<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000229523</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Jan-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="-0.53294"
                        y3="-0.83781"
                        z3="-2.05986"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.72082"
                        y3="-0.46196"
                        z3="0.34991"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.36732"
                        y3="0.09823"
                        z3="-3.2100"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.74023"
                        y3="-0.17321"
                        z3="-2.62849"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.03188"
                        y3="-0.50838"
                        z3="-0.74178"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.48926"
                        y3="-0.3350"
                        z3="-0.72596"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.85981"
                        y3="1.13111"
                        z3="-0.85248"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.15997"
                        y3="-0.96578"
                        z3="0.48008"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.86112"
                        y3="1.49939"
                        z3="-1.76506"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.07463"
                        y3="-2.01012"
                        z3="0.26858"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.23295"
                        y3="2.11856"
                        z3="-0.0794"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.9064"
                        y3="-0.5244"
                        z3="1.78622"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.12971"
                        y3="-0.64245"
                        z3="0.46271"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.2251"
                        y3="2.84129"
                        z3="-1.90364"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.72972"
                        y3="-2.60035"
                        z3="1.35256"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.59919"
                        y3="3.45941"
                        z3="-0.22296"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.56299"
                        y3="-1.11904"
                        z3="2.86723"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.77589"
                        y3="-1.80886"
                        z3="0.01106"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.85839"
                        y3="0.34395"
                        z3="1.15584"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.59345"
                        y3="3.82462"
                        z3="-1.13576"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.47711"
                        y3="-2.15525"
                        z3="2.65377"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.13784"
                        y3="-1.98215"
                        z3="0.25333"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.22121"
                        y3="0.16166"
                        z3="1.38367"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.87284"
                        y3="-0.99944"
                        z3="0.93559"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.33045"
                        y3="-1.19596"
                        z3="1.20057"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.06169"
                        y3="-0.36892"
                        z3="-4.15156"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.10816"
                        y3="1.07332"
                        z3="-3.07152"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.26846"
                        y3="0.60288"
                        z3="-2.06841"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.44136"
                        y3="-0.84142"
                        z3="-3.13991"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.8762"
                        y3="-0.87535"
                        z3="-1.64163"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.36618"
                        y3="0.74064"
                        z3="-2.36025"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.27528"
                        y3="-2.36923"
                        z3="-0.73875"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.46371"
                        y3="1.83992"
                        z3="0.64366"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.1795"
                        y3="0.27032"
                        z3="1.96126"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.00554"
                        y3="3.1204"
                        z3="-2.60981"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.43662"
                        y3="-3.40989"
                        z3="1.18198"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.10974"
                        y3="4.22116"
                        z3="0.38217"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.35693"
                        y3="-0.77468"
                        z3="3.87912"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.20727"
                        y3="-2.57469"
                        z3="-0.51647"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.35255"
                        y3="1.2368"
                        z3="1.51865"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.87799"
                        y3="4.86907"
                        z3="-1.24481"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.9871"
                        y3="-2.61571"
                        z3="3.49685"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.6318"
                        y3="-2.88989"
                        z3="-0.08924"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.78198"
                        y3="0.92511"
                        z3="1.9201"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.87612"
                        y3="-0.24528"
                        z3="1.25925"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.81799"
                        y3="-1.79827"
                        z3="0.42291"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.48241"
                        y3="-1.71727"
                        z3="2.15775"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
               </bondArray>
               <formula concise="C23H22N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">304.25949999999983</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/C23H22N2/c1-18-12-14-21(15-13-18)24-23(25-16-17-25)22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,22H,16-17H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,20,21,14,16,15,17,9,11,10,12,22,23,18,19,3,4,24,7,8,13,6,5,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,23.3,24.2/rA:47NN2CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1s3;s1s2;s5;s6;s6;s7;s8;s7;s8;s2;s9;s10;s11;s12;s13;s13;s14s16;s15s17;s18;s19;s22s23;s24;s3;s3;s4;s4;s6;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18587.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=000229523.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">000229523</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 1 2 2 3 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">3 4 5 5 13 4 26 27 28 29 6 7 8 30 9 11 10 12 14 31 15 32 16 33 17 34 18 19 20 35 21 36 20 37 21 38 22 39 23 40 41 42 24 43 24 44 25 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.4921 1.4908 1.4481 1.2917 1.4249 1.5155 1.0946 1.0936 1.0932 1.0953 1.5311 1.5175 1.5173 1.1314 1.4039 1.402 1.4043 1.4018 1.3973 1.0886 1.3973 1.0881 1.3974 1.0919 1.3976 1.0911 1.4079 1.4087 1.3984 1.0889 1.3982 1.0882 1.3983 1.089 1.3982 1.0886 1.3941 1.09 1.3937 1.0884 1.088 1.0876 1.4041 1.0887 1.4048 1.0886 1.4945 1.0977 1.0978 1.1005</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="82">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">3 4 5 1 1 4 4 26 1 1 3 3 28 1 1 2 5 5 5 7 7 8 6 6 9 6 6 10 7 7 14 8 8 15 7 7 16 8 8 17 2 2 18 9 9 20 10 10 21 11 11 20 12 12 21 13 13 22 13 13 23 14 14 16 15 15 17 18 18 24 19 19 24 22 22 23 24 24 24 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 1 2 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">5 5 13 26 27 26 27 27 28 29 28 29 29 2 6 6 7 8 30 8 30 30 9 11 11 10 12 12 14 31 31 15 32 32 16 33 33 17 34 34 18 19 19 20 35 35 21 36 36 20 37 37 21 38 38 22 39 39 23 40 40 16 41 41 17 42 42 24 43 43 24 44 44 23 25 25 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">121.3653 121.7338 126.1364 115.2326 120.6617 120.4354 120.3294 111.5949 120.8225 115.1206 120.4761 120.6648 111.2859 126.3626 112.2683 121.1367 110.5572 113.5974 106.1011 111.0981 108.0846 107.0715 118.8021 121.6888 119.5085 118.5132 121.9884 119.4924 120.1442 120.2288 119.6233 120.1756 120.3308 119.4929 120.1312 120.0271 119.839 120.115 119.9531 119.9191 122.2344 117.4983 120.038 120.2113 119.8147 119.9737 120.1827 119.8134 120.0038 120.2693 119.7558 119.9744 120.2905 119.701 120.008 119.7104 119.8628 120.4239 119.647 119.8691 120.4807 119.7343 120.1235 120.1415 119.7432 120.1252 120.1313 120.586 119.4838 119.9301 120.6332 119.5069 119.8586 119.3827 120.3102 120.3009 112.3598 112.3143 110.5603 106.9929 107.1649 107.1521</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="112">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">5 5 5 5 3 3 4 4 13 13 5 5 26 26 27 27 1 1 1 2 2 2 5 5 8 8 30 30 5 5 7 7 30 30 6 6 11 11 6 6 9 9 6 6 12 12 6 6 10 10 7 7 31 31 8 8 32 32 7 7 33 33 8 8 34 34 2 2 19 19 2 2 18 18 9 9 35 35 10 10 36 36 11 11 37 37 12 12 38 38 13 13 39 39 13 13 40 40 18 18 43 43 19 19 44 44 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">3 3 4 4 5 5 5 5 5 5 13 13 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="112">26 27 28 29 2 6 2 6 1 6 18 19 28 29 28 29 7 8 30 7 8 30 9 11 9 11 9 11 10 12 10 12 10 12 14 31 14 31 16 33 16 33 15 32 15 32 17 34 17 34 20 35 20 35 21 36 21 36 20 37 20 37 21 38 21 38 22 39 22 39 23 40 23 40 16 41 16 41 17 42 17 42 14 41 14 41 15 42 15 42 24 43 24 43 24 44 24 44 23 25 23 25 22 25 22 25 45 46 47 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="112">136.6371 -2.1596 1.4271 -136.8733 123.4984 -62.0317 50.3071 -135.223 -4.2889 -178.3083 57.1418 -128.3628 -146.7865 0.2082 0.172 147.1667 96.3168 -137.9967 -20.64 -88.8851 36.8014 154.1581 -133.2706 47.0147 99.6483 -80.0664 -17.5457 162.7396 117.3748 -63.525 -117.2267 61.8735 0.5837 179.6839 -179.9563 -0.6568 -0.2353 179.0642 -179.9641 0.6309 0.3231 -179.0819 178.8902 -1.4067 -0.233 179.4701 -178.9341 2.3647 0.1575 -178.5437 -0.0731 179.7246 -179.3768 0.4208 0.0638 179.9395 -179.6418 0.2338 -0.1035 -179.8712 179.3027 -0.4651 0.0875 -179.6674 178.7892 -0.9658 174.342 -5.0468 -0.0174 -179.4062 -175.0123 4.3356 -0.3905 178.9575 0.2939 179.9996 -179.5034 0.2022 0.1816 179.9643 -179.6938 0.0889 -0.2059 -179.9114 179.5614 -0.1442 -0.2575 179.9598 179.4967 -0.286 0.4485 -179.419 179.8338 -0.0337 0.3719 179.9623 -178.972 0.6184 -0.4677 -179.561 179.3992 0.3059 0.0535 179.1469 -179.5356 -0.4421 -151.3054 -30.6137 89.0172 29.6096 150.3013 -90.0678</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">254</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">282</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">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 18915 NPrTT= 96732 LenC2= 16370 LenP2D= 50968.</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= 294 RedAO= T EigKep= 6.83D-04 NBF= 294</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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 23 out of a maximum of 254</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="135">0.00002 0.00073 0.00303 0.00532 0.01056 0.01418 0.01492 0.01521 0.01550 0.01655 0.01900 0.02009 0.02041 0.02065 0.02068 0.02074 0.02080 0.02086 0.02090 0.02097 0.02099 0.02107 0.02110 0.02112 0.02114 0.02115 0.02116 0.02118 0.02119 0.02119 0.02122 0.02128 0.02153 0.02285 0.02612 0.02809 0.03461 0.03725 0.04561 0.05174 0.06127 0.06327 0.06513 0.07120 0.07224 0.09812 0.10703 0.12164 0.15451 0.15836 0.15916 0.15993 0.15997 0.15999 0.16000 0.16000 0.16001 0.16001 0.16002 0.16004 0.16006 0.16008 0.16024 0.16036 0.16114 0.16221 0.17885 0.18355 0.19983 0.21937 0.21996 0.22002 0.22021 0.22034 0.22944 0.23470 0.23577 0.23968 0.24058 0.24828 0.25197 0.25590 0.26443 0.27318 0.28019 0.29307 0.30167 0.30456 0.30907 0.31510 0.32871 0.33382 0.33642 0.33917 0.34032 0.34202 0.34281 0.34428 0.34438 0.34730 0.34847 0.34928 0.34950 0.34963 0.34974 0.34977 0.34991 0.34994 0.35026 0.35034 0.35060 0.35117 0.36220 0.36724 0.39197 0.41034 0.41426 0.41576 0.41692 0.41866 0.42303 0.43728 0.44541 0.44744 0.45262 0.45422 0.45566 0.45853 0.45983 0.46060 0.46189 0.46557 0.47032 0.51619 0.71018</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.15696344D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00569611 0.00006762 0.00000001</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00006522 0.00000014 0.00000014</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="244">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 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 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</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">0.000018 0.000004 0.048997 0.005696</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 NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.092702e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</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="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 1 2 2 3 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">3 4 5 5 13 4 26 27 28 29 6 7 8 30 9 11 10 12 14 31 15 32 16 33 17 34 18 19 20 35 21 36 20 37 21 38 22 39 23 40 41 42 24 43 24 44 25 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.4919 1.4849 1.4148 1.3086 1.4171 1.5343 1.0949 1.0971 1.0964 1.0948 1.5405 1.5416 1.5358 1.1068 1.4192 1.4184 1.4172 1.4169 1.4122 1.0974 1.4137 1.0977 1.4135 1.0954 1.4116 1.0935 1.4258 1.4241 1.4145 1.096 1.413 1.0961 1.4136 1.0962 1.4149 1.096 1.4114 1.0951 1.4073 1.0953 1.0958 1.096 1.4177 1.0974 1.4214 1.0975 1.5192 1.106 1.104 1.1075</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="82">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">3 4 5 1 1 4 4 26 1 1 3 3 28 1 1 2 5 5 5 7 7 8 6 6 9 6 6 10 7 7 14 8 8 15 7 7 16 8 8 17 2 2 18 9 9 20 10 10 21 11 11 20 12 12 21 13 13 22 13 13 23 14 14 16 15 15 17 18 18 24 19 19 24 22 22 23 24 24 24 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 1 2 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">5 5 13 26 27 26 27 27 28 29 28 29 29 2 6 6 7 8 30 8 30 30 9 11 11 10 12 12 14 31 31 15 32 32 16 33 33 17 34 34 18 19 19 20 35 35 21 36 36 20 37 37 21 38 38 22 39 39 23 40 40 16 41 41 17 42 42 24 43 43 24 44 44 23 25 25 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">126.1532 126.2964 126.4797 115.8031 117.9021 119.293 117.6212 115.5704 117.6133 115.9185 117.6802 120.0162 114.9958 126.1314 113.5236 120.3065 111.5077 112.4339 105.7149 113.0128 106.9203 106.6946 118.9049 122.4311 118.6468 119.1182 122.0456 118.8351 120.9108 119.3436 119.7427 120.863 119.4971 119.6391 120.5117 119.1232 120.3645 120.4265 119.613 119.9588 123.9867 117.6882 118.0798 120.0607 119.8738 120.0655 119.9365 119.9243 120.1392 120.4399 119.6383 119.9218 120.4281 119.6862 119.8856 120.4036 119.5167 120.0544 120.8661 118.2546 120.8778 119.4299 120.2447 120.3253 119.5107 120.2291 120.2602 121.6796 119.1083 119.212 121.348 119.3114 119.334 117.5906 121.4749 120.9181 111.5504 111.4857 111.3066 107.8346 107.0076 107.4292</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="111">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">5 5 5 5 3 3 4 4 13 13 5 5 26 26 27 27 1 1 1 2 2 2 5 5 8 8 30 30 5 5 7 7 30 30 6 6 11 11 6 6 9 9 6 6 12 12 6 6 10 10 7 7 31 31 8 8 32 32 7 7 33 33 8 8 34 34 2 2 19 19 2 2 18 18 9 9 35 35 10 10 36 36 11 11 37 37 12 12 38 38 13 13 39 39 13 13 40 40 18 18 43 43 19 19 44 44 22 22 22 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">3 3 4 4 5 5 5 5 5 5 13 13 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="111">26 27 28 29 2 6 2 6 1 6 18 19 28 29 28 29 7 8 30 7 8 30 9 11 9 11 9 11 10 12 10 12 10 12 14 31 14 31 16 33 16 33 15 32 15 32 17 34 17 34 20 35 20 35 21 36 21 36 20 37 20 37 21 38 21 38 22 39 22 39 23 40 23 40 16 41 16 41 17 42 17 42 14 41 14 41 15 42 15 42 24 43 24 43 24 44 24 44 23 25 23 25 22 25 22 25 45 46 47 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="111">133.7332 -9.2539 8.6678 -132.9975 129.1855 -53.0832 49.7617 -132.507 4.4666 -173.1239 39.8313 -145.9794 -148.6595 0.0037 -0.2168 148.4464 98.185 -133.6961 -17.6544 -83.9374 44.1815 160.2233 -143.3023 38.2329 88.8895 -89.5753 -28.2039 153.3313 103.0576 -76.5557 -129.62 50.7667 -12.3938 167.9929 -178.4386 0.939 0.0849 179.4625 178.537 -1.7382 0.0684 179.7932 -179.6165 0.0646 0.0093 179.6904 179.6044 0.0739 -0.01 -179.5405 -0.154 179.8645 -179.5292 0.4893 -0.0529 -179.9935 -179.7336 0.3258 -0.1535 179.9611 -179.8748 0.2397 0.0546 -179.8483 179.5834 -0.3195 174.5846 -3.5881 0.4164 -177.7563 -176.3286 3.2352 -1.7883 177.7755 0.0684 -179.9204 -179.9502 0.061 0.0963 -179.9044 -179.9632 0.036 0.084 -179.9272 179.9691 -0.042 -0.0976 179.9032 179.8052 -0.1941 1.0521 -179.0599 179.2149 -0.897 1.7394 -179.2046 -177.8129 1.243 -1.1273 -179.6663 178.9848 0.4458 -0.2622 178.2854 -179.318 -0.7704 -132.5434 -11.9239 108.012 48.966 169.5854</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
