"
                                 z3="0.856001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.75784"
                                 y3="-3.367924"
                                 z3="-0.638112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.050086"
                                 y3="2.141266"
                                 z3="1.793219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.860438"
                                 y3="-0.980624"
                                 z3="-1.422587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.649366"
                                 y3="0.634931"
                                 z3="-0.524195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.333655"
                                 y3="3.361793"
                                 z3="0.457027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.153728"
                                 y3="-4.573987"
                                 z3="0.271523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.038609"
                                 y3="-4.556423"
                                 z3="-0.463408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
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                           <bond atomRefs2="a14 a31" order="S"/>
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                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                        </bondArray>
                        <formula concise="C23H23N3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">318.2661999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H23N3/c1-16-20-15-25-13-11-18(20)17(2)23-22(16)19-9-5-6-10-21(19)26(23)14-8-4-3-7-12-24/h5-6,9-11,13,15H,3-4,7-8,14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,19,14,22,21,24,11,16,15,20,26,25,8,23,10,9,12,7,13,6,5,4,3,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.2,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.2/rA:49NN2N1C3C3C3C3CC3C3CC3C3CC3C3CCCC3C3C3C3CC3C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s5s6;s1;s4;s5;s8;s9;s10s12;s11;s6;s7;s9;s10;s14;s12;s15;s16s21;s2s13;s19;s2s20;s3s24;s8;s8;s11;s11;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;s22;s23;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
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                  </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">0.2341796 0.1207540 0.0890861</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="215">-0.08256 -0.05530 -0.03080 -0.02346 -0.00511 -0.00198 -0.00030 0.04559 0.05092 0.05825 0.06053 0.07018 0.07605 0.08210 0.10052 0.10303 0.10419 0.10805 0.11228 0.11596 0.11824 0.12148 0.12680 0.13182 0.13483 0.13608 0.14361 0.14645 0.14834 0.15222 0.15738 0.15917 0.16417 0.17059 0.17139 0.17242 0.18232 0.18333 0.18673 0.19382 0.19988 0.20639 0.20927 0.21663 0.21913 0.22434 0.22867 0.23443 0.23908 0.24305 0.24641 0.24687 0.25244 0.26867 0.27027 0.27290 0.27675 0.28065 0.28336 0.28914 0.28975 0.29249 0.29554 0.30254 0.30820 0.31149 0.31618 0.32367 0.33059 0.33911 0.34198 0.34305 0.34820 0.35419 0.35610 0.35910 0.37048 0.37238 0.37515 0.37970 0.38338 0.38947 0.39018 0.39267 0.40289 0.40549 0.41028 0.41101 0.42034 0.42451 0.42718 0.43134 0.43320 0.44185 0.44448 0.44647 0.45086 0.45502 0.46777 0.47071 0.47674 0.48656 0.49485 0.50396 0.50933 0.51220 0.52666 0.53133 0.54327 0.55153 0.56493 0.56728 0.56804 0.58088 0.60306 0.61067 0.61409 0.62690 0.63044 0.63517 0.63710 0.64613 0.65058 0.65751 0.65956 0.67130 0.68145 0.71143 0.72052 0.73591 0.76546 0.78354 0.80357 0.82872 0.83310 0.86028 0.86802 0.87441 0.90002 0.90684 0.91459 0.92230 0.93643 0.94414 0.94437 0.96337 0.97207 0.97700 0.97728 0.99198 0.99859 1.00094 1.00815 1.01648 1.02702 1.03069 1.04119 1.07128 1.08069 1.08253 1.09456 1.12118 1.13172 1.14752 1.15382 1.16601 1.17160 1.18274 1.19859 1.21627 1.22064 1.23140 1.24567 1.25785 1.27020 1.27999 1.29175 1.30063 1.31238 1.32619 1.34990 1.37786 1.38570 1.41570 1.44334 1.46899 1.49134 1.52953 1.61628 22.28513 22.44132 22.44966 22.50210 22.52672 22.55934 22.57642 22.58759 22.59039 22.61355 22.62253 22.64268 22.64802 22.65564 22.65699 22.66543 22.68966 22.69913 22.72623 22.75844 22.80312 22.82588 22.87844 31.49587 31.54539 31.56783</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="306">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</array>
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="306">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</array>
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                     <matrix cols="1"
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                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">5.5188</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-192.4201 -151.8517 -161.6370</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.3801 -28.9595 14.6707</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-23.7838 16.7846 6.9992 -2.3801 -28.9595 14.6707</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">265.1834 -45.4185 19.8189 -15.1540 -185.5033 198.7703 63.3249 -17.0037 28.3345 -7.1159</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13609.5718 -4711.5397 -1163.8282 301.1932 -1521.3367 -101.1351 232.1351 -215.3096 125.6485 -2971.3975 -2427.3971 -1108.6601 494.9719 -61.9458 63.8671</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-0.284166"
                                 y3="-0.694837"
                                 z3="0.546835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="5.050284"
                                 y3="3.035585"
                                 z3="-0.145626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-8.514097"
                                 y3="1.182947"
                                 z3="-1.266326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="0.865306"
                                 y3="0.110395"
                                 z3="0.339066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.933653"
                                 y3="-0.759765"
                                 z3="-0.143704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.012053"
                                 y3="-2.024987"
                                 z3="0.18065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.376365"
                                 y3="-2.109873"
                                 z3="-0.25279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.576961"
                                 y3="-0.34332"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.046921"
                                 y3="1.496719"
                                 z3="0.513388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="3.220137"
                                 y3="-0.264808"
                                 z3="-0.417569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C"
                                 id="a11"
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                                 y3="-0.068154"
                                 z3="0.122486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="2.379345"
                                 y3="1.999095"
                                 z3="0.292721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.461443"
                                 y3="1.133149"
                                 z3="-0.168694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.05483"
                                 y3="0.216758"
                                 z3="0.801558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.835054"
                                 y3="-3.152662"
                                 z3="0.22236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 y3="-3.36937"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="4.290721"
                                 y3="-1.201472"
                                 z3="-0.946683">
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                           </atom>
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                                 id="a19"
                                 x3="-5.18158"
                                 y3="0.470332"
                                 z3="-0.2240">
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                              </property>
                           </atom>
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                                 id="a20"
                                 x3="2.720538"
                                 y3="3.378519"
                                 z3="0.522592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a21"
                                 x3="-0.299928"
                                 y3="-4.395211"
                                 z3="-0.183375">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a22"
                                 x3="1.046255"
                                 y3="-4.50365"
                                 z3="-0.618629">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="4.754094"
                                 y3="1.73985"
                                 z3="-0.362161">
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                              </property>
                           </atom>
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                                 id="a24"
