<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000225643</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,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="0.80266"
                        y3="0.74789"
                        z3="-0.48368"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-3.8881"
                        y3="-0.50689"
                        z3="-1.79229"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.76865"
                        y3="-0.0486"
                        z3="-0.88551"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.28309"
                        y3="0.27129"
                        z3="0.41181"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-5.1045"
                        y3="-0.42601"
                        z3="-0.89857"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.73205"
                        y3="0.03684"
                        z3="0.40304"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.42375"
                        y3="0.07885"
                        z3="-1.17141"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.43573"
                        y3="0.72097"
                        z3="1.4132"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-6.42277"
                        y3="-0.72801"
                        z3="-1.19147"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.68825"
                        y3="0.19149"
                        z3="1.39574"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.56663"
                        y3="0.53138"
                        z3="-0.1374"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.06483"
                        y3="0.84604"
                        z3="1.13714"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-7.38707"
                        y3="-0.5686"
                        z3="-0.17783"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-7.02665"
                        y3="-0.1174"
                        z3="1.0914"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.22874"
                        y3="-0.36698"
                        z3="0.27156"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.1779"
                        y3="0.50335"
                        z3="-0.19327"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.56956"
                        y3="-0.07335"
                        z3="-0.09318"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.77539"
                        y3="0.22179"
                        z3="0.19086"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.48528"
                        y3="1.59451"
                        z3="-0.98134"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.97993"
                        y3="-1.5209"
                        z3="1.08204"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.85002"
                        y3="1.07004"
                        z3="-0.90735"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.62648"
                        y3="-0.92797"
                        z3="0.35705"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.83171"
                        y3="1.88053"
                        z3="-1.33979"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.01032"
                        y3="-2.3251"
                        z3="1.50005"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.35419"
                        y3="-2.02566"
                        z3="1.13342"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.71942"
                        y3="-1.53366"
                        z3="-2.16866"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.98699"
                        y3="0.14419"
                        z3="-2.68219"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.01822"
                        y3="-0.14713"
                        z3="-2.15523"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.81998"
                        y3="0.97305"
                        z3="2.39953"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.71615"
                        y3="-1.07971"
                        z3="-2.17669"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.41568"
                        y3="0.54336"
                        z3="2.38717"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.39317"
                        y3="1.20837"
                        z3="1.91186"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-8.42822"
                        y3="-0.80234"
                        z3="-0.39429"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.78766"
                        y3="-0.00042"
                        z3="1.86094"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.6576"
                        y3="-0.45533"
                        z3="1.05794"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.69083"
                        y3="2.25363"
                        z3="-1.34513"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.95198"
                        y3="-1.75402"
                        z3="1.36331"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.88502"
                        y3="1.27994"
                        z3="-1.17551"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.64916"
                        y3="-0.68757"
                        z3="0.06869"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.03272"
                        y3="2.75175"
                        z3="-1.96234"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.81857"
                        y3="-3.20283"