               </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="-0.532941"
                                 y3="-0.837807"
                                 z3="-2.059857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.720818"
                                 y3="-0.461955"
                                 z3="0.349913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.367323"
                                 y3="0.098234"
                                 z3="-3.210002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.740225"
                                 y3="-0.173212"
                                 z3="-2.628485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.031877"
                                 y3="-0.508376"
                                 z3="-0.741784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.48926"
                                 y3="-0.335004"
                                 z3="-0.725963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.85981"
                                 y3="1.131107"
                                 z3="-0.852479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.159969"
                                 y3="-0.965775"
                                 z3="0.480081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.861121"
                                 y3="1.49939"
                                 z3="-1.765058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.074626"
                                 y3="-2.010121"
                                 z3="0.268578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.232945"
                                 y3="2.11856"
                                 z3="-0.079395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.906395"
                                 y3="-0.524403"
                                 z3="1.786222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.129713"
                                 y3="-0.642448"
                                 z3="0.462709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.2251"
                                 y3="2.841286"
                                 z3="-1.903637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.729724"
                                 y3="-2.600349"
                                 z3="1.352564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.599191"
                                 y3="3.459409"
                                 z3="-0.222957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.562986"
                                 y3="-1.119043"
                                 z3="2.867234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.77589"
                                 y3="-1.808859"
                                 z3="0.011062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.858389"
                                 y3="0.343952"
                                 z3="1.155842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.593452"
                                 y3="3.824623"
                                 z3="-1.135758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.477111"
                                 y3="-2.155248"
                                 z3="2.653771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.137844"
                                 y3="-1.982151"
                                 z3="0.253334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.221207"
                                 y3="0.161655"
                                 z3="1.383668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.87284"
                                 y3="-0.99944"
                                 z3="0.935588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.330447"
                                 y3="-1.195963"
                                 z3="1.200571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.06169"
                                 y3="-0.368922"
                                 z3="-4.151555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.108159"
                                 y3="1.073323"
                                 z3="-3.071516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.268462"
                                 y3="0.602882"
                                 z3="-2.06841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.441361"
                                 y3="-0.841417"
                                 z3="-3.139913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.8762"
                                 y3="-0.875345"
                                 z3="-1.641628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.36618"
                                 y3="0.740638"
                                 z3="-2.360248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.275279"
                                 y3="-2.36923"
                                 z3="-0.738754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.463707"
                                 y3="1.839915"
                                 z3="0.643662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.1795"
                                 y3="0.270324"
                                 z3="1.961259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.005535"
                                 y3="3.120402"
                                 z3="-2.609812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.436624"
                                 y3="-3.409887"
                                 z3="1.181981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.109744"
                                 y3="4.221164"
                                 z3="0.382167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.356934"
                                 y3="-0.774684"
                                 z3="3.879119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.207268"
                                 y3="-2.574688"
                                 z3="-0.516474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.352554"
                                 y3="1.2368"
                                 z3="1.51865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.877994"
                                 y3="4.869067"
                                 z3="-1.244813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.987096"
                                 y3="-2.61571"
                                 z3="3.496854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.631797"
                                 y3="-2.889887"
                                 z3="-0.089237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.781978"
                                 y3="0.925108"
                                 z3="1.920095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.876119"
                                 y3="-0.245275"
                                 z3="1.259246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.81799"
                                 y3="-1.798273"
                                 z3="0.422909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.482407"
                                 y3="-1.717268"
                                 z3="2.157754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                        </bondArray>
                        <formula concise="C23H22N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">304.25949999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H22N2/c1-18-12-14-21(15-13-18)24-23(25-16-17-25)22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,22H,16-17H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,20,21,14,16,15,17,9,11,10,12,22,23,18,19,3,4,24,7,8,13,6,5,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,23.3,24.2/rA:47NN2CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1s3;s1s2;s5;s6;s6;s7;s8;s7;s8;s2;s9;s10;s11;s12;s13;s13;s14s16;s15s17;s18;s19;s22s23;s24;s3;s3;s4;s4;s6;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 2.446130 0.000000 1.492125 3.621017 0.000000 1.490825 3.161237 1.515488 0.000000 1.448070 1.291742 2.563708 2.567183 0.000000 2.474142 2.461315 3.131301 3.751712 1.531067 0.000000 3.325604 3.262397 3.403654 4.220865 2.505721 1.517496 0.000000 3.703974 2.927407 4.597394 5.050035 2.550756 1.517322 2.502544 0.000000 4.131471 4.598942 3.804465 4.971467 3.667104 2.515298 1.403943 3.407243 0.000000 4.450895 4.099857 5.328479 5.911852 3.595335 2.511676 3.549628 1.404275 4.061764 0.000000 3.972492 3.265050 4.055031 4.537601 2.989871 2.550240 1.402028 3.268870 2.424003 4.534190 0.000000 4.565184 2.994851 5.524466 5.736794 3.185588 2.553615 3.115385 1.401825 4.197479 2.423915 3.304439 0.000000 2.991853 1.424881 4.140463 3.150772 2.422745 3.821574 4.559771 4.301885 5.870165 5.384548 4.384576 4.249210 0.000000 5.261464 5.617843 4.704936 5.853807 4.814357 3.806425 2.427687 4.616311 1.397272 5.317641 2.796225 5.165453 6.812490 0.000000 5.737725 5.038389 6.699638 7.187495 4.786678 3.804174 4.720440 2.428413 5.223208 1.397336 5.527433 2.796809 6.241652 6.361516 0.000000 5.136755 4.592136 4.907862 5.489463 4.321213 3.829187 2.425945 4.515638 2.795034 5.686323 1.397363 4.472352 5.585704 2.418748 6.613781 0.000000 5.825812 4.189515 6.855747 7.043802 4.486785 3.831275 4.403850 2.425781 5.329466 2.794425 4.575337 1.397603 5.294366 6.235688 2.418630 5.607174 0.000000 3.203509 2.480381 4.451230 3.273401 3.128520 4.572413 5.556871 5.029262 6.773109 5.859638 5.612803 5.169605 1.407851 7.829547 6.689477 6.852061 6.094027 0.000000 4.140650 2.422440 5.032532 3.979809 3.509504 4.785836 5.187906 5.230292 6.525296 6.444344 4.627533 4.884116 1.408683 7.252994 7.218784 5.610453 5.870309 2.439656 0.000000 5.689160 5.618394 5.191787 6.082078 5.081579 4.323155 2.805977 5.074126 2.423711 6.020625 2.424362 5.284320 6.694633 1.398417 6.983060 1.398264 6.361188 7.866457 6.862148 0.000000 6.327279 5.079135 7.364896 7.684484 5.153152 4.322897 5.070462 2.806178 5.767311 2.423263 5.547244 2.424757 6.206915 6.767483 1.398237 6.582288 1.398182 6.797346 6.973403 7.134440 0.000000 4.433475 3.741175 5.526258 4.162417 4.474510 5.944444 6.847412 6.383329 8.073447 7.212540 6.765494 6.403718 2.423063 9.062616 7.968005 7.921553 7.244208 1.394147 2.803976 8.997697 7.986213 0.000000 5.143938 3.702737 5.996520 4.729141 4.745205 6.107917 6.551256 6.542704 7.865328 7.693453 5.976437 6.179015 2.422621 8.569381 8.417062 6.879932 7.061617 2.802840 1.393704 8.136610 8.139122 2.424976 0.000000 5.275750 4.227433 6.220168 4.816487 5.146809 6.608974 7.284572 7.047625 8.564566 8.039191 6.930565 6.848888 2.806386 9.401543 8.760188 7.944227 7.683558 2.430454 2.431301 9.127298 8.602891 1.404069 1.404828 0.000000 6.661062 5.721042 7.529074 6.064473 6.627028 8.099420 8.758458 8.524040 10.027203 9.486141 8.356391 8.284899 4.300812 10.827925 10.158860 9.304734 9.048582 3.798085 3.798490 10.502414 9.960934 2.514529 2.515064 1.494475 0.000000 2.194796 4.550420 1.094609 2.274978 3.412752 3.760489 4.101969 5.171465 4.210556 5.662825 4.944303 6.257374 5.063889 5.114837 7.046234 5.731363 7.530937 5.173749 6.041372 5.807808 7.875693 6.214546 6.944191 7.030202 8.284115 0.000000 2.255411 3.840632 1.093645 2.273026 2.819403 3.064709 2.827675 4.580577 3.076876 5.428055 3.363102 5.420701 4.521359 3.768946 6.795887 4.003857 6.789801 5.111458 5.215644 4.182522 7.385961 6.198314 6.278791 6.720385 8.053324 1.809808 0.000000 2.255591 3.062249 2.274254 1.093179 2.827922 4.099057 4.335913 5.344763 5.216164 6.390453 4.302710 5.792960 2.824298 5.934377 7.611963 5.150163 7.118181 3.224621 3.287987 5.906578 7.932079 3.945565 3.990581 4.286517 5.515596 3.186493 2.622187 0.000000 2.192852 3.909366 2.278045 1.095285 3.415780 4.640408 5.255785 5.855942 5.957006 6.588611 5.623945 6.578015 3.621546 6.870186 7.833165 6.582689 7.823451 3.313080 4.475771 7.151077 8.385776 3.961496 4.963546 4.748344 5.838707 2.628594 3.189194 1.806658 0.000000 2.445462 3.298731 2.905348 3.813844 2.141295 1.131430 2.156125 2.142511 2.573844 2.524446 3.437705 3.445900 4.530984 3.962515 3.921272 4.569404 4.567373 5.024418 5.632837 4.781219 4.759361 6.401924 6.885213 7.225440 8.690797 3.211170 2.994638 4.421032 4.570267 0.000000 4.217211 5.049233 3.882500 5.194463 3.965634 2.711221 2.166791 3.526224 1.088596 3.816072 3.413451 4.574332 6.331418 2.154326 5.007927 3.883552 5.606256 7.060317 7.159994 3.406970 5.791273 8.399689 8.480600 9.042779 10.509730 4.023704 3.351311 5.643876 6.069457 2.312543 0.000000 4.311973 4.559790 5.046186 5.792138 3.794742 2.707047 3.777412 2.167755 4.023810 1.088089 4.974549 3.413610 5.799933 5.339377 2.152568 6.086736 3.882458 6.123143 6.969414 6.243902 3.405253 7.489223 8.191908 8.430397 9.869524 5.175307 5.227198 6.429191 6.385902 2.237028 3.508388 0.000000 3.933512 2.605378 4.309848 4.429102 2.771197 2.767292 2.165629 3.282676 3.415477 4.666944 1.091871 2.996129 3.594537 3.888029 5.557459 2.159424 4.255194 4.920236 3.679206 3.411923 5.392816 5.994566 5.031161 6.051933 7.462388 5.305573 3.810069 4.043554 5.472148 3.819728 4.319286 5.247181 0.000000 4.508856 2.596898 5.400390 5.457771 3.062719 2.771919 3.020081 2.164058 4.268945 3.414250 2.753743 1.091149 3.745624 5.072647 3.887791 3.888085 2.159899 4.875590 4.118090 4.921770 3.412036 6.022026 5.432592 6.268582 7.689470 6.270222 5.207821 5.313875 6.353626 3.844313 4.866024 4.318519 2.170723 0.000000 6.047118 6.628097 5.349356 6.622839 5.740928 4.671227 3.413158 5.445218 2.156611 5.956004 3.885094 6.084086 7.825643 1.088884 6.964445 3.406243 7.074735 8.783753 8.306761 2.159338 7.471079 10.027376 9.611522 10.410019 11.831422 5.576260 4.426425 6.781892 7.585479 4.630059 2.476759 5.845527 4.976875 6.083100 0.000000 6.466969 5.998487 7.394210 7.946646 5.664551 4.667131 5.603537 3.413137 5.938708 2.156082 6.512937 3.884995 7.161903 7.075733 1.088190 7.563868 3.405666 7.480287 8.204219 7.817118 2.158923 8.741986 9.367744 9.619620 10.992344 7.611104 7.545000 8.463187 8.519535 4.577384 5.560584 2.474048 6.605625 4.975951 7.563611 0.000000 5.852784 5.028280 5.664270 6.041266 4.993507 4.704323 3.411071 5.293099 3.884064 6.534721 2.156191 5.012627 5.844253 3.406420 7.371500 1.089038 6.066736 7.183109 5.601556 2.159336 7.171000 8.126186 6.775076 7.959415 9.239669 6.557117 4.779121 5.523547 7.116539 5.536931 4.972565 7.027041 2.481147 4.255295 4.306881 8.363060 0.000000 6.605059 4.693149 7.644554 7.713455 5.208655 4.706693 5.125153 3.410098 6.105928 3.882962 5.030313 2.155422 5.640864 6.875261 3.406037 5.943799 1.088555 6.509782 5.988921 6.808712 2.159220 7.535677 7.097601 7.809259 9.100697 8.396792 7.535479 7.659313 8.502641 5.542552 6.499575 4.970984 4.570407 2.481246 7.745696 4.306270 6.224360 0.000000 2.863941 2.724665 4.217227 3.231997 3.008776 4.327169 5.512435 4.759672 6.621604 5.369678 5.835467 5.140846 2.167571 7.795359 6.224294 7.140421 6.026915 1.090009 3.426231 8.023815 6.522158 2.161210 3.892822 3.419819 4.674370 