                                 x3="-6.542647"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="4.015605"
                                 y3="3.840671"
                                 z3="0.301473">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-7.638197"
                                 y3="0.988959"
                                 z3="-0.479349">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a47"
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                                 id="a49"
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                                 y3="4.88827"
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                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                        </bondArray>
                        <formula concise="C23H23N3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">318.2661999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H23N3/c1-16-20-15-25-13-11-18(20)17(2)23-22(16)19-9-5-6-10-21(19)26(23)14-8-4-3-7-12-24/h5-6,9-11,13,15H,3-4,7-8,14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,19,14,22,21,24,11,16,15,20,26,25,8,23,10,9,12,7,13,6,5,4,3,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.2,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.2/rA:49NN2N1C3C3C3C3CC3C3CC3C3CC3C3CCCC3C3C3C3CC3C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s5s6;s1;s4;s5;s8;s9;s10s12;s11;s6;s7;s9;s10;s14;s12;s15;s16s21;s2s13;s19;s2s20;s3s24;s8;s8;s11;s11;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;s22;s23;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.017469 7.168630 3.939098 8.163992 3.596271 5.231454 5.337881 3.766526 4.808906 6.118362 6.822330 7.607778 1.776912 0.000000 2.915520 6.206813 7.733303 2.781959 4.200542 4.291516 4.937723 2.593230 2.187977 4.981931 2.766998 3.440589 4.671297 3.565306 5.284114 6.336270 1.100096 6.460324 4.510801 3.976536 6.595183 7.040333 5.885492 5.660790 5.356299 6.759284 2.087272 3.638524 3.681955 2.170790 3.222411 4.384410 5.265439 7.030508 1.787351 1.760953 0.000000 5.784602 3.872814 13.882942 4.696981 3.462368 5.560869 4.215460 7.211021 5.021612 2.197656 8.066387 4.192603 2.739626 9.545424 6.699560 4.319751 6.508688 1.098750 10.529678 5.079551 6.734671 5.691918 2.610426 11.984300 4.922608 13.006872 7.421134 7.734193 8.058087 7.819074 9.737182 9.923956 7.701261 3.629293 7.063864 6.786608 7.098123 0.000000 5.024224 5.071888 13.445105 4.247314 2.858696 4.510784 3.130668 6.453281 4.976571 2.173500 7.466292 4.563330 3.308851 8.902542 5.479561 2.983571 6.490403 1.106608 9.998331 5.721090 5.366212 4.284909 3.757271 11.406576 5.890493 12.510028 6.777182 6.750490 7.380068 7.463382 9.172365 9.096065 6.517810 2.296922 6.926072 7.038504 6.960015 1.777542 0.000000 4.984517 5.149967 12.809216 4.207635 2.821861 4.461654 3.078298 6.451633 4.932206 2.169280 7.132884 4.560498 3.336524 8.658460 5.432243 2.933825 6.407330 1.105990 9.532343 5.741596 5.320934 4.240426 3.833390 11.029913 5.943880 11.979677 6.907658 6.921756 6.914353 6.962428 9.034202 8.991570 6.469936 2.254104 7.095115 6.813938 6.734476 1.775039 1.780874 0.000000 5.212932 10.919665 3.616918 6.294642 7.267156 5.643179 6.906781 4.237380 6.760275 8.520683 2.801134 8.120661 8.911274 2.184508 5.348140 7.765208 6.214807 9.610066 1.106443 8.968064 6.425287 7.547894 10.280527 2.184962 10.294463 2.765240 4.795505 4.412755 2.575569 3.137570 3.098972 2.539399 4.567735 8.764862 6.638968 6.744299 5.131287 10.534557 9.944201 9.381173 0.000000 5.253675 10.140731 3.619000 6.034927 7.202542 6.057773 7.202355 4.251439 6.126949 8.307822 2.807509 7.421186 8.413151 2.185417 6.163625 8.276035 5.280651 9.553551 1.106377 8.031176 7.390500 8.349866 9.696152 2.185314 9.354539 2.766671 4.468748 4.765923 3.131475 2.593364 2.538352 3.099093 5.545492 9.201341 5.718223 5.590059 4.188443 10.365867 10.020331 9.429042 1.775885 0.000000 5.294940 3.414016 11.091855 4.160893 4.952769 6.454116 6.326158 5.679165 2.772820 4.709738 6.294822 2.206825 3.471293 7.160645 7.789903 7.611882 2.601562 6.057301 8.091375 1.093121 8.843062 8.767766 3.848342 9.154482 2.141817 10.188676 5.017974 6.592298 7.071611 5.660086 6.665077 7.897113 8.140738 7.851797 2.764537 2.040412 3.623381 6.145368 6.688425 6.703094 8.718460 7.626663 0.000000 4.692266 10.252068 10.024466 5.712246 5.360283 3.414417 3.930696 5.156544 7.099965 6.524017 5.515044 8.018002 7.781921 6.398840 2.171243 3.448176 7.872096 6.680322 7.153152 9.430478 1.095723 2.179769 9.044151 8.260224 10.394791 9.186692 6.161074 4.645698 4.740169 6.260936 7.250320 5.975914 2.500952 4.338324 8.256881 8.812169 7.438244 7.761862 6.354236 6.310522 6.578533 7.757285 9.867600 0.000000 5.293661 9.281833 11.979166 5.759171 4.809047 3.897162 3.436107 6.308701 7.133216 5.533498 6.889441 7.634818 6.955965 8.098677 3.449352 2.173723 8.286347 5.141247 8.926611 9.066200 2.178821 1.095058 7.963857 10.216951 9.746990 11.152589 7.202779 6.075916 6.212162 7.363722 8.838538 7.895286 4.349052 2.488902 8.770559 9.121607 8.125488 6.115420 4.687574 4.648361 8.422069 9.316476 9.748073 2.501465 0.000000 6.283551 2.059036 14.121377 4.951354 4.160044 6.475341 5.340066 7.556106 4.724114 2.770819 8.420423 3.478459 2.201407 9.810773 7.782916 5.832127 6.031061 2.683778 10.808696 3.851066 8.097993 7.242903 1.094624 12.202216 3.294833 13.237006 7.502932 8.222844 8.639769 8.014384 9.800438 10.312962 8.670709 5.338942 6.502951 6.067680 6.832916 1.916723 3.357529 3.467082 10.991741 10.519582 4.940812 9.173874 7.812079 0.000000 6.584874 12.344215 3.199060 7.726337 8.866047 7.154469 8.544986 5.246764 8.051245 10.156357 4.239842 9.473301 10.434772 2.801160 6.770352 9.461739 7.231615 11.351486 2.194926 10.175552 7.906604 9.172703 11.813040 1.107468 11.561986 2.105786 5.459466 5.098080 4.438297 4.788727 3.125295 2.563622 5.792224 10.517765 7.284087 7.811562 6.211959 12.287395 11.558111 11.292331 2.543332 3.102632 9.743142 7.937230 10.055785 12.609400 0.000000 6.619010 11.661730 3.199332 7.517814 8.814851 7.487876 8.787570 5.260030 7.528511 9.979985 4.245602 8.882069 10.013991 2.803504 7.433639 9.887354 6.447345 11.305326 2.195426 9.361051 8.711480 9.845403 11.309282 1.107467 10.734335 2.105751 5.176520 5.408937 4.783996 4.452146 2.571725 3.121190 6.593107 10.886190 6.456932 6.840251 5.459844 12.144609 11.625537 11.333739 3.102751 2.543654 8.780219 8.940957 10.818196 12.201258 1.777898 0.000000 7.211668 2.102096 13.434150 5.874469 6.147932 8.130196 7.612159 7.882224 4.685859 5.337231 8.566051 3.463515 3.897932 9.560180 9.533563 8.672066 4.991935 6.254969 10.466126 2.171029 10.373136 9.993812 3.293763 11.588387 1.095368 12.576735 7.320296 8.754498 9.221634 7.908813 9.123511 10.280227 10.072043 8.604977 5.167623 4.424966 6.008068 5.900511 6.933728 6.995031 11.019198 9.955437 2.479451 11.452639 10.841389 4.154457 12.190272 11.238413 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2757717 0.1020931 0.0772354</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= 289 290 292 292 292 MxSgAt= 49 MxSgA2= 49.</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 20503 NPrTT= 104811 LenC2= 16787 LenP2D= 51749.</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= 306 RedAO= T EigKep= 1.17D-04 NBF= 306</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306</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= 284 285 285 285 286 MxSgAt= 49 MxSgA2= 49.</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">-1052.67221080844</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.76081828553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088607477090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.94220957055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.181391285018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.30805937746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.634150193093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.00288751160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.694828134144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.06419817780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061310666199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.06565721360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001459035801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.06576639582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000109182223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.06579285341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026457581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.06579956090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006707499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.06577015946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000029401444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.06578457429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014414833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.06578393262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000641673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.06578466539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000732774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.06578467595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.06578467653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.06578467669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.06578467670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.06578467669</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">-1053.06578468</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">1.048458008621e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.711913596441e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.476649741526e+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=      