                        z3="2.11596"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.1519"
                        y3="-2.68099"
                        z3="1.4791"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
               </bondArray>
               <formula concise="C24H17N"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">302.2634999999998</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/C24H17N/c1-3-10-22-17(6-1)8-5-9-19(22)16-25-21-12-13-24-20(15-21)14-18-7-2-4-11-23(18)24/h1-13,15-16H,14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,13,24,14,23,22,9,21,19,20,10,12,8,2,7,18,17,5,16,3,11,15,6,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2/rA:42N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s3;s4;s5;s6;s1s7;s8s11;s9;s10s13;;s15;s15;s1s16;s16;s15;s17;s17;s19s21;s20;s22s24;s2;s2;s7;s8;s9;s10;s12;s13;s14;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11323.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=000225643.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000225643</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="42">14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="42">2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 2 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 13 13 14 15 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">11 18 3 5 26 27 4 7 6 8 6 9 10 11 28 12 29 13 30 14 31 12 32 14 33 34 16 17 20 18 19 21 22 35 23 36 24 37 23 38 25 39 40 25 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.4289 1.2954 1.5118 1.5116 1.1065 1.1071 1.4318 1.3808 1.4678 1.3867 1.4308 1.3838 1.387 1.4173 1.0878 1.404 1.0881 1.4081 1.0865 1.4069 1.0868 1.4042 1.0875 1.3944 1.0888 1.0886 1.4415 1.4202 1.4319 1.4812 1.3806 1.4314 1.4318 1.1064 1.4224 1.0945 1.3723 1.0909 1.3714 1.0896 1.3718 1.0894 1.0895 1.4248 1.0893 1.0887</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="76">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">11 3 3 3 5 5 26 2 2 4 3 3 6 2 2 6 4 4 5 3 3 11 4 4 12 5 5 13 6 6 14 1 1 7 8 8 11 9 9 14 10 10 13 16 16 17 15 15 18 15 15 21 1 1 16 16 16 23 15 15 24 17 17 23 17 17 25 19 19 21 20 20 25 22 22 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">18 5 26 27 26 27 27 4 7 7 6 8 8 6 9 9 5 10 10 11 28 28 12 29 29 13 30 30 14 31 31 7 12 12 11 32 32 14 33 33 13 34 34 17 20 20 18 19 19 21 22 22 16 35 35 23 36 36 24 37 37 23 38 38 25 39 39 21 40 40 25 41 41 24 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">122.1321 103.0041 111.8668 111.7161 111.9271 111.8333 106.6148 110.1915 128.6823 121.126 108.2751 120.4782 131.2465 110.2245 129.0349 120.7406 108.3047 131.1833 120.5121 117.8684 122.0829 120.0463 118.917 120.9243 120.1586 118.3803 121.3216 120.2981 118.4597 121.0737 120.4665 116.8152 121.7371 121.2795 120.3281 119.5171 120.1428 120.9878 119.172 119.8402 120.9195 119.2441 119.8363 118.7245 122.8488 118.4261 119.4648 119.9307 120.6026 119.7496 119.5195 120.7308 119.9206 125.218 114.8583 120.8981 120.2696 118.8318 120.9442 118.8074 120.2484 120.3936 118.6841 120.9223 120.601 118.5543 120.8447 120.3026 118.6488 121.0485 120.4423 120.8148 118.7429 120.0667 121.0594 118.8739</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="116">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="116">18 18 11 11 5 5 26 26 27 27 3 3 26 26 27 27 2 2 7 7 2 2 4 4 3 3 8 8 3 3 6 6 2 2 9 9 2 2 6 6 4 4 5 5 3 3 28 28 4 4 29 29 5 5 30 30 6 6 31 31 1 1 7 7 9 9 33 33 17 17 20 20 16 16 20 20 16 16 17 17 15 15 19 19 15 15 18 18 15 15 22 22 15 15 21 21 16 16 36 36 15 15 37 37 17 17 38 38 17 17 39 39 20 20 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="116">1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="116">11 11 18 18 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 7 7 7 7 6 6 6 6 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="116">7 12 16 35 4 7 4 7 4 7 6 9 6 9 6 9 6 8 6 8 11 28 11 28 5 10 5 10 12 29 12 29 4 10 4 10 13 30 13 30 14 31 14 31 1 12 1 12 11 32 11 32 14 33 14 33 13 34 13 34 8 32 8 32 10 34 10 34 18 19 18 19 21 22 21 22 24 37 24 37 1 35 1 35 23 36 23 36 23 38 23 38 25 39 25 39 21 40 21 40 25 41 25 41 19 40 19 40 24 42 24 42 22 42 22 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="116">-127.9181 56.7397 -178.6341 2.0426 -0.0989 -179.9732 -120.4734 59.6523 120.0888 -59.7854 0.094 -179.9476 120.4272 -59.6145 -120.0131 59.9452 0.0696 -179.7606 179.9549 0.1247 -179.8751 0.6912 0.2628 -179.1709 -0.0078 179.9922 179.7975 -0.2025 -0.5453 179.5504 179.6692 -0.2351 -0.0569 179.9431 179.9807 -0.0193 -179.9545 0.0171 0.0 179.9716 -179.9758 0.0637 0.0242 -179.9363 -175.5947 -0.2297 3.851 179.216 0.5775 179.319 -179.5175 -0.776 0.0136 179.9907 -179.9583 0.0188 -0.0106 -179.9849 179.9501 -0.0241 174.9439 -3.7897 -0.1917 -178.9253 -0.0085 179.9656 -179.9854 -0.0114 -179.2673 0.2373 1.0137 -179.4817 0.0073 -179.8816 179.7389 -0.15 179.8204 -0.0939 0.1006 -179.8137 -161.4051 17.9857 19.0937 -161.5156 -0.3102 179.4242 179.1887 -1.0769 -0.1841 179.9035 179.7034 -0.209 0.1126 -179.951 -179.7752 0.1612 0.1329 -179.9342 -179.6053 0.3277 -0.0096 -179.955 179.9035 -0.0419 0.1176 -179.8138 -179.972 0.0967 -0.0203 179.9435 -179.9553 0.0086 -0.0316 -179.9963 179.9149 -0.0498</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="116">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">248</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</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">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 17020 NPrTT= 88147 LenC2= 13122 LenP2D= 41199.