4.762638 5.019704 3.536835 3.153008 4.563820 6.741974 5.490896 5.288548 5.069857 8.684183 6.908228 7.615361 6.587351 0.000000 4.518927 2.629501 5.253344 4.422873 3.679775 4.718940 4.835022 5.127653 6.167179 6.446663 4.023314 4.616501 2.167082 6.737703 7.193428 4.856900 5.615266 3.424628 1.088428 6.181075 6.839553 3.892291 2.160097 3.419440 4.673665 6.322786 5.210706 3.643614 5.101870 5.686024 6.927911 7.054915 3.010096 3.688548 7.811367 8.233953 4.710152 5.638897 4.323225 0.000000 6.698297 6.626794 6.095482 6.976179 6.134923 5.411113 3.893966 6.126679 3.409643 7.046435 3.410231 6.262643 7.639997 2.160192 7.953866 2.160246 7.270875 8.839588 7.690637 1.087989 8.055985 9.919960 8.914443 9.963380 11.294241 6.672887 5.041478 6.735329 8.030976 5.844598 4.304236 7.266834 4.309395 5.857663 2.488453 8.766968 2.488684 7.640557 9.044327 6.941810 0.000000 7.380292 6.058577 8.444429 8.734288 6.209594 5.410452 6.122147 3.893790 6.774185 3.408974 6.541270 3.410153 7.107401 7.715228 2.159735 7.513066 2.159751 7.651126 7.816687 8.054888 1.087612 8.771344 8.919392 9.363273 10.664909 8.940855 8.473406 8.970145 9.408499 5.821404 6.779104 4.302071 6.356695 4.309274 8.378227 2.488258 8.045078 2.488560 7.380964 7.677648 8.929468 0.000000 4.989489 4.624226 6.070731 4.710551 5.220793 6.663346 7.674105 7.081978 8.844091 7.764726 7.712317 7.201445 3.408233 9.892887 8.489856 8.897002 7.977563 2.150133 3.892674 9.918875 8.591750 1.088728 3.413201 2.163829 2.723673 6.613892 6.860627 4.658531 4.277951 6.987297 9.072257 7.950774 6.990875 6.925506 10.820369 9.171840 9.151752 8.310493 2.481980 4.980943 10.859728 9.339194 0.000000 6.082944 4.569730 6.818416 5.581053 5.630625 6.922278 7.200205 7.337555 8.504535 8.548058 6.449929 6.844950 3.408184 9.077773 9.230385 7.192682 7.682716 3.891449 2.149888 8.493668 8.845305 3.412500 1.088613 2.163653 2.722942 7.798754 6.989391 4.725438 5.848314 7.762657 9.205859 9.101732 5.475707 5.997471 10.127179 10.213698 6.923987 7.595468 4.981423 2.482018 9.178596 9.587503 4.314413 0.000000 7.183554 6.225879 7.902949 6.441821 7.135614 8.598178 9.092319 9.098192 10.344279 10.154478 8.551994 8.802736 4.829139 11.025666 10.864575 9.367630 9.614874 4.562306 4.062024 10.581724 10.619890 3.395106 2.688797 2.164866 1.097729 8.702212 8.323121 5.746579 6.274955 9.242031 10.907678 10.561916 7.655064 8.102571 12.029455 11.747293 9.191972 9.612142 5.511580 4.767229 11.294668 11.341750 3.721473 2.488362 0.000000 6.825574 6.242322 7.642374 6.142925 7.005118 8.513017 9.247275 9.016655 10.456910 9.896088 8.967243 8.921674 4.828815 11.304954 10.618939 9.945315 9.717962 4.063041 4.561223 11.073466 10.540080 2.691793 3.392294 2.164390 1.097831 8.283499 8.272159 5.715804 5.723998 8.983488 10.858607 10.175929 8.142988 8.402706 12.269452 11.394728 9.954107 9.857604 4.769069 5.509304 11.884731 11.263535 2.496669 3.715335 1.764835 0.000000 7.345600 6.167658 8.336852 6.912343 7.174822 8.589176 9.314898 8.835722 10.631879 9.746365 8.901970 8.481330 4.793158 11.467825 10.281818 9.888276 9.092875 4.284267 4.287885 11.132430 9.981476 3.032153 3.040162 2.144685 1.100477 9.102254 8.863872 6.403194 6.720301 9.220111 11.110729 10.199375 7.949498 7.917951 12.495186 11.092445 9.800941 9.054585 5.115025 5.117681 11.940451 10.592964 3.138274 3.151205 1.768923 1.768860 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3010374 0.1487756 0.1237497</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="294">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.8844 1.3159 -2.3599</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8430</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-136.1210 -139.2754 -136.6587</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.1604 -4.2751 2.6244</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.2307 -1.9237 0.6930 -1.1604 -4.2751 2.6244</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-56.9457 75.9297 1.7487 15.6389 -14.0971 -6.2989 21.0566 16.6816 1.8839 -23.8024</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7524.7474 -2625.6301 -2209.9170 -537.1751 -15.9491 -469.5515 502.5481 201.2558 497.2066 -1592.7844 -1594.4493 -869.9955 113.5036 33.0115 -205.3319</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>
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                                 id="a1"
                                 x3="-0.539358"
                                 y3="-0.799047"
                                 z3="-2.053317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.749467"
                                 y3="-0.277353"
                                 z3="0.309119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.28493"
                                 y3="-0.091641"
                                 z3="-3.342014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.69958"
                                 y3="-0.196353"
                                 z3="-2.757211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.043146"
                                 y3="-0.423311"
                                 z3="-0.782833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.485501"
                                 y3="-0.23508"
                                 z3="-0.750856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.874893"
                                 y3="1.250712"
                                 z3="-0.882663">
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                              </property>
                           </atom>
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                                 x3="3.035757"
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                                 z3="-1.624082">
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                                 y3="2.289219"
                                 z3="-0.263359">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
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                                 y3="-0.367464"
                                 z3="1.762621">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="-2.131829"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.44983"
                                 y3="2.937228"
                                 z3="-1.744568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="-2.816663"
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                                 y3="3.636034"
                                 z3="-0.385686">
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                                 y3="-1.031327"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="-2.792344"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a19"
                                 x3="-2.876326"
                                 y3="0.279911"
                                 z3="1.347312">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a20"
                                 x3="2.703469"
                                 y3="3.966683"
                                 z3="-1.124801">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a21"
                                 x3="3.350551"
                                 y3="-2.257332"
                                 z3="2.658923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.147815"
                                 y3="-1.932748"
                                 z3="0.169359">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-4.235185"
                                 y3="0.022096"
                                 z3="1.6074">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a24"
                                 x3="-4.900904"
                                 y3="-1.091468"
                                 z3="1.026712">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="-6.35766"
                                 y3="-1.3827"
                                 z3="1.344553">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-0.006599"
                                 y3="-0.728225"
                                 z3="-4.188265">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="0.211005"
                                 y3="0.886101"
                                 z3="-3.301742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.140813"
                                 y3="0.710018"
                                 z3="-2.325929">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="-2.418526"
                                 y3="-0.902012"
                                 z3="-3.185824">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.869872"
                                 y3="-0.7500"
                                 z3="-1.65207">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a31"
                                 x3="3.622989"
                                 y3="0.797228"
                                 z3="-2.100526">
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                              </property>
                           </atom>
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                                 id="a32"
                                 x3="2.869879"
                                 y3="-2.590734"
                                 z3="-0.730461">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a33"
                                 x3="0.234118"
                                 y3="2.034581"
                                 z3="0.307985">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a34"
                                 x3="1.540161"
                                 y3="0.57623"
                                 z3="1.92246">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.350387"
                                 y3="3.181731"
                                 z3="-2.319438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.943565"
                                 y3="-3.76623"
                                 z3="1.201323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.960588"
                                 y3="4.427326"
                                 z3="0.098322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.61062"
                                 y3="-0.593543"
                                 z3="3.85592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a39"
                                 x3="-2.23214"
                                 y3="-2.345003"
                                 z3="-0.779102">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.36169"
                                 y3="1.119587"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.021293"
                                 y3="5.011297"
                                 z3="-1.217422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.81881"
                                 y3="-2.769623"
                                 z3="3.507173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.630814"
                                 y3="-2.809695"
                                 z3="-0.280024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.787961"
                                 y3="0.685769"
                                 z3="2.284522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.985436"
                                 y3="-0.478497"
                                 z3="1.23751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.76916"
                                 y3="-2.160841"
                                 z3="0.678257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.478746"
                                 y3="-1.739705"
                                 z3="2.385893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                        </bondArray>
                        <formula concise="C23H22N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">304.25949999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H22N2/c1-18-12-14-21(15-13-18)24-23(25-16-17-25)22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,22H,16-17H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,20,21,14,16,15,17,9,11,10,12,22,23,18,19,3,4,24,7,8,13,6,5,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,23.3,24.2/rA:47NN2CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1s3;s1s2;s5;s6;s6;s7;s8;s7;s8;s2;s9;s10;s11;s12;s13;s13;s14s16;s15s17;s18;s19;s22s23;s24;s3;s3;s4;s4;s6;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 2.428459 0.000000 1.491944 3.685248 0.000000 1.484864 3.211176 1.534338 0.000000 1.414756 1.308644 2.591886 2.587171 0.000000 2.472755 2.473947 3.141512 3.764532 1.540524 0.000000 3.376470 3.262298 3.537676 4.287748 2.547782 1.541615 0.000000 3.672186 2.959480 4.582571 5.057776 2.556864 1.535774 2.566383 0.000000 4.322609 4.643419 4.100538 5.187216 3.775002 2.550624 1.419187 3.386895 0.000000 4.300804 4.027508 5.188699 5.778535 3.503065 2.546584 3.712750 1.417156 4.201330 0.000000 3.942014 3.234228 4.142257 4.519201 3.001991 2.594940 1.418393 3.439732 2.440491 4.777356 0.000000 4.642257 3.172360 5.627948 5.887228 3.308037 2.583684 3.107033 1.416908 4.030616 2.439839 3.469535 0.000000 2.986708 1.417137 4.252618 3.266405 2.434339 3.827926 4.593642 4.283186 5.970041 5.203634 4.387127 4.401493 0.000000 5.474368 5.673205 5.066983 6.112381 4.941563 3.861294 2.463259 4.633919 1.412233 5.509001 2.824840 5.012822 6.941152 0.000000 5.605848 4.994922 6.580028 7.075392 4.725654 3.857319 4.896644 2.462141 5.339726 1.413650 5.826445 2.825838 6.064854 6.539628 0.000000 5.176323 4.589187 5.097358 5.553089 4.376908 3.888750 2.458813 4.672204 2.816567 5.960261 1.413525 4.573615 5.635214 2.442198 6.943721 0.000000 5.868151 4.329281 6.928296 7.160841 4.577995 3.876615 4.449406 2.454841 5.202004 2.815392 4.806584 1.411638 5.387466 6.123115 2.442921 5.791611 0.000000 3.091851 2.510031 4.374771 3.209898 3.089921 4.555562 5.557975 5.018251 6.845693 5.642980 5.577429 5.374511 1.425821 7.925971 6.490446 6.858172 6.254612 0.000000 4.264956 2.431444 5.370583 4.296355 3.613716 4.867551 5.337539 5.229271 6.745714 6.281826 4.765451 5.004662 1.424118 7.526042 7.017194 5.814851 5.896164 2.443896 0.000000 5.838686 5.656034 5.506047 6.275545 5.189690 4.390683 2.849854 5.169410 2.448812 6.275065 2.453786 5.246402 6.803985 1.414547 7.260758 1.413618 6.387782 7.936041 7.130059 0.000000 6.281973 5.123675 7.342900 7.686739 5.169767 4.381153 5.198728 2.845776 5.767499 2.447145 5.841797 2.453087 6.148364 6.810583 1.412973 6.874767 1.414866 6.769119 6.850687 7.312567 0.000000 4.387087 3.782676 5.535458 4.192104 4.475866 5.955092 6.893053 6.370655 8.200436 6.968190 6.775216 6.605747 2.462063 9.225183 7.712878 7.982754 7.383591 1.411360 2.810715 9.133358 7.907514 0.000000 5.266332 3.731680 6.333573 5.052410 4.846110 6.193040 6.711405 6.541281 8.110183 7.497910 6.120567 6.317997 2.462761 8.876550 8.168847 7.102129 7.096723 2.817973 1.407342 8.436207 7.990299 2.428376 0.000000 5.347445 4.290938 6.433711 5.036644 5.226729 6.684258 7.419093 7.061007 8.787531 7.825691 7.036065 7.045824 2.877679 9.677042 8.505171 8.117278 7.789748 2.470533 2.466248 9.382983 8.491752 1.417727 1.421409 0.000000 6.763047 5.809109 7.778740 6.318987 6.731959 8.198960 8.925821 8.551336 10.290801 9.268009 8.496142 8.497768 4.396791 11.153085 9.882918 9.519928 9.161035 3.866373 3.857975 10.808222 9.835746 2.562626 2.558797 1.519203 0.000000 2.201557 4.580567 1.094919 2.279690 3.419251 3.779594 4.287564 5.121586 4.606137 5.467528 5.080302 6.312750 5.115187 5.599474 6.850339 5.992742 7.539432 5.017085 6.316192 6.226672 7.777699 6.131022 7.213435 7.161156 8.448455 0.000000 2.227405 3.913368 1.097066 2.262422 2.850274 3.064051 2.958616 4.595474 3.360461 5.365015 3.471504 5.538132 4.659386 4.137862 6.765695 4.224253 6.900074 5.065245 5.613625 4.521220 7.434208 6.244499 6.679430 6.984118 8.359598 1.854541 0.000000 2.217262 3.139144 2.262607 1.096448 2.840033 4.064999 4.301309 5.357781 5.297939 6.285341 4.179544 5.966467 3.058583 6.045969 7.548350 5.090115 7.280909 3.307726 3.770766 5.959500 7.988053 4.151955 4.508959 4.701452 5.969397 3.176745 2.552306 0.000000 2.196462 3.923083 2.287647 1.094781 3.412616 4.649224 5.326557 5.833438 6.197626 6.397215 5.598301 6.701467 3.675101 7.159230 7.645662 6.643940 7.898867 3.179392 4.706999 7.361170 8.323473 3.912814 5.208572 