303228 IEndB=      303228 NGot=   939524096 MDV=   939331451</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939331451 LenY=   939237374</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">-6.34514890e-01 -1.17790343e+00 1.71006964e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="49">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="49">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 1 1 1 1 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">0.001327489 -0.001259329 -0.014610229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007261287 0.017049263 -0.001319729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044899837 0.021386804 -0.069771745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002073167 -0.020064398 0.001566085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018080782 -0.004629890 0.010465796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008797258 0.016157890 0.005698600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006428381 0.014325661 0.007316840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003177270 -0.000047345 0.013159224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002462958 0.005803267 0.000689350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008791975 0.009638964 -0.003108600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002699328 -0.000541469 -0.000997716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009933140 0.006071567 0.006022133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010968436 -0.005889854 -0.009117416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000363256 0.000022169 -0.001437565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005255860 0.003629717 0.003593442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008896103 -0.007571100 -0.007506339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006409719 0.004358581 0.012737109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007258609 -0.013099835 -0.006802353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003876858 -0.001000738 -0.002446486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010233078 -0.005088879 0.006169900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007435324 -0.009185172 0.001455484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006849634 -0.008112598 -0.005750877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003103467 -0.013304148 -0.000363295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001785350 -0.000809294 0.011905012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013253080 0.004158497 -0.007775028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034019457 -0.017257878 0.062287813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006909580 -0.013932598 -0.008486046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002090900 0.003494154 -0.003325404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000685664 -0.000761167 0.002073239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000483622 0.000556030 0.002282065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000306239 0.001644804 0.000191881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000590079 -0.001465619 -0.000247450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005537729 -0.001101921 0.003526591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003932759 -0.006322658 0.000658949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005483948 0.006251695 -0.001513629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000661377 0.002217141 0.000754249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004185641 0.004934263 -0.001383396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004018734 0.001445326 -0.000020964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002640654 0.008445460 0.000094761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002034124 0.001888857 -0.003596769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000788309 0.000254291 0.001865509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000913515 -0.000063201 0.001756487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001076699 0.003784546 0.000875533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002005830 -0.003493879 0.000430891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001494244 -0.004292711 -0.001809980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001016288 0.001306807 0.000895474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001885717 0.003012896 -0.003627042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000185060 -0.002723231 -0.004203108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001186511 0.000180262 0.000748747</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.069771745</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011133614</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">-1053.08451895024</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.08453011000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011159762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.08453009432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000015679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.08453014763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.08453016738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.08453016879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.08453016897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.08453016892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.08453016898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</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">-1053.08453017</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">1.047606224096e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.635792773679e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.439026766186e+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=      303228 IEndB=      303228 NGot=   939524096 MDV=   939331451</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939331451 LenY=   939237374</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="306">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="306">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="306">-14.054421 -14.019476 -13.988362 -9.957810 -9.957577 -9.956448 -9.955301 -9.950732 -9.930275 -9.930161 -9.928019 -9.926440 -9.925591 -9.925094 -9.924805 -9.920922 -9.919861 -9.919589 -9.918944 -9.915960 -9.914881 -9.913797 -9.907472 -9.907299 -9.906979 -9.899221 -0.913643 -0.855022 -0.842443 -0.790611 -0.781745 -0.764749 -0.742551 -0.733310 -0.708727 -0.695561 -0.682527 -0.668941 -0.664289 -0.648598 -0.608099 -0.603501 -0.583618 -0.574086 -0.554422 -0.547236 -0.536269 -0.513686 -0.498114 -0.477376 -0.471452 -0.463063 -0.456217 -0.449185 -0.436217 -0.423735 -0.422828 -0.417706 -0.406994 -0.400874 -0.398282 -0.397778 -0.383281 -0.381002 -0.379054 -0.376471 -0.372171 -0.370766 -0.360916 -0.349349 -0.347102 -0.344117 -0.338577 -0.335628 -0.328695 -0.327003 -0.321420 -0.313052 -0.309682 -0.306114 -0.304706 -0.296196 -0.294175 -0.293595 -0.276845 -0.262269 -0.246349 -0.224973 -0.203541 -0.194203 -0.176840 -0.084480 -0.057656 -0.029167 -0.024637 -0.019438 -0.014755 -0.004589 0.040376 0.049322 0.053600 0.064277 0.074250 0.076256 0.083665 0.094517 0.097677 0.103723 0.105491 0.107383 0.112750 0.115183 0.118459 0.123764 0.125659 0.129989 0.134622 0.136438 0.140754 0.145847 0.150735 0.151808 0.158383 0.159181 0.162323 0.167088 0.173870 0.177613 0.182199 0.190736 0.193108 0.198070 0.202891 0.206145 0.210706 0.213682 0.219093 0.222963 0.228868 0.229651 0.236644 0.240882 0.245663 0.254035 0.260392 0.266523 0.268291 0.269793 0.278156 0.283891 0.284856 0.286465 0.290890 0.295572 0.297595 0.301266 0.306175 0.309552 0.324249 0.331832 0.335715 0.340991 0.344536 0.347895 0.348805 0.352045 0.355594 0.358881 0.363764 0.365717 0.372246 0.375754 0.379017 0.382134 0.388371 0.392791 0.397687 0.402441 0.409029 0.412538 0.416192 0.418301 0.422142 0.429739 0.433144 0.437336 0.442732 0.445825 0.448817 0.454717 0.458817 0.462734 0.475728 0.485273 0.493729 0.504511 0.511753 0.514863 0.534067 0.534232 0.542886 0.552282 0.561532 0.562869 0.573695 0.589082 0.596120 0.604162 0.614023 0.622797 0.625121 0.630904 0.634511 0.643412 0.650590 0.652079 0.665633 0.670956 0.704761 0.714101 0.736506 0.767652 0.775809 0.787098 0.790797 0.829897 0.840599 0.853635 0.873364 0.874955 0.905020 0.914000 0.927839 0.930574 0.940049 0.947237 0.961323 0.963166 0.969118 0.974810 0.977877 0.983739 0.990751 1.001759 1.019903 1.026294 1.037688 1.051505 1.070416 1.077181 1.089522 1.091618 1.115525 1.125114 1.130257 1.140384 1.155123 1.164931 1.179545 1.191467 1.195767 1.204572 1.209837 1.242812 1.247239 1.260670 1.272325 1.287033 1.297979 1.305290 1.317036 1.337578 1.353624 1.386610 1.398981 1.420446 1.480473 1.497487 1.511405 1.605013 22.281405 22.430452 22.448309 22.503787 22.518880 22.559153 22.572436 22.580700 22.588763 22.608911 22.610904 22.626004 22.636824 22.642496 22.654015 22.659381 22.681563 22.690867 22.718571 22.742483 22.790736 22.804778 22.852506 31.478043 31.536014 31.556929</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="306">22.045231 22.047964 22.046454 15.957435 