</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= 284 RedAO= T EigKep= 3.23D-04 NBF= 284</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</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 8 out of a maximum of 248</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="120">0.00311 0.00892 0.01027 0.01329 0.01508 0.01546 0.01583 0.01673 0.01688 0.01711 0.01735 0.01813 0.01848 0.01902 0.01936 0.01967 0.01992 0.02034 0.02043 0.02058 0.02077 0.02085 0.02086 0.02096 0.02104 0.02125 0.02135 0.02140 0.02166 0.02167 0.02176 0.02181 0.02189 0.02233 0.02278 0.03251 0.04203 0.04884 0.07108 0.08521 0.09317 0.14917 0.15962 0.15983 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16008 0.16062 0.16108 0.21999 0.22000 0.22054 0.22079 0.22397 0.22599 0.22679 0.22703 0.23624 0.23836 0.24103 0.24534 0.24664 0.24703 0.24921 0.25007 0.25868 0.28063 0.30168 0.30451 0.32921 0.32977 0.33047 0.34288 0.34795 0.34862 0.34872 0.34882 0.34900 0.34952 0.34967 0.34978 0.35030 0.35051 0.35066 0.35118 0.35208 0.35314 0.35721 0.36204 0.37172 0.38315 0.38741 0.38987 0.39728 0.41126 0.41146 0.41276 0.41609 0.42453 0.42811 0.43567 0.44003 0.44649 0.45606 0.46853 0.46921 0.47649 0.48048 0.48602 0.49076 0.49844 0.52151 0.68237</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.58146066D-07.</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">0.00188173 0.00000304 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000229 0.00000163 0.00000163</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="238">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="238">2.67776 2.48387 2.88144 2.88214 2.09331 2.09334 2.70429 2.64473 2.78299 2.67130 2.70258 2.65575 2.67106 2.69568 2.06887 2.66271 2.07092 2.68024 2.07154 2.67223 2.07102 2.70332 2.07162 2.67903 2.07076 2.07089 2.74668 2.74644 2.71482 2.78502 2.66463 2.70694 2.71185 2.09134 2.68381 2.06845 2.64050 2.06742 2.64276 2.07233 2.63526 2.07232 2.06963 2.70178 2.07044 2.06972 2.12246 1.79668 1.95209 1.95191 1.95284 1.95351 1.85926 1.91731 2.25794 2.10786 1.89697 2.09519 2.29086 1.91944 2.26051 2.10323 1.89437 2.28650 2.10231 2.08627 2.13411 2.06277 2.08221 2.10769 2.09321 2.07687 2.10910 2.09722 2.07384 2.11070 2.09864 2.04366 2.15394 2.08439 2.10975 2.08935 2.08318 2.10390 2.09138 2.08791 2.10622 2.09075 2.08622 2.06835 2.16065 2.05418 2.12372 2.08491 2.07454 2.09019 2.08831 2.10468 2.12369 2.10828 2.05106 2.12104 2.05082 2.11133 2.11825 2.09712 2.06781 2.10624 2.07316 2.10379 2.11227 2.06875 2.10216 2.09563 2.08853 2.09902 2.10547 2.09078 2.08694 2.08789 2.10328 2.09201 -2.59872 0.59584 -3.06287 0.09878 0.00175 -3.12622 -2.09757 1.05765 2.10178 -1.02619 -0.00028 3.14146 2.09854 -1.04291 -2.09920 1.04253 -0.00257 -3.12655 3.12676 0.00278 -3.12859 0.00384 0.02791 -3.12284 0.00237 -3.14028 3.12369 -0.01896 -0.01985 3.10859 -3.13925 -0.01081 -0.00124 3.14128 3.14023 -0.00044 3.14149 -0.00028 0.00006 3.14147 -3.13991 0.00131 0.00051 -3.14145 -3.13196 -0.04114 0.01842 3.10924 0.00618 3.10186 -3.12237 -0.02669 0.00024 3.14158 -3.14117 0.00017 -0.00022 -3.14159 -3.14144 0.00037 3.11179 0.01595 0.02434 -3.07150 -0.00017 3.14121 -3.14151 -0.00013 -3.13024 0.00513 0.01375 -3.13407 -0.00425 3.14005 3.13510 -0.00379 -3.14105 0.00594 0.00292 -3.13328 -3.09428 0.02788 0.05350 -3.10753 -0.00182 3.14105 3.13373 -0.00659 -0.00002 3.14149 3.13884 -0.00284 0.00165 -3.14090 -3.13722 0.00342 -0.00255 3.14154 3.13772 -0.00138 0.00016 -3.14007 3.13645 -0.00378 0.00346 -3.14064 -3.13805 0.00104 0.00150 3.14142 -3.13913 0.00080 -0.00243 3.14082 3.13780 -0.00213</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">0.000130 0.000023 0.008845 0.001882</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.583287e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 2 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 13 13 14 15 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">11 18 3 5 26 27 4 7 6 8 6 9 10 11 28 12 29 13 30 14 31 12 32 14 33 34 16 17 20 18 19 21 22 35 23 36 24 37 23 38 25 39 40 25 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.417 1.3144 1.5248 1.5252 1.1077 1.1077 1.431 1.3995 1.4727 1.4136 1.4301 1.4054 1.4135 1.4265 1.0948 1.409 1.0959 1.4183 1.0962 1.4141 1.0959 1.4305 1.0963 1.4177 1.0958 1.0959 1.4535 1.4534 1.4366 1.4738 1.4101 1.4324 1.435 1.1067 1.4202 1.0946 1.3973 1.094 1.3985 1.0966 1.3945 1.0966 1.0952 1.4297 1.0956 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">11 3 3 3 5 5 26 2 2 4 3 3 6 2 2 6 4 4 5 3 3 11 4 4 12 5 5 13 6 6 14 1 1 7 8 8 11 9 9 14 10 10 13 16 16 17 15 15 18 15 15 21 1 1 16 16 16 23 15 15 24 17 17 23 17 17 25 19 19 21 20 20 25 22 22 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">18 5 26 27 26 27 27 4 7 7 6 8 8 6 9 9 5 10 10 11 28 28 12 29 29 13 30 30 14 31 31 7 12 12 11 32 32 14 33 33 13 34 34 17 20 20 18 19 19 21 22 22 16 35 35 23 36 36 24 37 37 23 38 38 25 39 39 21 40 40 25 41 41 24 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">121.6082 102.9421 111.8467 111.8361 111.8892 111.9279 106.5275 109.8539 129.3703 120.7712 108.6884 120.0453 131.2566 109.9759 129.5179 120.5062 108.5395 131.0069 120.4536 119.5344 122.2756 118.188 119.3016 120.762 119.9322 118.9959 120.8424 120.1617 118.8224 120.9341 120.2434 117.0931 123.4118 119.4265 120.88 119.7109 119.3575 120.5443 119.8273 119.6283 120.6776 119.7911 119.5313 118.5079 123.7963 117.6957 121.6802 119.4564 118.8625 119.759 119.6516 120.5892 121.6783 120.7954 117.5168 121.5264 117.5033 120.9702 121.3665 120.1561 118.4767 120.6787 118.7832 120.5381 121.0242 118.5307 120.4451 120.0708 119.6642 120.2648 120.6344 119.7928 119.5728 119.6272 120.5092 119.8636</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="115">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="115">18 