4.893215 6.022637 2.617724 3.182014 1.848021 0.000000 2.442907 3.306145 2.816473 3.777413 2.126485 1.106829 2.143563 2.135486 2.616704 2.561522 3.421660 3.441810 4.529814 4.012540 3.970929 4.576761 4.584442 4.991986 5.708188 4.818713 4.800950 6.397582 6.963620 7.289436 8.779086 3.154981 2.854836 4.321034 4.556958 0.000000 4.458190 5.106807 4.195618 5.454189 4.082472 2.730590 2.178228 3.423653 1.097369 3.869059 3.435003 4.323848 6.441624 2.176302 5.009890 3.913910 5.365260 7.152180 7.375384 3.441367 5.661882 8.543450 8.723556 9.273809 10.781188 4.456408 3.618350 5.768867 6.369080 2.380849 0.000000 4.072221 4.419516 4.797759 5.542628 3.631278 2.732402 3.971129 2.178329 4.280783 1.097682 5.200718 3.435111 5.531923 5.650055 2.176716 6.375543 3.913062 5.768608 6.751045 6.571371 3.439495 7.105677 7.923030 8.106819 9.534805 4.868210 5.076365 6.208665 6.070240 2.288597 3.731291 0.000000 3.768748 2.512464 4.255905 4.255782 2.703330 2.799726 2.173531 3.517426 3.431842 4.916911 1.095442 3.354420 3.507191 3.920274 5.899340 2.182546 4.670928 4.803181 3.719399 3.447258 5.801687 5.912720 5.070822 6.054519 7.496920 5.282737 3.788096 3.785799 5.278901 3.777751 4.337789 5.423942 0.000000 4.692824 2.928118 5.611747 5.743878 3.290070 2.794250 2.904426 2.175879 3.980888 3.431979 2.806704 1.093458 4.109390 4.761118 3.919271 3.832748 2.174860 5.291707 4.463626 4.704705 3.442232 6.459212 5.810417 6.713486 8.157632 6.437005 5.399535 5.622836 6.629553 3.826861 4.535574 4.340024 2.537531 0.000000 6.310866 6.699484 5.766003 6.942996 5.887328 4.726799 3.452714 5.428024 2.176600 6.123645 3.920843 5.870713 7.979676 1.096021 7.099820 3.437667 6.879119 8.909667 8.607613 2.180745 7.440911 10.226019 9.955672 10.725826 12.203325 6.145210 4.834183 6.945869 7.952720 4.696472 2.502576 6.167504 5.016272 5.716617 0.000000 6.284382 5.915475 7.212814 7.762674 5.568290 4.724628 5.813099 3.451885 6.125560 2.178448 6.834527 3.921876 6.914006 7.338828 1.096055 7.941446 3.438860 7.177798 7.931171 8.169862 2.180146 8.360444 9.022652 9.241724 10.574354 7.340363 7.473540 8.336544 8.241784 4.641088 5.641819 2.503275 6.943159 5.015312 7.799708 0.000000 5.847595 5.010262 5.814490 6.050535 5.031163 4.768089 3.448066 5.487636 3.912738 6.835950 2.175357 5.195018 5.870848 3.436999 7.754186 1.096183 6.349188 7.163298 5.786444 2.178498 7.546737 8.157903 6.977064 8.104078 9.426890 6.774215 4.966144 5.414247 7.113780 5.540341 5.010082 7.320207 2.509372 4.300503 4.346011 8.789148 0.000000 6.699529 4.895913 7.774727 7.903739 5.346914 4.755710 5.137776 3.444662 5.915212 3.911412 5.240319 2.174051 5.832448 6.673536 3.436823 6.084134 1.096029 6.796005 6.096114 6.753656 2.179104 7.814132 7.231867 8.042098 9.346645 8.460313 7.692830 7.905103 8.658731 5.559780 6.199870 5.009080 5.014244 2.500504 7.444094 4.346214 6.484695 0.000000 2.622806 2.767259 3.929094 2.968709 2.912834 4.274742 5.459634 4.757885 6.630857 5.160582 5.750557 5.373061 2.184216 7.817856 6.063523 7.084649 6.242065 1.095112 3.439009 8.019795 6.556991 2.177004 3.912894 3.457545 4.738761 4.380570 4.772075 3.425517 2.812343 4.486938 6.775124 5.108164 5.142464 5.482910 8.731958 6.639375 7.538423 6.928446 0.000000 4.696459 2.617979 5.700509 4.814821 3.816534 4.824924 5.030564 5.123879 6.423710 6.317575 4.236998 4.673905 2.169033 7.059155 7.010306 5.146579 5.568901 3.430867 1.095325 6.517151 6.687738 3.905616 2.182331 3.460690 4.739377 6.718697 5.742332 4.178638 5.405152 5.788216 7.165441 6.904706 3.143562 3.940666 8.154449 8.001161 4.996601 5.637051 4.337104 0.000000 6.865643 6.672238 6.440883 7.195638 6.254168 5.486421 3.945668 6.228132 3.442978 7.317302 3.447326 6.222444 7.765204 2.182496 8.252054 2.182521 7.294087 8.923961 7.984095 1.095814 8.244235 10.076658 9.248146 10.248954 11.636652 7.136956 5.409191 6.810076 8.272451 5.891284 4.347446 7.619116 4.353854 5.632266 2.515600 9.151279 2.513704 7.571108 9.050184 7.306757 0.000000 7.334566 6.108037 8.421617 8.735952 6.230894 5.477140 6.261995 3.941783 6.780165 3.442065 6.857128 3.446170 7.043864 7.764347 2.181073 7.833153 2.183111 7.622132 7.667431 8.250878 1.096010 8.678046 8.733251 9.219669 10.495762 8.832940 8.528887 9.036045 9.337480 5.873247 6.648839 4.346265 6.794498 4.347217 8.345694 2.515101 8.460838 2.513300 7.427412 7.493228 9.137864 0.000000 4.891552 4.671692 5.970788 4.643075 5.195608 6.652791 7.692483 7.063625 8.942129 7.496678 7.695806 7.417735 3.449804 10.023414 8.217459 8.927251 8.142607 2.168659 3.907955 10.021210 8.523186 1.097392 3.426067 2.175503 2.767230 6.402361 6.799478 4.772233 4.120334 6.955845 9.189634 7.517395 6.890597 7.375389 10.987191 8.753817 9.153218 8.628774 2.493723 5.002654 10.981865 9.259623 0.000000 6.250772 4.597745 7.248418 5.977902 5.757776 7.029780 7.398908 7.337665 8.792600 8.361116 6.642690 6.956864 3.450593 9.442660 8.972020 7.479099 7.675621 3.915441 2.167356 8.860552 8.662413 3.426417 1.097505 2.180232 2.761532 8.170543 7.499076 5.316412 6.169275 7.866698 9.486050 8.858222 5.563027 6.339418 10.532601 9.860688 7.198926 7.671045 5.010349 2.506905 9.589486 9.354738 4.338187 0.000000 7.244599 6.307907 8.125176 6.631567 7.230506 8.704575 9.273118 9.164458 10.625528 9.989744 8.707953 9.070210 4.915830 11.377818 10.666283 9.608730 9.806722 4.566617 4.179955 10.918563 10.583822 3.362720 2.819804 2.182990 1.105958 8.843391 8.617175 6.130338 6.371964 9.318792 11.194134 10.269454 7.700749 8.617855 12.431816 11.412868 9.407664 9.947542 5.490392 4.927480 11.674723 11.275299 3.644399 2.698267 0.000000 6.937320 6.318268 7.905025 6.431353 7.098807 8.595950 9.423100 8.992981 10.748226 9.593943 9.118126 9.083117 4.913992 11.674252 10.233851 10.190993 9.753527 4.086370 4.643174 11.424897 10.312173 2.680010 3.471247 2.180680 1.103987 8.453855 8.593425 6.220013 5.953469 9.058354 11.156549 9.750916 8.172183 8.836540 12.695417 10.844969 10.172969 10.026677 4.768896 5.613018 12.283572 10.976270 2.431427 3.822098 1.786008 0.000000 7.474473 6.267065 8.595836 7.188455 7.293192 8.690933 9.455650 8.864573 10.849374 9.540845 9.010861 8.679483 4.900637 11.726509 10.010183 10.047697 9.189506 4.459897 4.258512 11.366657 9.846703 3.222348 2.956951 2.181093 1.107476 9.280696 9.164977 6.857118 6.944865 9.326526 11.340592 9.891041 7.976558 8.359497 12.791825 10.683378 9.930203 9.278537 5.330783 5.043647 12.198796 10.409498 3.415676 2.958370 1.779371 1.782615 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2901453 0.1451748 0.1216547</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= 286 286 286 286 286 MxSgAt= 47 MxSgA2= 47.</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 18915 NPrTT= 96732 LenC2= 16308 LenP2D= 50588.</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= 294 RedAO= T EigKep= 7.42D-04 NBF= 294</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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= 286 286 286 286 286 MxSgAt= 47 MxSgA2= 47.</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">-997.330451753899</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.439765266327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.109313512428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.626395081655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.186629815328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.850559581677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.775835499978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.619829353387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.769269771710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.713758984001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093929630614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.714036129482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000277145481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.714171244445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000135114963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.714191355396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020110951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.714191195448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000159949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.714203012967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011817519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.714194533766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008479200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.714204242923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009709157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.714204661581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000418658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.714204662483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.714204662686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.714204662723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.714204662738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-997.714204663</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.934141250132e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.384023501057e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.359707291048e+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=      281480 IEndB=      281480 NGot=   939524096 MDV=   939345987</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939345987 LenY=   939259110</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-3.47932595e-01 5.17723129e-01 -9.28453316e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="47">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="47">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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002312218 0.008060591 0.018999681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009114317 0.005704212 0.006569046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007191673 0.000702759 -0.013508385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011859513 -0.003912959 -0.004687059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002795620 -0.012076486 -0.019118013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002123753 -0.012434288 -0.012019701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001447673 -0.006388296 -0.005073169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002772364 -0.001162662 -0.008383528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002467534 -0.001231375 -0.002225931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000275641 -0.000608348 -0.002679550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005999963 0.000086078 0.007702410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005728565 0.007485759 0.004245764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019294374 0.003108670 -0.000693783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008247411 0.002585526 -0.006731749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007190199 -0.007974245 -0.000719758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004228381 0.006430690 0.005563765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002884185 0.003869377 0.007379467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005548902 -0.005406638 -0.004167777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002502599 0.002738908 0.003254994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002624455 0.010452735 -0.001020006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004995826 -0.004806591 0.007322516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001386267 -0.002818253 -0.000836770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001829339 0.003572887 0.001004926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008327064 -0.000288685 -0.001126169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010855731 -0.001859117 0.002902049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002755492 -0.002596986 -0.001242537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001654552 0.002147651 0.006206455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004946618 0.003223291 0.003732875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002066777 -0.001517403 -0.002274188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005657213 0.007823510 0.011233603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001487618 -0.004667807 -0.002791028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000349805 -0.001165460 -0.005991910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002769594 -0.000918236 -0.000631790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000108582 -0.000183627 0.000346562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003486737 0.001484862 -0.003214035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003625229 -0.004079499 -0.000664548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002088160 0.003444515 0.002596573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000841030 0.001596975 0.004694544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002743762 -0.001832382 -0.001388121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003720925 0.002666371 0.001063835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001398115 0.005145706 -0.000693730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002833569 -0.002546404 0.004386762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003282497 -0.004001028 -0.001669234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003646027 0.003567100 0.002194507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001499416 0.004343793 0.000964423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001237448 -0.003344783 -0.003058911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002473151 -0.002420406 0.004246625</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.019294374</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005513324</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">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">-997.724434118667</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.724598433509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000164314842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.724662546172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064112663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.724672321935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009775763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.724669626334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002695601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.724673049074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003422740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.724673097624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.724673099021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.724673099269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.724673099361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.724673099350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</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">-997.724673099</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.924841928354e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.337966733730e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.337275263334e+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=      281480 IEndB=      281480 NGot=   939524096 MDV=   939345987</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939345987 LenY=   939259110</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">