15.957744 15.953374 15.949376 15.952565 15.953569 15.958195 15.954251 15.954064 15.958086 15.954516 15.955064 15.957192 15.952915 15.951664 15.951731 15.954346 15.956044 15.954557 15.955264 15.955664 15.953216 15.955154 1.788191 1.818246 2.205963 1.558148 1.518141 1.408318 1.502638 1.499271 1.595441 1.629127 1.611662 1.574203 1.607589 1.539163 1.523886 1.503064 1.588325 1.589792 1.249118 1.525761 1.507445 1.436406 1.333717 1.300379 1.390286 0.885967 1.364530 1.396757 1.040565 1.336691 1.167930 1.371933 1.377420 1.248786 1.021665 1.180691 0.965755 1.340875 1.117419 1.273760 1.341602 1.366516 1.238402 1.248063 1.176331 1.246527 1.303758 1.277653 1.384679 1.207832 1.423432 1.075180 1.135107 1.475053 1.862622 1.552776 1.417450 1.487162 1.334941 1.183768 1.150440 1.257159 1.314398 1.889107 1.462496 1.439153 1.566888 1.589358 1.506680 1.770629 1.715428 1.539118 1.125206 1.582861 1.380381 1.263354 1.202802 1.216228 1.195868 1.423321 1.218954 1.278842 1.563890 1.311585 1.216679 1.361640 1.314824 1.161481 1.165294 1.089411 1.190596 1.328210 1.125674 1.337959 1.297802 1.294198 1.335960 1.243212 1.465581 1.456329 1.301850 1.475213 1.288676 1.533372 1.367652 1.374897 1.605506 1.667197 1.080547 1.440034 1.420004 1.203321 1.332384 1.453193 1.335178 1.435656 1.729426 1.509332 1.919480 1.542327 1.419928 1.436717 1.386767 1.438015 1.425451 1.306627 1.501187 1.454133 1.814920 1.514682 1.504586 1.559618 1.764705 1.814844 1.588794 1.909498 1.744414 1.789289 1.616001 2.055171 1.738573 1.601189 1.751534 1.929728 1.736422 1.892655 1.858696 1.772422 1.975665 2.045637 1.780133 1.819382 1.964200 1.941951 2.068432 2.112098 2.128482 2.016163 1.893793 1.928855 1.893604 1.748052 1.414989 2.316523 2.050977 1.720971 2.282759 2.029311 1.960171 1.781161 2.067795 2.050876 1.903404 2.186047 2.605614 2.125844 1.744239 2.190326 2.028453 2.103679 2.212631 2.820305 2.479812 3.125067 1.978124 2.100641 1.915251 2.496789 2.259532 2.256595 2.568870 2.200297 2.550378 2.229069 2.685658 2.232160 2.690057 2.620808 2.515729 3.051781 2.690313 2.568810 2.683969 2.647488 2.677921 2.991333 3.075659 3.004883 3.141672 2.919041 2.777165 2.849168 2.888942 2.828570 2.610952 2.870375 2.961680 2.839878 2.776031 2.731819 2.818311 2.854842 2.742436 2.679827 2.548914 2.797118 2.807057 2.640128 2.787649 2.641843 2.779416 2.703620 2.806793 2.811207 2.865222 2.748463 2.878140 3.078943 2.908204 2.965564 2.807001 3.470018 2.973483 3.097001 3.003670 2.859485 3.075232 2.927676 3.008097 2.909761 2.968225 3.280787 3.438956 3.966181 57.411566 57.417030 57.407879 57.405692 57.414290 57.408212 57.407739 57.408806 57.412506 57.404085 57.399729 57.391906 57.377722 57.389608 57.403964 57.384710 57.401007 57.406179 57.394115 57.392049 57.397206 57.395450 57.388685 80.061148 80.068644 80.071230</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.047606224096D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT22278.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-10T11:31:37.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">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 H H H H 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="49">-0.226833 0.023925 0.013553 -0.031558 0.008799 0.216601 0.188729 -0.460695 0.190798 0.119680 -0.378329 0.369501 0.228330 -0.361902 -0.396268 -0.334153 -0.842870 -0.847634 -0.390128 -0.324300 -0.229143 -0.304705 -0.543518 -0.439084 -0.404397 -0.171602 0.205890 0.224409 0.234180 0.230405 0.201543 0.200417 0.241199 0.213019 0.222159 0.240426 0.239552 0.243553 0.231593 0.242741 0.230039 0.229577 0.237783 0.228498 0.230409 0.264266 0.247059 0.247102 0.241386</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="86">-9.95645 -9.95530 -9.95073 -9.93028 -9.93016 -9.92802 -9.92644 -9.92559 -9.92509 -9.92481 -9.92092 -9.91986 -9.91959 -9.91894 -9.91596 -9.91488 -9.91380 -9.90747 -9.90730 -9.90698 -9.89922 -0.91364 -0.85502 -0.84244 -0.79061 -0.78175 -0.76475 -0.74255 -0.73331 -0.70873 -0.69556 -0.68253 -0.66894 -0.66429 -0.64860 -0.60810 -0.60350 -0.58362 -0.57409 -0.55442 -0.54724 -0.53627 -0.51369 -0.49811 -0.47738 -0.47145 -0.46306 -0.45622 -0.44918 -0.43622 -0.42374 -0.42283 -0.41771 -0.40699 -0.40087 -0.39828 -0.39778 -0.38328 -0.38100 -0.37905 -0.37647 -0.37217 -0.37077 -0.36092 -0.34935 -0.34710 -0.34412 -0.33858 -0.33563 -0.32869 -0.32700 -0.32142 -0.31305 -0.30968 -0.30611 -0.30471 -0.29620 -0.29417 -0.29359 -0.27685 -0.26227 -0.24635 -0.22497 -0.20354 -0.19420 -0.17684</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="215">-0.08448 -0.05766 -0.02917 -0.02464 -0.01944 -0.01475 -0.00459 0.04038 0.04932 0.05360 0.06428 0.07425 0.07626 0.08367 0.09452 0.09768 0.10372 0.10549 0.10738 0.11275 0.11518 0.11846 0.12376 0.12566 0.12999 0.13462 0.13644 0.14075 0.14585 0.15073 0.15181 0.15838 0.15918 0.16232 0.16709 0.17387 0.17761 0.18220 0.19074 0.19311 0.19807 0.20289 0.20614 0.21071 0.21368 0.21909 0.22296 0.22887 0.22965 0.23664 0.24088 0.24566 0.25403 0.26039 0.26652 0.26829 0.26979 0.27816 0.28389 0.28486 0.28647 0.29089 0.29557 0.29760 0.30127 0.30617 0.30955 0.32425 0.33183 0.33571 0.34099 0.34454 0.34790 0.34881 0.35205 0.35559 0.35888 0.36376 0.36572 0.37225 0.37575 0.37902 0.38213 0.38837 0.39279 0.39769 0.40244 0.40903 0.41254 0.41619 0.41830 0.42214 0.42974 0.43314 0.43734 0.44273 0.44582 0.44882 0.45472 0.45882 0.46273 0.47573 0.48527 0.49373 0.50451 0.51175 0.51486 0.53407 0.53423 0.54289 0.55228 0.56153 0.56287 0.57369 0.58908 0.59612 0.60416 0.61402 0.62280 0.62512 0.63090 0.63451 0.64341 0.65059 0.65208 0.66563 0.67096 0.70476 0.71410 0.73651 0.76765 0.77581 0.78710 0.79080 0.82990 0.84060 0.85364 0.87336 0.87495 0.90502 0.91400 0.92784 0.93057 0.94005 0.94724 0.96132 0.96317 0.96912 0.97481 0.97788 0.98374 0.99075 1.00176 1.01990 1.02629 1.03769 1.05150 1.07042 1.07718 1.08952 1.09162 1.11553 1.12511 1.13026 1.14038 1.15512 1.16493 1.17955 1.19147 1.19577 1.20457 1.20984 1.24281 1.24724 1.26067 1.27233 1.28703 1.29798 1.30529 1.31704 1.33758 1.35362 1.38661 1.39898 1.42045 1.48047 1.49749 1.51141 1.60501 22.28141 22.43045 22.44831 22.50379 22.51888 22.55915 22.57244 22.58070 22.58876 22.60891 22.61090 22.62600 22.63682 22.64250 22.65402 22.65938 22.68156 22.69087 22.71857 22.74248 22.79074 22.80478 22.85251 31.47804 31.53601 31.55693</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="306">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="306">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</array>
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                        <matrix cols="1"
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">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 H H H H 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="49">-0.230170 0.009404 -0.014412 -0.002382 0.054879 0.212755 0.151953 -0.482356 0.185903 0.132721 -0.390049 0.363233 0.184641 -0.346852 -0.375444 -0.337718 -0.860641 -0.853145 -0.385574 -0.329196 -0.235640 -0.289088 -0.549935 -0.430052 -0.393434 -0.157117 0.257226 0.229828 0.233783 0.215306 0.198339 0.196044 0.235490 0.244983 0.238164 0.240150 0.242687 0.237979 0.239677 0.240185 0.226739 0.228169 0.226707 0.224676 0.226100 0.248844 0.249138 0.249661 0.237839</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">-5.69974411e-01 -1.00636931e+00 1.30398391e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
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                  <scalar dataType="xsd:string">GINC-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000292108</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Apr-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">141</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H23N3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-0.28417"
                        y3="-0.69484"
                        z3="0.54684"/>
                  <atom elementType="N"
                        id="a2"
                        x3="5.05028"
                        y3="3.03559"
                        z3="-0.14563"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-8.5141"
                        y3="1.18295"
                        z3="-1.26633"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.86531"
                        y3="0.1104"
                        z3="0.33907"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.93365"
                        y3="-0.75977"
                        z3="-0.1437"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.01205"
                        y3="-2.02499"
                        z3="0.18065"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.37637"
                        y3="-2.10987"
                        z3="-0.25279"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.57696"
                        y3="-0.34332"
                        z3="1.15555"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.04692"
                        y3="1.49672"
                        z3="0.51339"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.22014"
                        y3="-0.26481"
                        z3="-0.41757"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.69714"
                        y3="-0.06815"
                        z3="0.12249"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.37935"
                        y3="1.9991"
                        z3="0.29272"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.46144"
                        y3="1.13315"
                        z3="-0.16869"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.05483"