18 11 11 5 5 26 26 27 27 3 3 26 26 27 27 2 2 7 7 2 2 4 4 3 3 8 8 3 3 6 6 2 2 9 9 2 2 6 6 4 4 5 5 3 3 28 28 4 4 29 29 5 5 30 30 6 6 31 31 1 1 7 7 9 9 33 33 17 17 20 20 16 16 20 20 16 16 17 17 15 15 19 19 15 15 18 18 15 15 22 22 15 15 21 21 16 16 36 36 15 15 37 37 17 17 38 38 17 17 39 39 20 20 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="115">1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">11 11 18 18 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 7 7 7 7 6 6 6 6 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="115">7 12 16 35 4 7 4 7 4 7 6 9 6 9 6 9 6 8 6 8 11 28 11 28 5 10 5 10 12 29 12 29 4 10 4 10 13 30 13 30 14 31 14 31 1 12 1 12 11 32 11 32 14 33 14 33 13 34 13 34 8 32 8 32 10 34 10 34 18 19 18 19 21 22 21 22 24 37 24 37 1 35 1 35 23 36 23 36 23 38 23 38 25 39 25 39 21 40 21 40 25 41 25 41 19 40 19 40 24 42 24 42 22 42 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="115">-148.8958 34.1393 -175.4896 5.6598 0.1002 -179.1191 -120.1821 60.5986 120.4231 -58.7962 -0.0158 179.9924 120.2373 -59.7545 -120.2755 59.7326 -0.1474 -179.1384 179.1502 0.1592 -179.2553 0.2198 1.5994 -178.9255 0.1358 -179.9248 178.974 -1.0866 -1.1371 178.1093 -179.8656 -0.6193 -0.071 179.982 179.9217 -0.0253 -180.0056 -0.016 0.0032 179.9929 -179.9039 0.0749 0.0295 -179.9918 -179.4482 -2.3569 1.0553 178.1466 0.3543 177.7234 -178.8984 -1.5293 0.0139 -180.0005 -179.9757 0.0098 -0.0124 180.0002 -179.9912 0.0213 178.2922 0.9139 1.3946 -175.9837 -0.0095 179.978 -179.9951 -0.0076 -179.3496 0.2939 0.7875 -179.569 -0.2432 179.9117 179.6281 -0.217 -179.969 0.3401 0.1671 -179.5238 -177.2894 1.5974 3.0651 -178.0481 -0.1041 179.9691 179.5494 -0.3774 -0.0012 -180.0062 179.8424 -0.1625 0.0943 -179.9602 -179.7495 0.196 -0.1461 -180.0032 179.7782 -0.079 0.0093 -179.9128 179.7053 -0.2168 0.1981 -179.9456 -179.7968 0.0595 0.0857 179.9901 -179.8587 0.0457 -0.1395 179.9555 179.7828</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="115">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="0.802656"
                                 y3="0.747885"
                                 z3="-0.483679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-3.888095"
                                 y3="-0.506891"
                                 z3="-1.792292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.768653"
                                 y3="-0.048598"
                                 z3="-0.885513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.283087"
                                 y3="0.271285"
                                 z3="0.41181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-5.104498"
                                 y3="-0.426009"
                                 z3="-0.898565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.732046"
                                 y3="0.036842"
                                 z3="0.403043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.423749"
                                 y3="0.078847"
                                 z3="-1.17141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.435729"
                                 y3="0.72097"
                                 z3="1.413202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-6.422769"
                                 y3="-0.728011"
                                 z3="-1.191468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.688247"
                                 y3="0.191494"
                                 z3="1.39574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.566631"
                                 y3="0.53138"
                                 z3="-0.137397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.064835"
                                 y3="0.846042"
                                 z3="1.137143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-7.387066"
                                 y3="-0.568595"
                                 z3="-0.177829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-7.026645"
                                 y3="-0.117401"
                                 z3="1.091395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.228737"
                                 y3="-0.366983"
                                 z3="0.271556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.177897"
                                 y3="0.503348"
                                 z3="-0.193274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.569557"
                                 y3="-0.073346"
                                 z3="-0.093183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.775389"
                                 y3="0.221787"
                                 z3="0.190856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.485276"
                                 y3="1.594511"
                                 z3="-0.981342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.97993"
                                 y3="-1.5209"
                                 z3="1.082041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.850017"
                                 y3="1.070044"
                                 z3="-0.907354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.626476"
                                 y3="-0.927971"
                                 z3="0.357054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.831712"
                                 y3="1.880529"
                                 z3="-1.33979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.010325"