                  <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="294">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="294">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="294">-14.030219 -13.982174 -9.977125 -9.948117 -9.946713 -9.928983 -9.921368 -9.919145 -9.908061 -9.907747 -9.906632 -9.906324 -9.905923 -9.903648 -9.901018 -9.896890 -9.896376 -9.895958 -9.894577 -9.894296 -9.893611 -9.892206 -9.891636 -9.890863 -9.885742 -0.918247 -0.841508 -0.783570 -0.766951 -0.761839 -0.724285 -0.690279 -0.674004 -0.668310 -0.663996 -0.662807 -0.660604 -0.614060 -0.607199 -0.575704 -0.550234 -0.541883 -0.538450 -0.532969 -0.530809 -0.514550 -0.497530 -0.478808 -0.464308 -0.453749 -0.449326 -0.423027 -0.413756 -0.409204 -0.402162 -0.400392 -0.389982 -0.385262 -0.376300 -0.372692 -0.370380 -0.364585 -0.362398 -0.361710 -0.350358 -0.342276 -0.336283 -0.332009 -0.326737 -0.324442 -0.317511 -0.313034 -0.305904 -0.301222 -0.298028 -0.295492 -0.288691 -0.286413 -0.277942 -0.233658 -0.226616 -0.223911 -0.216384 -0.215280 -0.209131 -0.207387 -0.168414 -0.054383 -0.041940 -0.037364 -0.027226 -0.025900 -0.021811 0.005333 0.042602 0.067698 0.078297 0.084059 0.090587 0.094225 0.101420 0.101459 0.106877 0.110182 0.111624 0.122795 0.128752 0.131877 0.136677 0.138836 0.141198 0.146456 0.147779 0.157303 0.160557 0.163659 0.167820 0.173750 0.179804 0.184939 0.187175 0.191725 0.195955 0.200181 0.206522 0.210621 0.213550 0.215683 0.225754 0.229353 0.236962 0.238785 0.245093 0.250977 0.256852 0.259567 0.263413 0.271145 0.273863 0.281493 0.285734 0.291737 0.296173 0.299176 0.302149 0.309121 0.317808 0.321027 0.325767 0.332931 0.340519 0.344112 0.345272 0.346226 0.352784 0.359853 0.360422 0.362174 0.364103 0.369131 0.372764 0.375158 0.376495 0.382414 0.387920 0.394240 0.398080 0.398875 0.403082 0.406611 0.410147 0.415908 0.420539 0.422015 0.423045 0.429845 0.436430 0.439660 0.444983 0.449953 0.450515 0.455199 0.463306 0.470302 0.477296 0.482797 0.491003 0.499440 0.509363 0.512501 0.519285 0.524001 0.539596 0.546452 0.548378 0.563689 0.582145 0.589437 0.592404 0.615265 0.622754 0.629562 0.638435 0.641743 0.644936 0.646319 0.666136 0.669970 0.671684 0.686663 0.698101 0.707169 0.721096 0.731864 0.740470 0.749003 0.761575 0.779813 0.801487 0.848906 0.863711 0.867743 0.884889 0.892652 0.896211 0.907263 0.917574 0.926323 0.928233 0.933842 0.943802 0.951083 0.962392 0.982737 0.986467 1.010558 1.016008 1.023836 1.035333 1.052271 1.056551 1.064536 1.077052 1.091297 1.104625 1.108207 1.122109 1.130815 1.138774 1.165873 1.180672 1.186244 1.194305 1.207002 1.222341 1.239519 1.266768 1.276867 1.307275 1.311835 1.350585 1.365104 1.387553 1.414164 1.487847 1.512570 1.524753 1.560644 1.579861 22.286591 22.345225 22.388971 22.469372 22.526964 22.551744 22.560164 22.568383 22.575912 22.580682 22.587241 22.592079 22.624409 22.653786 22.666860 22.672910 22.693201 22.704498 22.716605 22.729287 22.780921 22.794744 22.800081 31.523474 31.613364</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="294">22.045703 22.044347 15.956220 15.957250 15.956985 15.956204 15.954966 15.955077 15.954992 15.955755 15.955569 15.956166 15.954767 15.956632 15.954178 15.955600 15.954865 15.956270 15.955722 15.954997 15.955046 15.954388 15.954530 15.954240 15.956258 1.788691 1.897544 1.472637 1.492919 1.524323 1.532556 1.611515 1.603111 1.623979 1.606265 1.617287 1.664017 1.653034 1.576748 1.409715 1.429336 1.493493 1.460892 1.503907 1.525525 1.469432 1.335275 1.282286 0.992699 0.999266 1.105982 1.278899 1.297314 1.316387 1.338924 1.372259 1.368568 1.290962 1.302120 1.196072 1.231150 0.944838 1.185587 1.184586 1.093845 1.308754 1.163489 1.401109 1.269693 1.263268 1.239702 1.164052 1.382899 1.311179 1.369069 1.338829 1.369767 1.377783 1.429471 1.382284 1.142258 1.224969 1.304385 1.135320 1.595549 1.317030 1.610570 1.631308 1.412321 1.431922 1.360942 1.390046 1.470529 1.752337 1.570894 1.565832 1.334910 1.175922 1.340115 1.316811 1.233455 1.322211 1.418501 1.181501 1.564518 1.341796 1.221891 1.240896 1.194299 1.180132 1.134311 1.202672 1.126425 1.298177 1.231101 1.180449 1.298788 1.335612 1.226511 1.284039 1.465583 1.199519 1.486555 1.152361 1.406561 1.063635 1.264416 1.202152 1.054952 1.191770 1.406840 1.380954 1.510511 1.214485 1.364242 1.459014 1.354121 1.334611 1.237617 1.314984 1.433061 1.416966 1.350926 1.639920 1.695596 1.559286 1.570290 1.410160 1.625342 1.698834 1.622501 1.641017 1.480768 1.746770 1.490426 1.822468 1.803588 1.825664 2.011087 1.697852 1.897835 1.846663 1.799025 1.698767 1.708039 2.062075 1.995318 1.623077 1.848676 1.657766 1.730969 2.013228 1.814891 2.049739 1.739723 1.903191 2.101971 2.064854 1.942468 1.744669 1.813954 1.944064 1.939665 1.958517 1.959004 2.120696 1.925041 2.158717 1.933882 2.198042 1.899345 1.993598 1.924706 1.815917 2.484586 1.827894 1.936344 2.452417 2.254595 3.046497 2.086248 2.577141 2.919311 2.823756 2.605259 2.368882 1.995825 2.045441 2.162621 2.086720 2.405197 2.442605 2.371657 2.671997 2.336716 2.194310 2.419487 2.213786 2.301937 2.440227 2.569480 2.469628 2.826132 2.747394 2.926028 2.692712 2.873797 2.920720 2.931340 2.909298 2.869405 2.868586 2.846514 2.996851 2.950413 3.027940 2.788359 2.850706 2.927466 2.978136 2.911439 2.976997 2.623736 2.785468 2.741561 2.744807 2.651747 2.744237 2.849522 2.684519 2.619953 2.736795 2.663452 2.616659 2.677839 2.601145 2.710057 2.630516 2.931817 2.888080 2.949859 2.785733 2.814172 2.939426 2.934460 3.119362 3.015781 4.101425 3.884447 57.409867 57.409202 57.405685 57.407952 57.408599 57.408370 57.406975 57.405255 57.399819 57.393954 57.403883 57.399678 57.399679 57.397845 57.383901 57.395606 57.398981 57.399169 57.396828 57.392263 57.383963 57.382705 57.385031 80.071310 80.068485</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.924841928354D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT16902S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jan  5 11:45:03 2018</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="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">-0.123881 -0.081342 -0.425186 -0.411505 0.051642 -0.520128 0.487622 0.522427 -0.446716 -0.467399 -0.371851 -0.289761 0.284071 -0.231614 -0.234555 -0.249189 -0.270137 -0.360721 -0.404564 -0.252239 -0.249928 -0.399515 -0.388280 0.460768 -0.824891 0.234164 0.258881 0.257993 0.240378 0.220346 0.234538 0.229679 0.259070 0.231157 0.228994 0.225391 0.229146 0.226698 0.261991 0.243986 0.232472 0.228905 0.236090 0.234454 0.223039 0.224057 0.235441</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="82">-9.92898 -9.92137 -9.91914 -9.90806 -9.90775 -9.90663 -9.90632 -9.90592 -9.90365 -9.90102 -9.89689 -9.89638 -9.89596 -9.89458 -9.89430 -9.89361 -9.89221 -9.89164 -9.89086 -9.88574 -0.91825 -0.84151 -0.78357 -0.76695 -0.76184 -0.72429 -0.69028 -0.67400 -0.66831 -0.66400 -0.66281 -0.66060 -0.61406 -0.60720 -0.57570 -0.55023 -0.54188 -0.53845 -0.53297 -0.53081 -0.51455 -0.49753 -0.47881 -0.46431 -0.45375 -0.44933 -0.42303 -0.41376 -0.40920 -0.40216 -0.40039 -0.38998 -0.38526 -0.37630 -0.37269 -0.37038 -0.36459 -0.36240 -0.36171 -0.35036 -0.34228 -0.33628 -0.33201 -0.32674 -0.32444 -0.31751 -0.31303 -0.30590 -0.30122 -0.29803 -0.29549 -0.28869 -0.28641 -0.27794 -0.23366 -0.22662 -0.22391 -0.21638 -0.21528 -0.20913 -0.20739 -0.16841</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="294">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="294">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="294">1.15949 0.83061 0.84826 0.77991 0.95950 1.12752 0.91018 0.13362 0.37867 0.00413 1.15957 0.83043 0.86404 0.76129 0.97211 0.93152 1.07191 -0.02471 0.31048 0.19823 1.17431 0.81428 0.74933 0.62217 0.88406 0.92899 0.82553 0.11198 0.20323 0.10918 1.17431 0.81426 0.75071 0.61538 0.84432 0.93204 0.86177 0.06607 0.19806 0.14552 1.17448 0.81397 0.77247 0.37633 0.91113 0.76974 0.83876 -0.03345 0.20331 0.09341 1.17423 0.81384 0.71085 0.80093 0.86282 0.88107 0.91491 0.10954 0.07919 0.15311 1.17443 0.81387 0.75334 0.42650 0.87010 0.88707 0.81241 -0.09135 -0.18039 0.08938 1.17441 0.81388 0.75453 0.40505 0.80563 0.87460 0.89369 0.10560 -0.11506 -0.23555 1.17439 0.81403 0.75131 0.55500 0.86882 0.92760 0.81548 0.15692 0.13707 0.22966 1.17439 0.81403 0.75132 0.55451 0.80796 0.87739 0.92713 0.20653 0.14101 0.20478 1.17438 0.81400 0.75146 0.56181 0.89303 0.91266 0.81129 0.23172 -0.01055 0.24719 1.17439 0.81397 0.75512 0.55139 0.80170 0.90298 0.90647 0.19241 0.21449 0.01972 1.17438 0.81407 0.76171 0.38758 0.83156 0.89020 0.85728 -0.04630 0.02080 0.07712 1.17442 0.81413 0.75513 0.52756 0.88027 0.91272 0.81041 0.17259 -0.02206 0.20258 1.17441 0.81415 0.75450 0.52262 0.80576 0.89145 0.90824 0.21788 0.17793 -0.03626 1.17441 0.81411 0.75384 0.53427 0.86986 0.92775 0.80624 0.08523 0.08790 0.18600 1.17441 0.81412 0.75448 0.52668 0.79792 0.87655 0.93087 0.17054 0.05065 0.14559 1.17436 0.81404 0.75123 0.53006 0.90878 0.87569 0.83562 0.06052 0.16329 0.21991 1.17438 0.81403 0.75135 0.55170 0.91485 0.87565 0.82276 0.07172 0.22738 0.19469 1.17442 0.81416 0.75469 0.54057 0.86470 0.93358 0.80452 0.07624 0.12652 0.15745 1.17442 0.81417 0.75488 0.53582 0.80417 0.87764 0.92052 0.20091 0.08170 0.08047 1.17440 0.81404 0.75113 0.55213 0.90741 0.87702 0.82464 0.13234 0.19431 0.19467 1.17439 0.81406 0.75073 0.54803 0.91092 0.87152 0.82950 0.09648 0.13104 0.22034 1.17441 0.81408 0.75599 0.39100 0.88595 0.86536 0.82246 -0.10086 -0.08887 0.04363 1.17420 0.81432 0.72339 0.72919 0.87698 0.92615 0.92534 0.15766 0.24336 0.24168 0.51420 0.24638 0.51078 0.23429 0.51115 0.23412 0.51322 0.24003 0.51412 0.26394 0.51623 0.25324 0.51713 0.25900 0.51250 0.21338 0.51646 0.23888 0.51613 0.25879 0.51660 0.26183 0.51629 0.25849 0.51649 0.26229 0.51529 0.22160 0.51465 0.24530 0.51593 0.25583 0.51630 0.25900 0.51694 0.25635 0.51649 0.25803 0.50900 0.26734 0.51146 0.26641 0.50754 0.26029</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">-0.131902 -0.074859 -0.423046 -0.402433 0.079845 -0.500493 0.444667 0.523220 -0.430276 -0.459046 -0.386970 -0.332658 0.231598 -0.227742 -0.230678 -0.239616 -0.241804 -0.333509 -0.398527 -0.246854 -0.244704 -0.422088 -0.347022 0.436855 -0.812281 0.239421 0.254931 0.254734 0.246748 0.221946 0.230532 0.223877 0.274120 0.244659 0.225079 0.221574 0.225221 0.221223 0.263110 0.240047 0.228246 0.224699 0.226702 0.225482 0.223664 0.222134 0.232176</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.22663359e-01 3.72749484e-01 -1.12049515e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.5660 0.9474 -2.8480</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0544</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-137.2768 -138.3431 -135.1623</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.8503 -3.2819 3.8887</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.3494 -1.4157 1.7651 -0.8503 -3.2819 3.8887</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-53.5276 64.5107 3.2075 22.9491 -9.3216 -2.1410 15.0415 6.7263 -0.1702 -24.3976</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7566.1785 -2784.3850 -2291.2321 -553.5099 -2.1170 -594.2330 507.0688 272.3685 543.4667 -1632.8192 -1593.5541 -919.9079 113.2177 66.7659 -247.6308</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-997.7246731</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.335E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.803E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.2597404,-1.0525641,1.3123045,-0.6322071,-2.440002,2.891185</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C23H22N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2226634 0.3727495 -1.1204951</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-0.53935823"
                        y3="-0.79904696"
                        z3="-2.05331706">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000003045 -0.000011875 -0.000012034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000005014 0.000002582 -0.000009012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000025129 -0.000000949 0.000008255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000014189 0.000000005 -0.000007966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000015743 0.000007506 0.000011943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000017122 -0.000006651 -0.000006069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000005402 0.000002385 0.000017209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000029186 -0.000019193 -0.000014695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000011346 0.000014175 -0.000008076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000010051 0.000014172 -0.000002337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000000807 -0.000020082 -0.000015614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000009084 0.000007985 0.000011262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000010374 0.000014743 0.000011758</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003677 -0.000022085 -0.000005741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000003234 -0.000004637 0.000015322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000010581 0.000013620 -0.000009336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000007266 0.000013425 -0.000001494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000017388 -0.000009300 -0.000003762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000004174 0.000002118 -0.000006115</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000012272 0.000006406 0.000003869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000005970 -0.000001331 -0.000006462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000012627 0.000000990 -0.000006520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002341 -0.000001692 -0.000007272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000006754 0.000018082 0.000029738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000010533 -0.000004454 0.000005834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000009949 -0.000004960 0.000003493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000008564 -0.000005360 -0.000001651</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000007033 -0.000003227 0.000002636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000007447 -0.000002326 0.000006432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000008567 -0.000001447 0.000000990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001615 -0.000006760 -0.000002670</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001075 -0.000002479 0.000000117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001842 0.000005787 -0.000000674</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000002107 0.000001111 -0.000003144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000000673 -0.000001694 -0.000005199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000619 0.000000551 0.000002629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000001931 -0.000000930 -0.000004245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000001839 0.000002665 0.000001907</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000000667 -0.000001827 0.000003911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000004688 0.000000610 0.000000270</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000002275 -0.000001074 -0.000008088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000000838 0.000002266 0.000003816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000000725 -0.000005903 0.000005953</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000000618 -0.000001518 0.000005295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000002451 0.000003622 -0.000003083</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000005339 0.000000678 -0.000001382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">-0.000003649 0.000006270 0.000000003</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.7494667"
                        y3="-0.27735262"
                        z3="0.30911852"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.28492969"
                        y3="-0.09164126"
                        z3="-3.34201411"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.69957976"
                        y3="-0.19635273"
                        z3="-2.75721126"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.04314645"
                        y3="-0.42331104"
                        z3="-0.78283261"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.48550059"
                        y3="-0.23508009"
                        z3="-0.75085612"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.87489262"
                        y3="1.25071206"
                        z3="-0.8826633"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.13525413"
                        y3="-0.92090039"
                        z3="0.45995826"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.03575664"
                        y3="1.59245012"
                        z3="-1.62408202"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.81622386"
                        y3="-2.14962028"