                        y3="0.21676"
                        z3="0.80156"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.83505"
                        y3="-3.15266"
                        z3="0.22236"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.88714"
                        y3="-3.36937"
                        z3="-0.6542"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.06738"
                        y3="2.46735"
                        z3="0.87865"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.29072"
                        y3="-1.20147"
                        z3="-0.94668"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.18158"
                        y3="0.47033"
                        z3="-0.2240"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.72054"
                        y3="3.37852"
                        z3="0.52259"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.29993"
                        y3="-4.39521"
                        z3="-0.18338"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.04625"
                        y3="-4.50365"
                        z3="-0.61863"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.75409"
                        y3="1.73985"
                        z3="-0.36216"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.54265"
                        y3="0.74603"
                        z3="0.47514"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.0156"
                        y3="3.84067"
                        z3="0.30147"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-7.6382"
                        y3="0.98896"
                        z3="-0.47935"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.44231"
                        y3="0.5239"
                        z3="1.82038"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.88259"
                        y3="-1.18704"
                        z3="1.80536"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.79003"
                        y3="-0.94124"
                        z3="-0.55214"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.40874"
                        y3="0.78835"
                        z3="-0.51806"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.95926"
                        y3="1.09728"
                        z3="1.47107"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.33201"
                        y3="-0.64143"
                        z3="1.44921"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.8773"
                        y3="-3.08215"
                        z3="0.54942"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.92091"
                        y3="-3.48064"
                        z3="-0.98806"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.13287"
                        y3="2.64894"
                        z3="1.96979"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.0975"
                        y3="3.44638"
                        z3="0.39866"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.05092"
                        y3="2.11801"
                        z3="0.53106"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.24083"
                        y3="-0.69535"
                        z3="-1.16664"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.50513"
                        y3="-2.0064"
                        z3="-0.21819"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.95419"
                        y3="-1.68753"
                        z3="-1.88141"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.28615"
                        y3="-0.4053"
                        z3="-0.89224"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.92035"
                        y3="1.33231"
                        z3="-0.86651"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.97171"
                        y3="4.08291"
                        z3="0.89408"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.93661"
                        y3="-5.28677"
                        z3="-0.16436"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.43685"
                        y3="-5.47787"
                        z3="-0.93084"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.59609"
                        y3="1.13114"
                        z3="-0.70671"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.81855"
                        y3="-0.1136"
                        z3="1.11654"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.45425"
                        y3="1.6264"
                        z3="1.14118"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.28013"
                        y3="4.88827"
                        z3="0.48145"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
               </bondArray>
               <formula concise="C23H23N3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">318.2661999999998</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/C23H23N3/c1-16-20-15-25-13-11-18(20)17(2)23-22(16)19-9-5-6-10-21(19)26(23)14-8-4-3-7-12-24/h5-6,9-11,13,15H,3-4,7-8,14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,19,14,22,21,24,11,16,15,20,26,25,8,23,10,9,12,7,13,6,5,4,3,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.2,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.2/rA:49NN2N1C3C3C3C3CC3C3CC3C3CC3C3CCCC3C3C3C3CC3C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s5s6;s1;s4;s5;s8;s9;s10s12;s11;s6;s7;s9;s10;s14;s12;s15;s16s21;s2s13;s19;s2s20;s3s24;s8;s8;s11;s11;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;s22;s23;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13279.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=000292108-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000292108</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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 1 1 1 1 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="49">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 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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 1 1 1 1 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="49">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 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">0.000140 0.000046 0.081109 0.024688</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">-8.388293e-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">2096.0752771603</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">306</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">716</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">306</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">91</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">91</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-0.284166"
                                 y3="-0.694837"
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9.156578 9.988053 4.683076 4.266957 2.418224 2.835057 4.454363 6.083940 5.431936 4.956166 6.949268 6.686620 6.028237 1.412412 2.461152 6.948147 5.644171 6.892437 8.369736 0.000000 4.199450 8.549622 11.142586 4.715860 3.876816 2.802176 2.443968 5.228510 6.106217 4.768015 5.851141 6.700252 6.148909 7.093677 2.464093 1.412422 7.216432 4.640965 7.980110 8.138439 1.418948 0.000000 5.669042 1.346679 13.310618 4.274285 3.775008 6.079111 5.122634 6.835591 3.816914 2.524826 7.682746 2.476996 1.440993 9.015054 7.450967 5.865907 5.031446 3.034428 10.017404 2.757422 7.950728 7.266026 0.000000 6.422602 11.833151 2.666497 7.436418 8.631224 7.122453 8.449662 5.129101 7.626699 9.855489 3.946544 9.011404 10.032258 2.564354 6.916668 9.448446 6.712295 11.098477 1.554768 9.630102 8.114031 9.292301 11.371240 0.000000 6.254524 1.385143 12.904066 4.882700 5.069193 7.102744 6.533129 7.036478 3.788417 4.243200 7.769932 2.463499 2.803360 8.860855 8.511278 7.578151 4.346248 5.201614 9.809359 1.392723 9.310674 8.904567 2.323623 11.003802 0.000000 7.613803 12.856811 1.193384 8.587854 9.736067 8.248987 9.535010 6.417666 8.756405 10.930653 5.088593 10.097901 11.104923 3.882980 7.995510 10.476525 7.832440 12.137359 2.523716 10.677887 9.106431 10.276568 12.415573 1.473190 12.023021 0.000000 2.109151 7.233773 7.744178 2.773147 4.111267 3.361650 4.379462 1.100998 2.975039 5.231524 2.192705 4.372066 5.326758 2.820923 4.054567 5.689134 2.560137 6.595539 4.261984 5.211754 5.433019 6.117021 6.681122 5.279439 6.564819 6.625260 0.000000 2.093111 8.348751 7.683031 3.374062 4.306406 2.632778 3.963383 1.107937 4.177773 5.641787 2.178865 5.532054 6.151330 2.774326 2.732564 5.002283 4.184301 6.758974 4.212898 6.608979 4.092953 5.045174 7.570364 5.217505 7.894824 6.563678 1.766743 0.000000 2.747323 8.800614 6.147131 3.906612 4.744774 3.092432 4.337525 2.178353 4.669168 6.049604 1.107258 6.006807 6.597800 2.184760 3.051583 5.270871 4.591126 7.096503 2.796379 7.083900 4.273933 5.235671 8.008623 4.240793 8.361333 5.218786 3.097062 2.538042 0.000000 2.801361 7.799087 6.163689 3.451612 4.625270 3.776672 4.774622 2.184830 3.675220 5.727428 1.107730 5.004897 5.890665 2.185803 4.307694 5.979936 3.201846 7.001843 2.806470 5.839641 5.606098 6.320782 7.227433 4.251760 7.159642 5.233452 2.544053 3.094714 1.771439 0.000000 4.191919 9.356419 5.314811 5.052899 6.386118 5.213927 6.459596 2.801824 5.112585 7.547578 2.184000 6.509966 7.599796 1.110267 5.420509 7.658199 