                                 y3="-2.325095"
                                 z3="1.500046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.354195"
                                 y3="-2.025657"
                                 z3="1.133424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.719423"
                                 y3="-1.533661"
                                 z3="-2.16866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.986989"
                                 y3="0.144192"
                                 z3="-2.682185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.018224"
                                 y3="-0.14713"
                                 z3="-2.155227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.819984"
                                 y3="0.973052"
                                 z3="2.399534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.716153"
                                 y3="-1.079705"
                                 z3="-2.176686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.41568"
                                 y3="0.543361"
                                 z3="2.387167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.393166"
                                 y3="1.208369"
                                 z3="1.911862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-8.428217"
                                 y3="-0.802343"
                                 z3="-0.394289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.787664"
                                 y3="-0.000416"
                                 z3="1.860939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.657603"
                                 y3="-0.455329"
                                 z3="1.057944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.69083"
                                 y3="2.253634"
                                 z3="-1.34513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.951984"
                                 y3="-1.754019"
                                 z3="1.363305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.885024"
                                 y3="1.279935"
                                 z3="-1.175505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.649156"
                                 y3="-0.68757"
                                 z3="0.068687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.032718"
                                 y3="2.751746"
                                 z3="-1.962338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.818566"
                                 y3="-3.202834"
                                 z3="2.115963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.151901"
                                 y3="-2.680991"
                                 z3="1.479103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                        </bondArray>
                        <formula concise="C24H17N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">302.2634999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H17N/c1-3-10-22-17(6-1)8-5-9-19(22)16-25-21-12-13-24-20(15-21)14-18-7-2-4-11-23(18)24/h1-13,15-16H,14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,13,24,14,23,22,9,21,19,20,10,12,8,2,7,18,17,5,16,3,11,15,6,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2/rA:42N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s3;s4;s5;s6;s1s7;s8s11;s9;s10s13;;s15;s15;s1s16;s16;s15;s17;s17;s19s21;s20;s22s24;s2;s2;s7;s8;s9;s10;s12;s13;s14;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 5.028924 0.000000 3.681047 1.511764 0.000000 4.209791 2.414469 1.431787 0.000000 6.036938 1.511597 2.366174 2.349647 0.000000 5.650202 2.414000 2.350019 1.467829 1.430781 0.000000 2.424348 2.607985 1.380850 2.449644 3.725216 3.664082 0.000000 3.753135 3.727224 2.446868 1.386729 3.712433 2.600293 2.848973 0.000000 7.408509 2.614279 3.729313 3.664246 1.383776 2.446632 5.063756 4.977986 0.000000 6.780384 3.727175 3.712922 2.599861 2.446612 1.386970 4.978844 3.295379 2.842298 0.000000 1.428892 3.853415 2.396863 2.783597 4.699809 4.229341 1.417258 2.435945 6.082062 5.356956 0.000000 2.474716 4.287518 2.791866 2.403559 4.699053 3.826505 2.459029 1.403995 6.050416 4.676670 1.404162 0.000000 8.300495 3.853971 4.701165 4.230333 2.397897 2.784438 6.080093 5.358180 1.408100 2.437179 6.908684 6.610670 0.000000 8.032903 4.279936 4.695039 3.824544 2.783851 2.400584 6.045762 4.677920 2.439052 1.406894 6.607770 6.039329 1.394421 0.000000 3.681215 8.376276 7.099552 7.540196 9.406484 8.970841 5.850770 6.848511 10.757572 9.996112 4.895902 5.499325 11.626241 11.287960 0.000000 2.405390 7.314758 6.012096 6.493404 8.364162 7.946095 4.723568 5.843023 9.730644 9.012809 3.745050 4.459621 10.619216 10.303804 1.441460 0.000000 4.852860 9.618842 8.375807 8.873731 10.710204 10.314136 7.077575 8.184420 12.060294 11.358925 6.166073 6.809856 12.966361 12.651856 1.420231 2.462241 0.000000 1.295371 6.044741 4.677606 5.063541 6.995665 6.513520 3.480041 4.413256 8.367959 7.560326 2.385090 3.058108 9.203870 8.854480 2.524298 1.481169 3.816214 0.000000 2.856728 7.709743 6.466886 7.035804 8.824600 8.477455 5.141195 6.446333 10.178783 9.579796 4.273224 5.074613 11.114517 10.850224 2.443347 1.380641 2.813326 2.486390 0.000000 4.206416 8.437762 7.182083 7.510829 9.362073 8.876155 6.069347 6.804141 10.677718 9.823663 5.135182 5.572711 11.476182 11.095701 1.431892 2.523344 2.450200 2.948079 3.769352 0.000000 5.075346 9.904578 8.690990 9.262386 11.056204 