                        z3="0.27325506"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.13340545"
                        y3="2.28921949"
                        z3="-0.26335887"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.06888025"
                        y3="-0.36746371"
                        z3="1.76262084"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.13182889"
                        y3="-0.54984134"
                        z3="0.46111268"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.44983014"
                        y3="2.93722808"
                        z3="-1.74456786"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.42065652"
                        y3="-2.81666283"
                        z3="1.3632656"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.54472036"
                        y3="3.6360336"
                        z3="-0.38568593"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.67150335"
                        y3="-1.03132687"
                        z3="2.8529659"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.79234432"
                        y3="-1.67014882"
                        z3="-0.12334831"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.87632574"
                        y3="0.27991067"
                        z3="1.34731214"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.70346854"
                        y3="3.96668302"
                        z3="-1.1248008"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.3505509"
                        y3="-2.25733156"
                        z3="2.65892267"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.14781505"
                        y3="-1.93274833"
                        z3="0.16935898"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.2351846"
                        y3="0.02209607"
                        z3="1.60739999"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.90090368"
                        y3="-1.09146761"
                        z3="1.02671239"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.3576599"
                        y3="-1.3826997"
                        z3="1.34455332"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.00659915"
                        y3="-0.72822471"
                        z3="-4.18826517"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.21100451"
                        y3="0.88610144"
                        z3="-3.30174234"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.1408134"
                        y3="0.71001786"
                        z3="-2.32592936"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.4185256"
                        y3="-0.90201152"
                        z3="-3.18582383"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.86987226"
                        y3="-0.75000003"
                        z3="-1.65207032"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.6229889"
                        y3="0.79722779"
                        z3="-2.10052589"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.86987878"
                        y3="-2.59073373"
                        z3="-0.73046144"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.23411797"
                        y3="2.03458095"
                        z3="0.30798509"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.54016131"
                        y3="0.57623048"
                        z3="1.9224605"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.35038737"
                        y3="3.1817313"
                        z3="-2.31943831"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.94356461"
                        y3="-3.76623039"
                        z3="1.20132325"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.96058828"
                        y3="4.42732611"
                        z3="0.09832219"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.61062004"
                        y3="-0.59354264"
                        z3="3.85592045"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.23213953"
                        y3="-2.34500305"
                        z3="-0.77910223"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.36169026"
                        y3="1.11958728"
                        z3="1.82671807"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.02129264"
                        y3="5.01129686"
                        z3="-1.21742195"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.81880999"
                        y3="-2.76962346"
                        z3="3.50717333"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.63081388"
                        y3="-2.80969505"
                        z3="-0.28002406"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.78796085"
                        y3="0.68576941"
                        z3="2.28452189"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.9854361"
                        y3="-0.47849675"
                        z3="1.23751044"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.76916041"
                        y3="-2.16084146"
                        z3="0.67825686"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.47874582"
                        y3="-1.73970466"
                        z3="2.38589272"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">304.25949999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H22N2/c1-18-12-14-21(15-13-18)24-23(25-16-17-25)22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,22H,16-17H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,20,21,14,16,15,17,9,11,10,12,22,23,18,19,3,4,24,7,8,13,6,5,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,23.3,24.2/rA:47NN2CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1s3;s1s2;s5;s6;s6;s7;s8;s7;s8;s2;s9;s10;s11;s12;s13;s13;s14s16;s15s17;s18;s19;s22s23;s24;s3;s3;s4;s4;s6;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000229523</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Jan-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">135</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H22N2)]</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="-0.53936"
                        y3="-0.79905"
                        z3="-2.05332"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.74947"
                        y3="-0.27735"
                        z3="0.30912"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.28493"
                        y3="-0.09164"
                        z3="-3.34201"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.69958"
                        y3="-0.19635"
                        z3="-2.75721"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.04315"
                        y3="-0.42331"
                        z3="-0.78283"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.4855"
                        y3="-0.23508"
                        z3="-0.75086"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.87489"
                        y3="1.25071"
                        z3="-0.88266"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.13525"
                        y3="-0.9209"
                        z3="0.45996"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.03576"
                        y3="1.59245"
                        z3="-1.62408"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.81622"
                        y3="-2.14962"
                        z3="0.27326"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.1334"
                        y3="2.28922"
                        z3="-0.26336"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.06888"
                        y3="-0.36746"
                        z3="1.76262"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.13183"
                        y3="-0.54984"
                        z3="0.46111"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.44983"
                        y3="2.93723"
                        z3="-1.74457"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.42066"
                        y3="-2.81666"
                        z3="1.36327"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.54472"
                        y3="3.63603"
                        z3="-0.38569"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.6715"
                        y3="-1.03133"
                        z3="2.85297"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.79234"
                        y3="-1.67015"
                        z3="-0.12335"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.87633"
                        y3="0.27991"
                        z3="1.34731"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.70347"
                        y3="3.96668"
                        z3="-1.1248"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.35055"
                        y3="-2.25733"
                        z3="2.65892"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.14782"
                        y3="-1.93275"
                        z3="0.16936"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.23519"
                        y3="0.0221"
                        z3="1.6074"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.9009"
                        y3="-1.09147"
                        z3="1.02671"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.35766"
                        y3="-1.3827"
                        z3="1.34455"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.0066"
                        y3="-0.72823"
                        z3="-4.18827"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.21101"
                        y3="0.8861"
                        z3="-3.30174"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.14081"
                        y3="0.71002"
                        z3="-2.32593"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.41853"
                        y3="-0.90201"
                        z3="-3.18582"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.86987"
                        y3="-0.7500"
                        z3="-1.65207"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.62299"
                        y3="0.79723"
                        z3="-2.10053"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.86988"
                        y3="-2.59073"
                        z3="-0.73046"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.23412"
                        y3="2.03458"
                        z3="0.30799"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.54016"
                        y3="0.57623"
                        z3="1.92246"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.35039"
                        y3="3.18173"
                        z3="-2.31944"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.94357"
                        y3="-3.76623"
                        z3="1.20132"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.96059"
                        y3="4.42733"
                        z3="0.09832"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.61062"
                        y3="-0.59354"
                        z3="3.85592"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.23214"
                        y3="-2.3450"
                        z3="-0.7791"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.36169"
                        y3="1.11959"
                        z3="1.82672"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.02129"
                        y3="5.0113"
                        z3="-1.21742"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.81881"
                        y3="-2.76962"
                        z3="3.50717"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.63081"
                        y3="-2.8097"
                        z3="-0.28002"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.78796"
                        y3="0.68577"
                        z3="2.28452"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.98544"
                        y3="-0.4785"
                        z3="1.23751"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.76916"
                        y3="-2.16084"
                        z3="0.67826"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.47875"
                        y3="-1.73971"
                        z3="2.38589"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
               </bondArray>
               <formula concise="C23H22N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">304.25949999999983</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/C23H22N2/c1-18-12-14-21(15-13-18)24-23(25-16-17-25)22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,22H,16-17H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,20,21,14,16,15,17,9,11,10,12,22,23,18,19,3,4,24,7,8,13,6,5,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,23.3,24.2/rA:47NN2CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1s3;s1s2;s5;s6;s6;s7;s8;s7;s8;s2;s9;s10;s11;s12;s13;s13;s14s16;s15s17;s18;s19;s22s23;s24;s3;s3;s4;s4;s6;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7595.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=000229523-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">000229523</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 0.000043 0.070851 0.025278</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.975624e-05</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">2010.4825733486</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">294</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">688</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">294</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">87</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">87</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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="-0.539358"
                                 y3="-0.799047"
                                 z3="-2.053317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.749467"
                                 y3="-0.277353"
                                 z3="0.309119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.28493"
                                 y3="-0.091641"
                                 z3="-3.342014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.69958"
                                 y3="-0.196353"
                                 z3="-2.757211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.043146"
                                 y3="-0.423311"
                                 z3="-0.782833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.485501"
                                 y3="-0.23508"
                                 z3="-0.750856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.874893"
                                 y3="1.250712"
                                 z3="-0.882663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.135254"
                                 y3="-0.9209"
                                 z3="0.459958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.035757"
                                 y3="1.59245"
                                 z3="-1.624082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.816224"
                                 y3="-2.14962"
                                 z3="0.273255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.133405"
                                 y3="2.289219"
                                 z3="-0.263359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.06888"
                                 y3="-0.367464"
                                 z3="1.762621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.131829"
                                 y3="-0.549841"
                                 z3="0.461113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.44983"
                                 y3="2.937228"
                                 z3="-1.744568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.420657"
                                 y3="-2.816663"
                                 z3="1.363266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.54472"