4.168309 8.898984 2.181831 7.122032 6.804066 7.796948 8.927269 2.790905 8.514258 4.165387 2.604962 3.105222 3.100969 2.540904 0.000000 4.147549 10.202517 5.309648 5.367470 6.466057 4.732266 6.135035 2.786645 5.863474 7.788556 2.182121 7.304253 8.155037 1.110302 4.476621 7.109411 5.308216 8.966906 2.181152 8.170497 5.745770 6.936744 9.566024 2.785818 9.544065 4.160337 3.137854 2.534595 2.544208 3.100548 1.778351 0.000000 2.870072 9.268284 8.095375 4.214076 4.516327 2.196183 3.489294 2.821127 5.433079 5.903922 3.152548 6.633543 6.840069 3.960807 1.094629 3.962593 5.846463 6.619645 4.912899 7.929753 2.179271 3.454298 8.249725 6.035390 9.094677 7.128832 3.848129 2.273508 2.574879 4.050019 4.759368 3.576635 0.000000 4.515432 6.906891 12.352567 4.345379 3.015093 3.456337 2.192088 5.888013 5.526328 3.279723 6.666396 5.653425 4.717054 8.095336 3.959793 1.092033 6.913255 2.659456 9.046786 7.026401 3.443509 2.167339 5.568289 10.467311 7.514178 11.477407 6.554490 6.011443 6.265253 6.844726 8.622145 8.161264 5.054250 0.000000 3.637102 5.611557 9.103103 3.178019 4.511831 5.006754 5.464789 3.420816 2.200140 5.043020 4.167800 3.089673 4.448574 4.760463 6.099600 6.869188 1.108084 6.549780 5.920175 3.281556 7.367771 7.697386 5.490615 6.851296 4.627457 8.067447 2.500547 4.219391 5.129320 3.851070 4.159038 5.360062 6.156766 7.459637 0.000000 4.161405 4.999511 9.058412 3.423722 4.621394 5.476374 5.738626 4.211711 2.171576 4.918336 4.498687 2.704198 4.121779 5.275850 6.666939 7.125009 1.102752 6.402781 6.092061 2.626845 7.873198 8.070810 5.017469 7.168629 3.939098 8.163992 3.596271 5.231453 5.337881 3.766526 4.808906 6.118362 6.822329 7.607778 1.776913 0.000000 2.915520 6.206813 7.733303 2.781958 4.200542 4.291516 4.937723 2.593230 2.187977 4.981931 2.766996 3.440590 4.671297 3.565305 5.284114 6.336270 1.100096 6.460325 4.510800 3.976537 6.595182 7.040333 5.885493 5.660789 5.356300 6.759284 2.087271 3.638522 3.681955 2.170789 3.222411 4.384409 5.265438 7.030508 1.787351 1.760953 0.000000 5.784602 3.872814 13.882942 4.696981 3.462368 5.560869 4.215461 7.211021 5.021612 2.197657 8.066387 4.192602 2.739627 9.545424 6.699560 4.319751 6.508688 1.098750 10.529678 5.079551 6.734671 5.691918 2.610426 11.984300 4.922608 13.006872 7.421134 7.734192 8.058087 7.819074 9.737183 9.923956 7.701262 3.629292 7.063864 6.786608 7.098123 0.000000 5.024224 5.071888 13.445105 4.247314 2.858697 4.510785 3.130669 6.453281 4.976571 2.173500 7.466292 4.563329 3.308851 8.902542 5.479561 2.983571 6.490403 1.106608 9.998331 5.721089 5.366213 4.284910 3.757271 11.406576 5.890492 12.510028 6.777181 6.750490 7.380068 7.463382 9.172366 9.096065 6.517810 2.296922 6.926072 7.038504 6.960015 1.777542 0.000000 4.984517 5.149967 12.809216 4.207635 2.821861 4.461654 3.078298 6.451633 4.932206 2.169280 7.132883 4.560498 3.336525 8.658460 5.432243 2.933825 6.407330 1.105990 9.532343 5.741596 5.320934 4.240425 3.833390 11.029912 5.943881 11.979677 6.907658 6.921755 6.914353 6.962428 9.034202 8.991570 6.469935 2.254103 7.095115 6.813938 6.734476 1.775039 1.780874 0.000000 5.212931 10.919666 3.616918 6.294642 7.267157 5.643179 6.906780 4.237381 6.760275 8.520683 2.801135 8.120661 8.911274 2.184508 5.348141 7.765208 6.214807 9.610067 1.106444 8.968064 6.425286 7.547895 10.280528 2.184962 10.294463 2.765240 4.795505 4.412755 2.575569 3.137570 3.098972 2.539399 4.567735 8.764862 6.638968 6.744299 5.131287 10.534557 9.944201 9.381173 0.000000 5.253675 10.140730 3.619000 6.034926 7.202542 6.057773 7.202355 4.251439 6.126949 8.307821 2.807509 7.421186 8.413151 2.185417 6.163625 8.276035 5.280651 9.553551 1.106376 8.031176 7.390499 8.349866 9.696152 2.185313 9.354539 2.766671 4.468748 4.765922 3.131475 2.593364 2.538351 3.099094 5.545492 9.201341 5.718223 5.590059 4.188443 10.365867 10.020331 9.429042 1.775885 0.000000 5.294940 3.414015 11.091855 4.160892 4.952769 6.454115 6.326158 5.679164 2.772820 4.709737 6.294822 2.206825 3.471293 7.160645 7.789903 7.611882 2.601562 6.057301 8.091375 1.093120 8.843061 8.767766 3.848341 9.154482 2.141816 10.188676 5.017974 6.592297 7.071611 5.660086 6.665077 7.897112 8.140738 7.851797 2.764537 2.040413 3.623381 6.145367 6.688424 6.703094 8.718461 7.626663 0.000000 4.692266 10.252068 10.024466 5.712247 5.360283 3.414417 3.930695 5.156543 7.099965 6.524017 5.515045 8.018002 7.781921 6.398840 2.171243 3.448175 7.872096 6.680322 7.153152 9.430478 1.095723 2.179769 9.044151 8.260223 10.394790 9.186691 6.161073 4.645698 4.740169 6.260936 7.250320 5.975914 2.500952 4.338324 8.256881 8.812168 7.438243 7.761862 6.354236 6.310522 6.578533 7.757285 9.867600 0.000000 5.293662 9.281832 11.979166 5.759172 4.809047 3.897163 3.436107 6.308701 7.133216 5.533497 6.889441 7.634817 6.955964 8.098678 3.449352 2.173723 8.286347 5.141247 8.926611 9.066200 2.178821 1.095057 7.963856 10.216951 9.746990 11.152589 7.202778 6.075916 6.212162 7.363722 8.838539 7.895286 4.349053 2.488902 8.770559 9.121606 8.125488 6.115420 4.687574 4.648360 8.422069 9.316476 9.748072 2.501465 0.000000 6.283551 2.059036 14.121377 4.951354 4.160043 6.475341 5.340067 7.556106 4.724113 2.770819 8.420422 3.478458 2.201407 9.810773 7.782916 5.832128 6.031061 2.683778 10.808695 3.851065 8.097994 7.242903 1.094624 12.202215 3.294833 13.237005 7.502931 8.222844 8.639769 8.014384 9.800438 10.312962 8.670709 5.338941 6.502951 6.067679 6.832916 1.916723 3.357529 3.467083 10.991741 10.519582 4.940811 9.173874 7.812079 0.000000 6.584874 12.344215 3.199060 7.726336 8.866047 7.154468 8.544986 5.246764 8.051245 10.156357 4.239842 9.473301 10.434772 2.801160 6.770352 9.461738 7.231614 11.351486 2.194926 10.175552 7.906604 9.172703 11.813040 1.107468 11.561985 2.105786 5.459466 5.098080 4.438297 4.788726 3.125294 2.563622 5.792224 10.517765 7.284087 7.811562 6.211958 12.287395 11.558111 11.292331 2.543332 3.102632 9.743142 7.937230 10.055785 12.609399 0.000000 6.619010 11.661730 3.199332 7.517814 8.814850 7.487875 8.787569 5.260030 7.528511 9.979984 4.245602 8.882069 10.013990 2.803504 7.433639 9.887354 6.447345 11.305326 2.195426 9.361051 8.711479 9.845403 11.309281 1.107467 10.734335 2.105751 5.176520 5.408937 4.783995 4.452145 2.571724 3.121190 6.593106 10.886190 6.456932 6.840250 5.459844 12.144609 11.625537 11.333738 3.102751 2.543653 8.780219 8.940956 10.818196 12.201258 1.777897 0.000000 7.211667 2.102096 13.434149 5.874468 6.147932 8.130195 7.612159 7.882223 4.685859 5.337231 8.566051 3.463514 3.897932 9.560180 9.533562 8.672066 4.991935 6.254969 10.466125 2.171028 10.373135 9.993812 3.293763 11.588386 1.095367 12.576735 7.320296 8.754497 9.221634 7.908812 9.123511 10.280226 10.072042 8.604977 5.167623 4.424966 6.008068 5.900510 6.933727 6.995031 11.019198 9.955437 2.479451 11.452639 10.841388 4.154456 12.190271 11.238412 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C23H23N3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-0.242464"
                                 y3="0.640687"
                                 z3="-0.570138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="5.302842"
                                 y3="-2.704666"
                                 z3="0.383859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-8.332044"
                                 y3="-1.511592"
                                 z3="1.54452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.953158"
                                 y3="-0.076008"
                                 z3="-0.306149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.975421"
                                 y3="0.8941"
                                 z3="0.075269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.018475"
                                 y3="2.013982"
                                 z3="-0.335563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.343414"
                                 y3="2.215364"
                                 z3="0.065846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.519681"
                                 y3="0.161645"
                                 z3="-1.12209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.211478"
                                 y3="-1.460355"
                                 z3="-0.35218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.290883"
                                 y3="0.499691"
                                 z3="0.373644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.611114"
                                 y3="-0.076188"
                                 z3="-0.049739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.572647"
                                 y3="-1.864629"
                                 z3="-0.106805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.608647"
                                 y3="-0.89997"
                                 z3="0.253529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.957674"
                                 y3="-0.499313"
                                 z3="-0.676945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.92879"
                                 y3="3.083736"
                                 z3="-0.469478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.785997"
                                 y3="3.533712"
                                 z3="0.338658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.150333"
                                 y3="-2.521739"
                                 z3="-0.606426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.312097"