10.712829 7.345738 8.611644 12.407054 11.798628 6.485088 7.214244 13.358058 13.084856 2.466460 2.823346 1.431388 4.304439 2.423332 3.764028 0.000000 6.118186 10.740261 9.517653 9.982016 11.808653 11.399518 8.255665 9.271355 13.142325 12.409048 7.356288 7.931704 14.028350 13.696861 2.463974 3.774153 1.431843 4.988247 4.245157 2.807379 2.488711 0.000000 4.271897 9.052048 7.854518 8.456224 10.209949 9.894550 6.511928 7.857432 11.553780 11.000250 5.692808 6.478783 12.515866 12.268782 2.830428 2.438489 2.432298 3.799396 1.422386 4.261516 1.371434 3.740071 0.000000 5.575199 9.660602 8.449013 8.758204 10.567379 10.084441 7.369730 8.045482 11.853715 10.991066 6.476350 6.862607 12.633126 12.244572 2.440137 3.771633 2.814515 4.320347 4.883275 1.372287 4.245895 2.422876 5.077779 0.000000 6.413045 10.759692 9.550457 9.933472 11.746893 11.300093 8.380788 9.213306 13.051430 12.247652 7.486739 7.955418 13.880370 13.516290 2.830475 4.271401 2.435516 5.186994 5.080211 2.427870 3.741969 1.371788 4.867549 1.424802 0.000000 5.337959 1.106508 2.180789 3.179158 2.181391 3.178921 2.977383 4.422778 2.985307 4.422372 4.281416 4.861909 4.283266 4.855046 8.395775 7.458189 9.629396 6.232325 7.943732 8.357467 9.997217 10.666945 9.244762 9.502330 10.612427 0.000000 5.304580 1.107068 2.179344 3.175600 2.180655 3.175731 2.976056 4.417157 2.985967 4.418822 4.280737 4.859922 4.282568 4.852612 8.745515 7.593370 9.903425 6.439362 7.799425 8.967370 10.038621 11.091986 9.087705 10.224485 11.234198 1.774962 0.000000 2.628826 2.915014 2.164690 3.448819 4.284228 4.513432 1.087847 3.936573 5.520449 5.876491 2.176224 3.439224 6.682057 6.829536 5.785172 4.677586 6.903356 3.666671 4.969188 6.111358 7.086003 8.084721 6.244845 7.378886 8.288344 3.036301 3.029211 0.000000 4.635422 4.571925 3.440630 2.158237 4.248980 2.918638 3.937095 1.088140 5.363671 3.137733 3.421797 2.165712 5.466051 4.538316 7.483879 6.551172 8.814362 5.153650 7.181423 7.361686 9.279754 9.849935 8.564725 8.544038 9.734519 5.287816 5.279468 5.024639 0.000000 7.920786 2.910977 4.279377 4.506820 2.158320 3.440692 5.510205 5.869562 1.086470 3.928710 6.676145 6.828423 2.169513 3.420934 11.237993 10.214314 12.501696 8.910972 10.613644 11.190181 12.811762 13.581922 11.950589 12.352313 13.516126 3.030929 3.033445 5.773781 6.351042 0.000000 6.852101 4.572135 4.250600 2.919591 3.439847 2.158857 5.367938 3.140105 3.929026 1.086752 5.466886 4.536962 3.420821 2.170447 9.915610 8.972728 11.278648 7.525866 9.574904 9.707833 11.749349 12.300394 10.985776 10.849728 12.112047 5.286480 5.281934 6.359854 2.631050 5.015409 0.000000 2.716736 5.373770 3.879202 3.388204 5.724189 4.740769 3.441582 2.158306 7.052399 5.416484 2.165148 1.087479 7.512593 6.814241 5.151148 4.204895 6.420052 2.939020 4.854075 5.221253 6.851602 7.500450 6.190670 6.469364 7.522750 5.935771 5.929022 4.332354 2.486492 7.869668 5.088595 0.000000 9.360567 4.759665 5.730628 5.317409 3.382755 3.873196 7.102322 6.441849 2.159361 3.420431 7.978054 7.699471 1.088801 2.154253 12.681931 11.681058 14.019978 10.271554 12.166382 12.516309 14.409616 15.073954 13.561618 13.656562 14.911409 5.084876 5.084772 7.644488 6.512277 2.486972 4.315414 8.597868 0.000000 8.935927 5.367425 5.721520 4.739727 3.872386 3.385801 7.049882 5.418863 3.421918 2.158887 7.511290 6.814455 2.154038 1.088592 12.126599 11.167681 13.499602 9.710331 11.734630 11.890955 13.956922 14.522034 13.154135 13.012413 14.304652 5.927824 5.925033 7.872511 5.090734 4.314559 2.489763 7.492820 2.477791 0.000000 2.134305 6.235485 4.851206 5.035462 7.039517 6.441952 3.840585 4.273787 8.392057 7.382005 2.711024 3.018527 9.129403 8.690885 2.690156 2.189955 4.095655 1.106436 3.420661 2.555235 4.874987 5.040271 4.613061 3.864224 4.952737 6.362875 6.797750 4.192792 4.887629 8.998470 7.266054 2.775378 10.195742 9.490248 0.000000 2.564094 7.148616 5.942851 6.534847 8.255122 7.941622 4.657213 6.019889 9.590178 9.053934 3.877606 4.716780 10.530506 10.295037 3.441869 2.151164 3.907592 2.706601 1.094500 4.669052 3.401911 5.339415 2.173157 5.868547 6.154332 7.490871 7.129567 4.491882 6.784650 10.014687 9.086835 4.605606 11.570493 11.187424 3.765741 0.000000 3.780276 7.635431 6.378976 6.624448 8.472695 7.948182 5.378775 5.929208 9.770647 8.856617 4.455985 4.790230 10.520279 10.115606 2.178505 2.751305 3.434779 2.581244 4.122429 1.090929 4.640024 3.898306 4.904084 2.140466 3.420771 7.551888 8.253396 5.542988 6.467326 10.317902 8.737508 4.501854 11.554384 10.893246 1.858834 4.844079 0.000000 6.144664 10.937699 9.748978 10.340572 12.113446 11.789547 8.395138 9.689700 13.458434 12.879563 7.560765 8.290770 14.425844 14.164248 3.444152 3.912883 2.175602 5.393977 3.419787 4.623934 1.089586 2.700080 2.145645 4.865112 4.066924 11.016214 11.034521 8.090593 10.347090 13.840603 12.827412 7.906264 15.473898 15.038187 5.943515 4.309075 5.578462 0.000000 7.017136 11.687773 10.480913 10.979575 12.792954 12.406882 9.189279 10.271154 14.128294 13.432057 8.308277 8.912194 15.038713 14.722437 3.441395 4.634551 2.174444 5.944997 4.862957 3.896735 2.697918 1.089414 4.064103 3.419606 2.145009 11.617495 11.985783 8.964449 10.853267 14.545019 13.325933 8.465862 16.084447 15.555699 6.077111 5.935870 4.987662 2.450099 0.000000 4.908698 9.498870 8.358401 8.996770 10.676745 10.407514 7.032490 8.443697 11.997130 11.522616 6.293897 7.100609 12.979221 12.766578 3.919584 3.409581 3.429735 4.652648 2.167054 5.350898 2.146879 4.632490 1.089490 6.145154 5.844110 9.747166 9.416615 6.712271 9.157216 12.359690 11.531009 6.843366 14.010250 13.658479 5.549670 2.472549 5.974217 2.493265 4.774904 0.000000 6.204341 9.917082 8.747797 8.978331 