                                 y3="3.636034"
                                 z3="-0.385686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.671503"
                                 y3="-1.031327"
                                 z3="2.852966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.792344"
                                 y3="-1.670149"
                                 z3="-0.123348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.876326"
                                 y3="0.279911"
                                 z3="1.347312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.703469"
                                 y3="3.966683"
                                 z3="-1.124801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.350551"
                                 y3="-2.257332"
                                 z3="2.658923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.147815"
                                 y3="-1.932748"
                                 z3="0.169359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.235185"
                                 y3="0.022096"
                                 z3="1.6074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.900904"
                                 y3="-1.091468"
                                 z3="1.026712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.35766"
                                 y3="-1.3827"
                                 z3="1.344553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.006599"
                                 y3="-0.728225"
                                 z3="-4.188265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.211005"
                                 y3="0.886101"
                                 z3="-3.301742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.140813"
                                 y3="0.710018"
                                 z3="-2.325929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.418526"
                                 y3="-0.902012"
                                 z3="-3.185824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.869872"
                                 y3="-0.7500"
                                 z3="-1.65207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.622989"
                                 y3="0.797228"
                                 z3="-2.100526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.869879"
                                 y3="-2.590734"
                                 z3="-0.730461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.234118"
                                 y3="2.034581"
                                 z3="0.307985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.540161"
                                 y3="0.57623"
                                 z3="1.92246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.350387"
                                 y3="3.181731"
                                 z3="-2.319438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.943565"
                                 y3="-3.76623"
                                 z3="1.201323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.960588"
                                 y3="4.427326"
                                 z3="0.098322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.61062"
                                 y3="-0.593543"
                                 z3="3.85592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.23214"
                                 y3="-2.345003"
                                 z3="-0.779102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.36169"
                                 y3="1.119587"
                                 z3="1.826718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.021293"
                                 y3="5.011297"
                                 z3="-1.217422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.81881"
                                 y3="-2.769623"
                                 z3="3.507173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.630814"
                                 y3="-2.809695"
                                 z3="-0.280024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.787961"
                                 y3="0.685769"
                                 z3="2.284522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.985436"
                                 y3="-0.478497"
                                 z3="1.23751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.76916"
                                 y3="-2.160841"
                                 z3="0.678257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.478746"
                                 y3="-1.739705"
                                 z3="2.385893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                        </bondArray>
                        <formula concise="C23H22N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">304.25949999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H22N2/c1-18-12-14-21(15-13-18)24-23(25-16-17-25)22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,22H,16-17H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,20,21,14,16,15,17,9,11,10,12,22,23,18,19,3,4,24,7,8,13,6,5,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,23.3,24.2/rA:47NN2CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1s3;s1s2;s5;s6;s6;s7;s8;s7;s8;s2;s9;s10;s11;s12;s13;s13;s14s16;s15s17;s18;s19;s22s23;s24;s3;s3;s4;s4;s6;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 2.428459 0.000000 1.491944 3.685248 0.000000 1.484864 3.211177 1.534338 0.000000 1.414756 1.308645 2.591886 2.587171 0.000000 2.472755 2.473947 3.141512 3.764532 1.540524 0.000000 3.376470 3.262299 3.537676 4.287748 2.547782 1.541615 0.000000 3.672186 2.959480 4.582570 5.057776 2.556863 1.535773 2.566382 0.000000 4.322609 4.643420 4.100538 5.187216 3.775001 2.550624 1.419187 3.386895 0.000000 4.300804 4.027508 5.188700 5.778535 3.503065 2.546584 3.712749 1.417156 4.201330 0.000000 3.942014 3.234228 4.142256 4.519200 3.001990 2.594939 1.418393 3.439732 2.440491 4.777356 0.000000 4.642257 3.172360 5.627948 5.887228 3.308037 2.583684 3.107033 1.416908 4.030617 2.439839 3.469535 0.000000 2.986708 1.417137 4.252618 3.266405 2.434339 3.827926 4.593642 4.283186 5.970041 5.203634 4.387126 4.401493 0.000000 5.474367 5.673205 5.066983 6.112381 4.941562 3.861294 2.463259 4.633918 1.412233 5.509001 2.824840 5.012822 6.941152 0.000000 5.605848 4.994923 6.580029 7.075393 4.725654 3.857319 4.896644 2.462142 5.339726 1.413651 5.826445 2.825838 6.064855 6.539629 0.000000 5.176323 4.589188 5.097358 5.553090 4.376908 3.888750 2.458813 4.672204 2.816567 5.960262 1.413526 4.573616 5.635213 2.442199 6.943722 0.000000 5.868151 4.329281 6.928296 7.160840 4.577995 3.876615 4.449406 2.454841 5.202004 2.815392 4.806584 1.411638 5.387466 6.123115 2.442921 5.791612 0.000000 3.091851 2.510031 4.374771 3.209898 3.089922 4.555562 5.557975 5.018251 6.845693 5.642980 5.577428 5.374511 1.425821 7.925971 6.490447 6.858172 6.254611 0.000000 4.264956 2.431443 5.370583 4.296355 3.613717 4.867552 5.337539 5.229271 6.745715 6.281827 4.765451 5.004662 1.424118 7.526042 7.017195 5.814851 5.896164 2.443896 0.000000 5.838686 5.656035 5.506047 6.275546 5.189690 4.390683 2.849854 5.169410 2.448812 6.275065 2.453787 5.246403 6.803986 1.414547 7.260759 1.413619 6.387782 7.936041 7.130059 0.000000 6.281974 5.123675 7.342900 7.686740 5.169768 4.381154 5.198728 2.845777 5.767499 2.447145 5.841797 2.453088 6.148364 6.810583 1.412973 6.874768 1.414866 6.769119 6.850688 7.312568 0.000000 4.387087 3.782676 5.535458 4.192104 4.475866 5.955092 6.893053 6.370655 8.200436 6.968190 6.775215 6.605747 2.462062 9.225183 7.712878 7.982754 7.383590 1.411360 2.810715 9.133358 7.907514 0.000000 5.266333 3.731680 6.333573 5.052410 4.846111 6.193041 6.711406 6.541281 8.110184 7.497911 6.120567 6.317997 2.462761 8.876550 8.168848 7.102129 7.096723 2.817973 1.407342 8.436208 7.990299 2.428376 0.000000 5.347445 4.290938 6.433711 5.036644 5.226729 6.684259 7.419093 7.061007 8.787532 7.825692 7.036065 7.045824 2.877679 9.677042 8.505172 8.117279 7.789748 2.470533 2.466248 9.382984 8.491753 1.417727 1.421410 0.000000 6.763047 5.809109 7.778740 6.318987 6.731960 8.198960 8.925821 8.551336 10.290801 9.268009 8.496142 8.497768 4.396791 11.153085 9.882919 9.519928 9.161035 3.866373 3.857975 10.808222 9.835747 2.562625 2.558797 1.519203 0.000000 2.201556 4.580568 1.094919 2.279690 3.419251 3.779595 4.287564 5.121585 4.606137 5.467527 5.080302 6.312749 5.115187 5.599473 6.850340 5.992742 7.539432 5.017085 6.316192 6.226672 7.777699 6.131022 7.213436 7.161156 8.448455 0.000000 2.227405 3.913368 1.097066 2.262423 2.850273 3.064051 2.958616 4.595473 3.360461 5.365014 3.471503 5.538131 4.659386 4.137862 6.765695 4.224253 6.900073 5.065245 5.613625 4.521220 7.434208 6.244499 6.679430 6.984118 8.359598 1.854541 0.000000 2.217262 3.139144 2.262606 1.096448 2.840033 4.064999 4.301309 5.357780 5.297939 6.285340 4.179542 5.966467 3.058583 6.045968 7.548350 5.090115 7.280908 3.307726 3.770765 5.959500 7.988053 4.151955 4.508959 4.701453 5.969397 3.176745 2.552306 0.000000 2.196462 3.923083 2.287647 1.094782 3.412616 4.649225 5.326558 5.833438 6.197627 6.397215 5.598301 6.701467 3.675101 7.159231 7.645663 6.643941 7.898867 3.179392 4.707000 7.361171 8.323473 3.912814 5.208572 4.893215 6.022637 2.617725 3.182015 1.848022 0.000000 2.442907 3.306145 2.816473 3.777413 2.126485 1.106829 2.143563 2.135485 2.616705 2.561522 3.421660 3.441809 4.529814 4.012540 3.970930 4.576762 4.584442 4.991986 5.708187 4.818713 4.800950 6.397582 6.963620 7.289436 8.779085 3.154981 2.854835 4.321034 4.556958 0.000000 4.458190 5.106808 4.195618 5.454189 4.082472 2.730590 2.178228 3.423653 1.097369 3.869059 3.435003 4.323849 6.441624 2.176302 5.009890 3.913911 5.365261 7.152180 7.375385 3.441366 5.661883 8.543450 8.723557 9.273809 10.781188 4.456408 3.618350 5.768867 6.369081 2.380850 0.000000 4.072221 4.419516 4.797759 5.542629 3.631278 2.732403 3.971130 2.178329 4.280783 1.097682 5.200718 3.435111 5.531923 5.650055 2.176716 6.375544 3.913062 5.768607 6.751045 6.571371 3.439495 7.105677 7.923030 8.106820 9.534805 4.868211 5.076365 6.208665 6.070240 2.288598 3.731292 0.000000 3.768748 2.512465 4.255905 4.255782 2.703330 2.799726 2.173531 3.517425 3.431843 4.916911 1.095441 3.354421 3.507191 3.920274 5.899340 2.182546 4.670928 4.803181 3.719399 3.447258 5.801688 5.912720 5.070823 6.054519 7.496921 5.282737 3.788096 3.785798 5.278901 3.777750 4.337789 5.423942 0.000000 4.692823 2.928117 5.611746 5.743877 3.290069 2.794249 2.904425 2.175878 3.980888 3.431978 2.806704 1.093458 4.109389 4.761118 3.919271 3.832748 2.174860 5.291706 4.463626 4.704706 3.442232 6.459211 5.810417 6.713486 8.157632 6.437005 5.399534 5.622835 6.629553 3.826860 4.535574 4.340023 2.537531 0.000000 6.310865 6.699484 5.766003 6.942996 5.887327 4.726798 3.452713 5.428023 2.176600 6.123644 3.920843 5.870712 7.979675 1.096020 7.099820 3.437667 6.879119 8.909666 8.607613 2.180744 7.440911 10.226018 9.955672 10.725826 12.203325 6.145209 4.834183 6.945868 7.952721 4.696471 2.502576 6.167504 5.016271 5.716617 0.000000 6.284382 5.915475 7.212814 7.762673 5.568289 4.724627 5.813098 3.451886 6.125560 2.178448 6.834527 3.921876 6.914006 7.338828 1.096055 7.941446 3.438860 7.177798 7.931172 8.169861 2.180146 8.360445 9.022653 9.241725 10.574354 7.340363 7.473539 8.336544 8.241784 4.641088 5.641819 2.503274 6.943159 5.015311 7.799707 0.000000 5.847595 5.010262 5.814490 6.050535 5.031162 4.768088 3.448066 5.487635 3.912739 6.835949 2.175358 5.195018 5.870848 3.436999 7.754186 1.096183 6.349188 7.163298 5.786444 2.178499 7.546738 8.157902 6.977064 8.104078 9.426890 6.774215 4.966144 5.414246 7.113780 5.540341 5.010082 7.320208 2.509372 4.300503 4.346011 8.789148 0.000000 6.699528 4.895912 7.774726 7.903739 5.346913 4.755710 5.137776 3.444662 5.915212 3.911411 5.240319 2.174050 5.832448 6.673536 3.436822 6.084134 1.096028 6.796004 6.096115 6.753656 2.179104 7.814131 7.231867 8.042098 9.346645 8.460312 7.692829 7.905102 8.658731 5.559779 6.199870 5.009080 5.014244 2.500504 7.444094 4.346213 6.484695 0.000000 2.622807 2.767259 3.929095 2.968709 2.912835 4.274743 5.459635 4.757885 6.630857 5.160582 5.750556 5.373061 2.184217 7.817856 6.063524 7.084649 6.242065 1.095112 3.439009 8.019796 6.556992 2.177003 3.912894 3.457545 4.738761 4.380570 4.772075 3.425517 2.812343 4.486938 6.775125 5.108165 5.142465 5.482909 8.731958 6.639375 7.538423 6.928446 0.000000 4.696458 2.617978 5.700508 4.814820 3.816535 4.824924 5.030564 5.123878 6.423710 6.317575 4.236998 4.673904 2.169033 7.059155 7.010306 5.146579 5.568900 3.430867 1.095325 6.517151 6.687738 3.905615 2.182331 3.460691 4.739378 6.718697 5.742332 4.178637 5.405152 5.788215 7.165441 6.904706 3.143562 3.940666 8.154448 8.001160 4.996601 5.637051 4.337103 0.000000 6.865643 6.672239 6.440883 7.195638 6.254168 5.486421 3.945668 6.228132 3.442978 7.317302 3.447327 6.222445 7.765205 2.182496 8.252054 2.182522 7.294088 8.923962 7.984096 1.095814 8.244236 10.076658 9.248147 10.248955 11.636652 7.136957 5.409191 6.810075 8.272452 5.891284 4.347446 7.619116 4.353855 5.632267 2.515600 9.151278 2.513704 7.571108 9.050184 7.306757 0.000000 7.334565 6.108037 8.421617 8.735952 6.230894 5.477139 6.261994 3.941783 6.780165 3.442065 6.857127 3.446170 7.043864 7.764347 2.181072 7.833153 2.183111 7.622131 7.667431 8.250878 1.096009 8.678046 8.733251 9.219669 10.495762 8.832940 8.528886 9.036044 9.337480 5.873247 6.648839 4.346264 6.794498 4.347216 8.345693 2.515101 8.460838 2.513299 7.427412 7.493228 9.137863 0.000000 4.891552 4.671691 5.970788 4.643075 5.195608 6.652791 7.692483 7.063625 8.942130 7.496679 7.695806 7.417735 3.449804 10.023414 8.217459 8.927251 8.142607 2.168660 3.907955 10.021210 8.523186 1.097392 3.426067 2.175503 2.767230 6.402361 6.799478 4.772233 4.120333 6.955844 9.189635 7.517395 6.890597 7.375389 10.987191 8.753818 9.153218 8.628773 2.493723 5.002654 10.981866 9.259623 0.000000 6.250772 4.597745 7.248418 5.977902 5.757777 7.029780 7.398908 7.337665 8.792600 8.361116 6.642690 6.956863 3.450593 9.442660 8.972021 7.479099 7.675621 3.915441 2.167356 8.860553 8.662413 3.426417 1.097505 2.180232 2.761532 8.170543 7.499076 5.316412 6.169275 7.866697 9.486050 8.858223 5.563027 6.339418 10.532601 9.860688 7.198926 7.671045 5.010348 2.506905 9.589487 9.354738 4.338186 0.000000 7.244599 6.307906 8.125176 6.631567 7.230506 8.704575 9.273119 9.164458 10.625528 9.989744 8.707953 9.070210 4.915830 11.377818 10.666284 9.608730 9.806722 4.566617 4.179955 10.918563 10.583822 3.362720 2.819804 2.182989 1.105958 8.843391 8.617175 6.130337 6.371963 9.318791 11.194134 10.269454 7.700749 8.617854 12.431815 11.412868 9.407664 9.947542 5.490391 4.927481 11.674723 11.275299 3.644398 2.698267 0.000000 6.937320 6.318267 7.905024 6.431352 7.098807 8.595949 9.423100 8.992980 10.748226 9.593943 9.118125 9.083116 4.913991 11.674251 10.233851 10.190993 9.753526 4.086369 4.643174 11.424897 10.312172 2.680010 3.471246 2.180679 1.103986 8.453855 8.593425 6.220013 5.953469 9.058354 11.156548 9.750916 8.172183 8.836539 12.695416 10.844969 10.172968 10.026676 4.768895 5.613017 12.283572 10.976269 2.431427 3.822097 1.786007 0.000000 7.474473 6.267065 8.595836 7.188455 7.293193 8.690933 9.455651 8.864573 10.849374 9.540846 9.010861 8.679483 4.900637 11.726510 10.010184 10.047698 9.189506 4.459898 4.258513 11.366658 9.846703 3.222348 2.956951 2.181094 1.107476 9.280697 9.164978 6.857118 6.944865 9.326526 11.340592 9.891042 7.976558 8.359497 12.791825 10.683379 9.930204 9.278537 5.330782 5.043647 12.198797 10.409499 3.415676 2.958370 1.779372 1.782615 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C23H22N2</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="-0.435642"
                                 y3="-0.926401"
                                 z3="1.946205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.775189"
                                 y3="0.156613"
                                 z3="-0.2007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.138553"