                                 y3="1.540419"
                                 z3="0.794901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.056982"
                                 y3="-0.716762"
                                 z3="0.38601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.989282"
                                 y3="-3.238509"
                                 z3="-0.211362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.460881"
                                 y3="4.387004"
                                 z3="-0.191156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.881588"
                                 y3="4.61096"
                                 z3="0.210135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.935753"
                                 y3="-1.412728"
                                 z3="0.482287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.407651"
                                 y3="-1.132816"
                                 z3="-0.261982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.310873"
                                 y3="-3.604838"
                                 z3="0.031283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.477187"
                                 y3="-1.344694"
                                 z3="0.72872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.343105"
                                 y3="-0.755881"
                                 z3="-1.704468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.87986"
                                 y3="0.921611"
                                 z3="-1.843372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.746223"
                                 y3="0.850419"
                                 z3="0.541162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.267507"
                                 y3="-0.850695"
                                 z3="0.663801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.819408"
                                 y3="-1.432678"
                                 z3="-1.262099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.29025"
                                 y3="0.276824"
                                 z3="-1.3979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.968814"
                                 y3="2.924644"
                                 z3="-0.771557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.815322"
                                 y3="3.733487"
                                 z3="0.643808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.083453"
                                 y3="-2.809358"
                                 z3="-1.674439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.375852"
                                 y3="-3.440131"
                                 z3="-0.039187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.847671"
                                 y3="-2.196262"
                                 z3="-0.27739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.291803"
                                 y3="1.11109"
                                 z3="1.046105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.472439"
                                 y3="2.283297"
                                 z3="-0.009465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.958597"
                                 y3="2.093461"
                                 z3="1.685067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.20397"
                                 y3="0.211126"
                                 z3="0.970507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.740169"
                                 y3="-1.498039"
                                 z3="1.102463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.277772"
                                 y3="-4.01552"
                                 z3="-0.502772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.147441"
                                 y3="5.235935"
                                 z3="-0.283668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.219467"
                                 y3="5.630616"
                                 z3="0.422946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.745429"
                                 y3="-0.728188"
                                 z3="0.754375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.738967"
                                 y3="-0.354585"
                                 z3="-0.976874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.276517"
                                 y3="-2.066103"
                                 z3="-0.843587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.632623"
                                 y3="-4.648439"
                                 z3="-0.05359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                        </bondArray>
                        <formula concise="C23H23N3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">318.2661999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H23N3/c1-16-20-15-25-13-11-18(20)17(2)23-22(16)19-9-5-6-10-21(19)26(23)14-8-4-3-7-12-24/h5-6,9-11,13,15H,3-4,7-8,14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,19,14,22,21,24,11,16,15,20,26,25,8,23,10,9,12,7,13,6,5,4,3,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.2,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.2/rA:49NN2N1C3C3C3C3CC3C3CC3C3CC3C3CCCC3C3C3C3CC3C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s5s6;s1;s4;s5;s8;s9;s10s12;s11;s6;s7;s9;s10;s14;s12;s15;s16s21;s2s13;s19;s2s20;s3s24;s8;s8;s11;s11;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;s22;s23;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2757717 0.1020931 0.0772354</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= 20503 NPrTT= 104811 LenC2= 16787 LenP2D= 51749.</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= 306 RedAO= T EigKep= 1.17D-04 NBF= 306</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306</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= 284 285 285 286 286 MxSgAt= 49 MxSgA2= 49.</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">-1052.71040674388</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.78185409286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071447348971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.93887829671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.157024203851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.42466512398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.514213172726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.04090032540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.616235201415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.08226199270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041361667308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.08432005403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002058061327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.08457470752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000254653491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.08460552085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030813332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.08461295270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007431847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.08454815829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000064794409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.08456592813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017769835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.08456289758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003030545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.08456616001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003262433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.08456628838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000128370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.08456629006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.08456629027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.08456629028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.08456629028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-1053.08456629</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">1.047606001089e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.635792407789e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.439026563249e+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=      303736 IEndB=      303736 NGot=   939524096 MDV=   939330943</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939330943 LenY=   939236866</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=    49.