10.736169 10.229554 7.780922 8.277373 11.976287 11.064958 6.929815 7.208737 12.695596 12.283267 3.433917 4.664778 3.903589 4.969406 5.863913 2.145042 5.334962 3.396660 6.146786 1.089289 2.170089 9.697494 10.571783 7.851656 8.710102 12.489366 10.901712 6.830997 13.694560 13.009133 4.319708 6.802901 2.479856 5.932894 4.304664 7.220486 0.000000 7.478143 11.717946 10.532725 10.896973 12.686905 12.238166 9.390618 10.173511 13.972034 13.157793 8.515171 8.948276 14.784762 14.413656 3.918889 5.359997 3.431575 6.244404 6.146369 3.400716 4.632531 2.146659 5.842679 2.171048 1.088711 11.524245 12.221818 9.294071 10.660099 14.430933 13.006349 8.499555 15.804398 15.182947 5.942917 7.226892 4.302556 4.775678 2.492040 6.771195 2.474341 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7620059 0.0720904 0.0697307</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-9.91655 -9.90975 -9.90943 -9.90850 -9.90837 -9.90832 -9.90784 -9.90758 -9.90596 -9.90574 -9.90486 -9.90483 -9.90398 -9.90255 -9.90207 -9.89927 -9.89876 -9.89853 -9.89838 -9.89832 -0.86216 -0.81104 -0.80668 -0.77045 -0.75705 -0.72988 -0.71561 -0.69710 -0.68011 -0.67687 -0.66823 -0.64554 -0.62506 -0.59755 -0.57182 -0.56679 -0.55998 -0.53832 -0.52675 -0.51925 -0.49740 -0.47685 -0.46688 -0.45906 -0.45510 -0.44341 -0.43353 -0.41325 -0.40294 -0.40040 -0.39571 -0.39193 -0.39092 -0.38598 -0.38191 -0.37770 -0.36577 -0.36283 -0.35988 -0.35866 -0.33747 -0.33265 -0.32471 -0.32001 -0.31333 -0.30981 -0.30064 -0.29789 -0.29535 -0.29067 -0.28795 -0.26469 -0.24739 -0.22948 -0.22788 -0.21826 -0.21773 -0.20038 -0.17931</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="200">-0.09257 -0.05844 -0.04509 -0.04239 -0.03951 -0.02291 0.00563 0.01623 0.05430 0.08426 0.08546 0.08736 0.09884 0.10527 0.11123 0.11919 0.12349 0.12743 0.13118 0.13292 0.13379 0.14070 0.14333 0.14556 0.14794 0.15197 0.16109 0.17709 0.17878 0.18630 0.19219 0.19776 0.19909 0.21239 0.21652 0.22408 0.22452 0.22760 0.22901 0.23549 0.23874 0.24585 0.25225 0.25902 0.26332 0.26634 0.27266 0.27867 0.28800 0.29184 0.29523 0.29866 0.30028 0.30350 0.30917 0.31412 0.32494 0.32879 0.33470 0.33884 0.33956 0.34249 0.34689 0.35596 0.35767 0.35957 0.36430 0.36612 0.37030 0.37139 0.37597 0.38089 0.38132 0.38595 0.38814 0.39279 0.39766 0.39949 0.40163 0.40621 0.40715 0.41130 0.41327 0.42023 0.42773 0.43016 0.43596 0.44116 0.44242 0.44940 0.45306 0.45720 0.46059 0.46302 0.48017 0.48259 0.49067 0.49329 0.51647 0.51780 0.52451 0.53277 0.54205 0.54993 0.56050 0.56752 0.57286 0.58654 0.59603 0.60197 0.61241 0.61785 0.62754 0.62883 0.63982 0.64170 0.65387 0.66253 0.67814 0.68735 0.69610 0.70340 0.72756 0.73477 0.74474 0.75646 0.77380 0.77950 0.79506 0.81326 0.82776 0.84304 0.86098 0.88447 0.91920 0.93127 0.93774 0.94601 0.94869 0.95808 0.96817 0.96872 0.98602 0.98833 0.99888 1.00711 1.00837 1.02379 1.03971 1.04221 1.04668 1.05890 1.10556 1.12399 1.14872 1.15005 1.15661 1.17961 1.18724 1.19743 1.20278 1.21002 1.22757 1.25260 1.27141 1.29151 1.29388 1.35752 1.39375 1.43350 1.44701 1.46068 1.47461 1.48804 1.52771 22.26045 22.31065 22.45339 22.47092 22.53104 22.55588 22.56548 22.58636 22.60149 22.60518 22.62546 22.62767 22.65415 22.67750 22.68173 22.70439 22.72264 22.73404 22.74623 22.75584 22.77814 22.80680 22.81044 22.83430 31.56731</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="284">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</array>
                     <array dataType="xsd:string"
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                     <matrix cols="1"
                             dataType="xsd:double"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.1837 -10.2552 -1.9286 1.0446 1.6348 -1.4377</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">76.4816 15.4588 -4.6450 42.3409 -18.6578 -17.6021 -40.8440 8.0005 0.7182 -51.5218</array>
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                  </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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                                 x3="0.793859"
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                                 z3="-0.690504">
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                              </property>
                           </atom>
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                                 id="a2"
                                 x3="-4.104366"
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                                 z3="-1.919935">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="-2.885582"
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                                 z3="-1.005684">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.294952"
                                 y3="0.0385"
                                 z3="0.359318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a5"
                                 x3="-5.258745"
                                 y3="-0.068376"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="-4.759932"
                                 y3="-0.106189"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.9716"
                                 y3="0.235206"
                                 z3="1.064019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-7.524262"
                                 y3="-0.345465"
                                 z3="-0.096501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-7.030903"
                                 y3="-0.382715"
                                 z3="1.232042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.291424"