                                 y3="-2.192445"
                                 z3="2.487804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.313111"
                                 y3="-2.123235"
                                 z3="1.995794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.009224"
                                 y3="-0.248319"
                                 z3="0.780055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.502283"
                                 y3="0.048555"
                                 z3="0.759436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.27276"
                                 y3="-0.998884"
                                 z3="-0.068702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.810219"
                                 y3="1.492644"
                                 z3="0.337082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.559814"
                                 y3="-1.407185"
                                 z3="0.368191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.169523"
                                 y3="2.439379"
                                 z3="1.328507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.756728"
                                 y3="-1.547881"
                                 z3="-1.270431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.73874"
                                 y3="1.912148"
                                 z3="-1.014411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.189147"
                                 y3="0.077627"
                                 z3="-0.253244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.316448"
                                 y3="-2.339378"
                                 z3="-0.375396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.4527"
                                 y3="3.780324"
                                 z3="0.981971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.511451"
                                 y3="-2.483461"
                                 z3="-2.014164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.020959"
                                 y3="3.250534"
                                 z3="-1.363405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.043452"
                                 y3="0.330203"
                                 z3="0.86001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.792412"
                                 y3="-0.151051"
                                 z3="-1.522846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.793361"
                                 y3="-2.882885"
                                 z3="-1.572026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.379961"
                                 y3="4.190095"
                                 z3="-0.368322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.445263"
                                 y3="0.34156"
                                 z3="0.696509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.192491"
                                 y3="-0.164956"
                                 z3="-1.664965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.050491"
                                 y3="0.08379"
                                 z3="-0.559359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.559741"
                                 y3="0.104563"
                                 z3="-0.73173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.339523"
                                 y3="-2.202516"
                                 z3="3.564075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.860954"
                                 y3="-2.735754"
                                 z3="1.866109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.553328"
                                 y3="-2.616952"
                                 z3="1.046721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.134913"
                                 y3="-2.08448"
                                 z3="2.718073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.842584"
                                 y3="-0.055633"
                                 z3="1.807487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.973876"
                                 y3="-0.982985"
                                 z3="1.291677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.223237"
                                 y3="2.127377"
                                 z3="2.379543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.762626"
                                 y3="-1.240769"
                                 z3="-1.613119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.455408"
                                 y3="1.194031"
                                 z3="-1.788803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.309571"
                                 y3="-2.641124"
                                 z3="-0.02338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.72919"
                                 y3="4.499748"
                                 z3="1.761277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.098484"
                                 y3="-2.899153"
                                 z3="-2.940596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.959541"
                                 y3="3.562494"
                                 z3="-2.412303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.603765"
                                 y3="0.545666"
                                 z3="1.839561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.138081"
                                 y3="-0.308578"
                                 z3="-2.387006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.377327"
                                 y3="-3.607412"
                                 z3="-2.150691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.600051"
                                 y3="5.228164"
                                 z3="-0.642567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.082266"
                                 y3="0.553639"
                                 z3="1.564563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.630381"
                                 y3="-0.356685"
                                 z3="-2.652897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.917548"
                                 y3="-0.782942"
                                 z3="-1.286214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.077787"
                                 y3="0.125827"
                                 z3="0.24293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.887504"
                                 y3="0.996114"
                                 z3="-1.301126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                        </bondArray>
                        <formula concise="C23H22N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">304.25949999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H22N2/c1-18-12-14-21(15-13-18)24-23(25-16-17-25)22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,22H,16-17H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,20,21,14,16,15,17,9,11,10,12,22,23,18,19,3,4,24,7,8,13,6,5,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,23.3,24.2/rA:47NN2CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1s3;s1s2;s5;s6;s6;s7;s8;s7;s8;s2;s9;s10;s11;s12;s13;s13;s14s16;s15s17;s18;s19;s22s23;s24;s3;s3;s4;s4;s6;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2901453 0.1451747 0.1216547</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= 18915 NPrTT= 96732 LenC2= 16308 LenP2D= 50588.</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= 294 RedAO= T EigKep= 7.42D-04 NBF= 294</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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= 286 286 286 286 286 MxSgAt= 47 MxSgA2= 47.</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">-997.362358927602</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.449883207219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087524279617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.616734475527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.166851268307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.943442654700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.673291820826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.653577107782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.710134453082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.721494256129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067917148348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.724381217209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002886961080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.724608584988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000227367779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.724647368943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038783955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.724655656419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008287476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.724663977418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008320999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.724675413909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011436491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.724673476101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001937808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.724675650901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002174801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.724675716041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.724675717154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.724675717393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.724675717401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-997.724675717</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.924841737710e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.337966729929e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.337275307092e+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=      281968 IEndB=      281968 NGot=   939524096 MDV=   939345499</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939345499 LenY=   939258622</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=    47.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     48 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=11111111111111111111111111111111111111111111111</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= 939523328 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= 750000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 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 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 6.07D+02 1.41D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 141 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 1.51D+02 1.81D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 5.06D-01 5.49D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 1.56D-04 7.21D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">97 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 3.12D-08 2.12D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 3.48D-12 9.98D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 2.02D-15 2.37D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 670 with 144 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 266.51 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">322.442 -14.345 235.143 23.547 9.192 241.944</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">533.225 -27.000 393.728 75.034 30.807 540.045</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">PT8375.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jan  5 12:20:15 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="87">-14.03021 -13.98217 -9.97711 -9.94811 -9.94671 -9.92897 -9.92136 -9.91914 -9.90806 -9.90775 -9.90663 -9.90633 -9.90592 -9.90365 -9.90103 -9.89689 -9.89638 -9.89596 -9.89458 -9.89430 -9.89362 -9.89220 -9.89164 -9.89086 -9.88574 -0.91825 -0.84151 -0.78358 -0.76696 -0.76184 -0.72429 -0.69028 -0.67400 -0.66831 -0.66400 -0.66281 -0.66060 -0.61406 -0.60720 -0.57570 -0.55023 -0.54188 -0.53845 -0.53297 -0.53081 -0.51455 -0.49753 -0.47881 -0.46432 -0.45375 -0.44933 -0.42303 -0.41375 -0.40920 -0.40216 -0.40039 -0.38998 -0.38526 -0.37630 -0.37268 -0.37038 -0.36459 -0.36239 -0.36171 -0.35036 -0.34227 -0.33628 -0.33201 -0.32674 -0.32444 -0.31751 -0.31303 -0.30591 -0.30122 -0.29803 -0.29549 -0.28869 -0.28641 -0.27794 -0.23366 -0.22661 -0.22391 -0.21638 -0.21527 -0.20913 -0.20739 -0.16841</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="207">-0.05437 -0.04194 -0.03736 -0.02723 -0.02590 -0.02181 0.00533 0.04260 0.06772 0.07830 0.08406 0.09059 0.09421 0.10142 0.10145 0.10688 0.11018 0.11163 0.12280 0.12876 0.13188 0.13668 0.13884 0.14120 0.14645 0.14778 0.15730 0.16055 0.16366 0.16783 0.17375 0.17980 0.18493 0.18720 0.19172 0.19595 0.20019 0.20653 0.21063 0.21355 0.21571 0.22577 0.22936 0.23696 0.23879 0.24511 0.25100 0.25685 0.25957 0.26342 0.27116 0.27388 0.28151 0.28574 0.29174 0.29619 0.29919 0.30216 0.30912 0.31781 0.32108 0.32574 0.33294 0.34052 0.34411 0.34526 0.34622 0.35279 0.35985 0.36042 0.36216 0.36409 0.36914 0.37276 0.37514 0.37648 0.38241 0.38789 0.39426 0.39809 0.39885 0.40312 0.40661 0.41014 0.41590 0.42050 0.42199 0.42304 0.42984 0.43640 0.43967 0.44498 0.44997 0.45053 0.45523 0.46326 0.47030 0.47730 0.48282 0.49102 0.49947 0.50936 0.51251 0.51929 0.52402 0.53959 0.54648 0.54840 0.56371 0.58214 0.58945 0.59240 0.61526 0.62275 0.62958 0.63845 0.64175 0.64494 0.64631 0.66621 0.67001 0.67172 0.68674 0.69812 0.70720 0.72112 0.73185 0.74048 0.74898 0.76158 0.77981 0.80151 0.84890 0.86371 0.86774 0.88489 0.89265 0.89622 0.90728 0.91757 0.92631 0.92824 0.93385 0.94378 0.95109 0.96239 0.98273 0.98647 1.01056 1.01601 1.02382 1.03535 1.05230 1.05655 1.06461 1.07706 1.09131 1.10463 1.10821 1.12211 1.13083 1.13877 1.16585 1.18067 1.18626 1.19430 1.20701 1.22234 1.23952 1.26674 1.27686 1.30729 1.31183 1.35061 1.36512 1.38757 1.41419 1.48787 1.51256 1.52477 1.56068 1.57990 22.28659 22.34522 22.38897 22.46938 22.52697 22.55175 22.56016 22.56839 22.57592 22.58069 22.58724 22.59208 22.62441 22.65379 22.66686 22.67291 22.69320 22.70450 22.71661 22.72929 22.78092 22.79474 22.80008 31.52348 31.61337</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="47">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="47">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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="47">-0.132078 -0.075101 -0.423089 -0.402414 0.080255 -0.500464 0.444771 0.522966 -0.430360 -0.459153 -0.386975 -0.332482 0.232029 -0.227758 -0.230707 -0.239563 -0.241872 -0.333631 -0.398518 -0.246891 -0.244672 -0.422112 -0.346987 0.436752 -0.812328 0.239441 0.254905 0.254693 0.246734 0.221911 0.230516 0.223971 0.274117 0.244664 0.225083 0.221598 0.225229 0.221249 0.263075 0.240027 0.228264 0.224685 0.226716 0.225485 0.223672 0.222154 0.232193</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">N N 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="25">-0.132078 -0.075101 0.071256 0.099014 0.080255 -0.278553 0.444771 0.522966 -0.199844 -0.235182 -0.112858 -0.087818 0.232029 -0.002675 -0.009109 -0.014334 -0.020624 -0.070556 -0.158490 -0.018627 -0.019987 -0.195396 -0.121502 0.436752 -0.134309</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.10482364e-02 -1.04627006e+00 5.91279554e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.22442348e+02 -1.43450237e+01 2.35142552e+02 2.35466169e+01 9.19157354e+00 2.41943563e+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">-7.0476 -0.0009 -0.0005 0.0008 1.5907 6.9797 18.4207 25.3813 30.3619</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="135">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="135">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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         </module>
      </module>
   </module>
</module>