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     50 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=1111111111111111111111111111111111111111111111111</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= 939523296 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= 700000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 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 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 9.32D+02 1.37D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 147 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 3.37D+02 4.21D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 1.63D+00 9.29D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 1.00D-03 2.12D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">91 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 1.28D-07 2.66D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 2.01D-11 3.10D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 5.42D-15 4.21D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.75D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 697 with 150 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 291.81 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">359.877 -54.558 365.633 20.830 8.933 149.910</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">676.927 -131.483 741.760 62.184 23.227 271.637</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">PT8643.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-10T12:08:06.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="91">-14.05443 -14.01948 -13.98836 -9.95781 -9.95758 -9.95645 -9.95530 -9.95075 -9.93027 -9.93016 -9.92803 -9.92644 -9.92559 -9.92509 -9.92481 -9.92092 -9.91986 -9.91960 -9.91895 -9.91596 -9.91488 -9.91380 -9.90747 -9.90731 -9.90698 -9.89923 -0.91365 -0.85502 -0.84244 -0.79062 -0.78175 -0.76475 -0.74255 -0.73331 -0.70873 -0.69556 -0.68253 -0.66894 -0.66429 -0.64860 -0.60810 -0.60350 -0.58362 -0.57409 -0.55442 -0.54724 -0.53627 -0.51369 -0.49811 -0.47738 -0.47145 -0.46307 -0.45622 -0.44919 -0.43622 -0.42374 -0.42283 -0.41771 -0.40700 -0.40087 -0.39828 -0.39778 -0.38328 -0.38100 -0.37906 -0.37647 -0.37217 -0.37077 -0.36092 -0.34935 -0.34710 -0.34412 -0.33858 -0.33563 -0.32870 -0.32700 -0.32142 -0.31305 -0.30969 -0.30612 -0.30471 -0.29620 -0.29417 -0.29360 -0.27685 -0.26227 -0.24635 -0.22497 -0.20354 -0.19420 -0.17684</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="215">-0.08448 -0.05766 -0.02917 -0.02464 -0.01944 -0.01475 -0.00459 0.04037 0.04932 0.05360 0.06428 0.07424 0.07625 0.08366 0.09452 0.09767 0.10373 0.10549 0.10738 0.11275 0.11518 0.11846 0.12376 0.12567 0.12998 0.13462 0.13644 0.14075 0.14584 0.15073 0.15180 0.15839 0.15918 0.16232 0.16708 0.17386 0.17761 0.18219 0.19074 0.19310 0.19806 0.20289 0.20614 0.21072 0.21368 0.21911 0.22295 0.22886 0.22965 0.23665 0.24088 0.24565 0.25402 0.26038 0.26651 0.26829 0.26979 0.27815 0.28389 0.28484 0.28647 0.29089 0.29558 0.29759 0.30126 0.30615 0.30954 0.32423 0.33184 0.33573 0.34099 0.34452 0.34789 0.34879 0.35204 0.35558 0.35887 0.36375 0.36572 0.37223 0.37574 0.37900 0.38212 0.38837 0.39278 0.39765 0.40241 0.40902 0.41254 0.41619 0.41828 0.42213 0.42974 0.43314 0.43728 0.44273 0.44581 0.44880 0.45471 0.45885 0.46271 0.47572 0.48527 0.49372 0.50451 0.51176 0.51486 0.53407 0.53421 0.54288 0.55228 0.56152 0.56290 0.57369 0.58905 0.59611 0.60416 0.61403 0.62277 0.62513 0.63090 0.63452 0.64340 0.65058 0.65208 0.66561 0.67096 0.70475 0.71409 0.73652 0.76767 0.77581 0.78709 0.79078 0.82989 0.84058 0.85363 0.87337 0.87498 0.90503 0.91401 0.92785 0.93058 0.94006 0.94724 0.96132 0.96316 0.96911 0.97481 0.97788 0.98371 0.99075 1.00178 1.01990 1.02633 1.03771 1.05152 1.07042 1.07718 1.08951 1.09164 1.11550 1.12511 1.13026 1.14038 1.15508 1.16491 1.17957 1.19146 1.19577 1.20458 1.20985 1.24284 1.24726 1.26066 1.27233 1.28703 1.29797 1.30531 1.31707 1.33758 1.35362 1.38661 1.39898 1.42044 1.48046 1.49749 1.51142 1.60500 22.28140 22.43046 22.44831 22.50379 22.51888 22.55915 22.57244 22.58070 22.58876 22.60891 22.61090 22.62600 22.63683 22.64249 22.65402 22.65938 22.68156 22.69087 22.71857 22.74248 22.79073 22.80477 22.85250 31.47805 31.53601 31.55692</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="49">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="49">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 H H H H 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="49">-0.230001 0.009400 -0.014415 -0.002778 0.054814 0.212535 0.152124 -0.482216 0.185981 0.132858 -0.390137 0.363361 0.184454 -0.346822 -0.375307 -0.337700 -0.860778 -0.853110 -0.385543 -0.329245 -0.235687 -0.289066 -0.549805 -0.430061 -0.393451 -0.157110 0.257215 0.229770 0.233788 0.215322 0.198326 0.196038 0.235467 0.244974 0.238211 0.240194 0.242736 0.237981 0.239680 0.240167 0.226723 0.228163 0.226733 0.224690 0.226071 0.248813 0.249138 0.249662 0.237844</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.230001 0.009400 -0.014415 -0.002778 0.054814 0.212535 0.152124 0.004769 0.185981 0.132858 0.058972 0.363361 0.184454 0.047542 -0.139840 -0.092726 -0.139637 -0.135282 0.069343 -0.102512 -0.010997 -0.062996 -0.300992 0.068740 -0.155607 -0.157110</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">-6.40468557e-01 8.45085040e-01 -1.38351198e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.59876902e+02 -5.45581819e+01 3.65633208e+02 2.08295898e+01 8.93301263e+00 1.49909901e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.6847 -4.5932 -0.0006 -0.0003 0.0005 3.2020 15.0417 19.6458 37.0025</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="141">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="141">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="141">14.6248 19.5467 36.9402 50.5911 60.8714 77.8595 94.2384 105.0984 114.5038 119.1843 124.9423 146.6822 170.5994 173.9907 183.4609 199.2414 206.3577 289.7733 300.7695 317.8441 327.5464 331.7443 336.7509 365.2665 372.0759 375.3993 395.9985 421.8321 441.5595 468.9137 472.3275 498.5881 532.5959 560.5001 564.6462 589.0523 596.2966 609.1520 638.3055 663.7486 677.5801 722.4604 730.6040 748.6176 753.3055 758.9456 771.3597 813.3518 816.1482 818.8945 827.5219 847.3133 851.1923 899.0248 918.3388 922.9001 932.9524 950.8993 960.6538 974.0105 985.8476 1002.6787 1016.4203 1031.0294 1035.0936 1038.9846 1040.0862 1058.0044 1065.9325 1070.9372 1072.4522 1089.8379 1104.2856 1118.2663 1146.8228 1165.1494 1185.2501 1197.6443 1228.1166 1232.6485 1234.4267 1252.3414 1278.5157 1287.1169 1291.4621 1296.1571 1307.7917 1315.4154 1332.0661 1335.6115 1355.2065 1359.5257 1371.2164 1373.6626 1396.6798 1400.0476 1406.5630 1413.0476 1414.4062 1432.6424 1448.7377 1464.4347 1465.3716 1467.8667 1471.8480 1473.7172 1476.7268 1477.7019 1483.6197 1493.2159 1497.9018 1513.6570 1569.0932 1585.3750 1593.0296 1601.0224 1623.5207 2199.3823 2954.6170 2974.9036 2980.7800 2983.0037 2986.2281 2993.6863 2998.8709 3000.0427 3034.3790 3042.9569 3050.4458 3063.6649 3067.8417 3088.7072 3107.5499 3119.4533 3129.6736 3135.1085 3137.5109 3144.3329 3160.2126 3166.4246 3184.4732</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="141">6.8422 4.8996 2.7788 3.8677 4.2980 2.3436 3.7405 1.9610 1.7726 2.1467 3.0109 4.4506 4.2511 2.4142 4.5930 1.4583 3.2781 3.5079 3.7534 4.2348 3.8980 3.1874 4.4742 4.2141 3.5381 3.8561 2.8596 3.0281 4.1386 3.4078 4.8483 5.9692 5.5432 4.2238 4.4657 4.2387 5.6855 4.5434 4.5971 4.5677 5.6068 3.4912 1.0759 1.7320 1.4948 1.9326 3.7701 4.6538 2.7647 1.7099 1.4582 2.9718 1.5218 2.5432 1.5886 5.3241 1.3919 1.3859 1.4189 1.3124 3.9710 4.1728 3.1840 2.1164 1.4996 1.5785 3.1725 1.9486 4.4148 2.7917 2.5805 3.0696 2.0653 1.5695 1.6526 1.5126 1.5873 2.1495 1.9706 1.3423 1.5809 1.4510 1.3369 1.3146 1.0597 1.2852 3.0564 1.9676 1.3575 1.9664 2.4124 1.6391 1.7271 2.1235 1.3197 1.9858 1.9309 6.1461 3.0594 2.0135 1.0829 1.9415 1.7383 1.1180 2.3761 1.1679 1.6736 1.1555 1.1129 1.0928 1.3270 1.0816 7.5019 6.6258 6.9830 7.7314 7.5421 12.4345 1.0589 1.0460 1.0415 1.0626 1.0592 1.0670 1.0594 1.0996 1.1006 1.1013 1.0973 1.0904 1.1044 1.0947 1.0944 1.0939 1.0854 1.0867 1.0892 1.0908 1.0970 1.0961 1.0952</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="141">0.0009 0.0011 0.0022 0.0058 0.0094 0.0084 0.0196 0.0128 0.0137 0.0180 0.0277 0.0564 0.0729 0.0431 0.0911 0.0341 0.0822 0.1735 0.2001 0.2521 0.2464 0.2067 0.2989 0.3313 0.2886 0.3202 0.2642 0.3175 0.4754 0.4415 0.6373 0.8743 0.9264 0.7818 0.8389 0.8665 1.1911 0.9933 1.1036 1.1856 1.5167 1.0736 0.3384 0.5719 0.4998 0.6559 1.3217 1.8139 1.0850 0.6756 0.5883 1.2571 0.6496 1.2111 0.7894 2.6718 0.7138 0.7383 0.7715 0.7336 2.2739 2.4718 1.9381 1.3256 0.9466 1.0040 2.0220 1.2852 2.9554 1.8865 1.7487 2.1481 1.4839 1.1564 1.2806 1.2099 1.3138 1.8165 1.7512 1.2017 1.4193 1.3408 1.2876 1.2832 1.0414 1.2721 3.0799 2.0059 1.4192 2.0668 2.6104 1.7850 1.9133 2.3608 1.5168 2.2933 2.2508 7.2304 3.6061 2.4349 1.3391 2.4532 2.1992 1.4192 3.0328 1.4944 2.1503 1.4866 1.4432 1.4356 1.7542 1.4600 10.8823 9.8118 10.4409 11.6763 11.7128 35.4390 5.4464 5.4542 5.4523 5.5709 5.5651 5.6340 5.6136 5.8307 5.9706 6.0080 6.0160 6.0297 6.1242 6.1532 6.2265 6.2717 6.2640 6.2933 6.3175 6.3539 6.4548 6.4749 6.5434</array>
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                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">318.2661999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H23N3/c1-16-20-15-25-13-11-18(20)17(2)23-22(16)19-9-5-6-10-21(19)26(23)14-8-4-3-7-12-24/h5-6,9-11,13,15H,3-4,7-8,14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,19,14,22,21,24,11,16,15,20,26,25,8,23,10,9,12,7,13,6,5,4,3,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.2,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.2/rA:49NN2N1C3C3C3C3CC3C3CC3C3CC3C3CCCC3C3C3C3CC3C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s5s6;s1;s4;s5;s8;s9;s10s12;s11;s6;s7;s9;s10;s14;s12;s15;s16s21;s2s13;s19;s2s20;s3s24;s8;s8;s11;s11;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;s22;s23;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