                                 y3="-0.367096"
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                           </atom>
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                                 id="a17"
                                 x3="5.652199"
                                 y3="-0.035798"
                                 z3="-0.047898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a18"
                                 x3="1.787201"
                                 y3="-0.000608"
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                           <atom elementType="C"
                                 id="a19"
                                 x3="3.474007"
                                 y3="1.186174"
                                 z3="-1.401954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.112847"
                                 y3="-1.316577"
                                 z3="1.403638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.881251"
                                 y3="0.899666"
                                 z3="-1.108253">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.754821"
                                 y3="-0.652107"
                                 z3="0.633094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.808092"
                                 y3="1.498897"
                                 z3="-1.775351">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a24"
                                 x3="5.206252"
                                 y3="-1.90142"
                                 z3="2.047731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.542249"
                                 y3="-1.567877"
                                 z3="1.663078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.039755"
                                 y3="-0.732916"
                                 z3="-2.637609">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.212541"
                                 y3="1.030494"
                                 z3="-2.524228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.197616"
                                 y3="0.459575"
                                 z3="-2.369542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.63665"
                                 y3="0.016369"
                                 z3="2.444988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a30"
                                 x3="-7.024533"
                                 y3="-0.158999"
                                 z3="-2.215743">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a31"
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                                 y3="-0.293204"
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                                 id="a32"
                                 x3="-0.223903"
                                 y3="0.30919"
                                 z3="1.862298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-8.600929"
                                 y3="-0.439507"
                                 z3="-0.277393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.731989"
                                 y3="-0.50517"
                                 z3="2.065354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a35"
                                 x3="1.592938"
                                 y3="-0.695365"
                                 z3="0.820315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.623181"
                                 y3="1.649217"
                                 z3="-1.91165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.105903"
                                 y3="-1.601032"
                                 z3="1.723092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.914435"
                                 y3="1.138072"
                                 z3="-1.388058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.773868"
                                 y3="-0.38829"
                                 z3="0.325631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.991016"
                                 y3="2.212554"
                                 z3="-2.585723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.040249"
                                 y3="-2.623712"
                                 z3="2.854663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.39005"
                                 y3="-2.033353"
                                 z3="2.177015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                        </bondArray>
                        <formula concise="C24H17N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">302.2634999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H17N/c1-3-10-22-17(6-1)8-5-9-19(22)16-25-21-12-13-24-20(15-21)14-18-7-2-4-11-23(18)24/h1-13,15-16H,14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,13,24,14,23,22,9,21,19,20,10,12,8,2,7,18,17,5,16,3,11,15,6,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2/rA:42N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s3;s4;s5;s6;s1s7;s8s11;s9;s10s13;;s15;s15;s1s16;s16;s15;s17;s17;s19s21;s20;s22s24;s2;s2;s7;s8;s9;s10;s12;s13;s14;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 5.068384 0.000000 3.711269 1.524790 0.000000 4.250864 2.419717 1.431048 0.000000 6.087960 1.525164 2.385959 2.356582 0.000000 5.696522 2.421103 2.359511 1.472693 1.430143 0.000000 2.425696 2.644048 1.399533 2.460874 3.765808 3.688600 0.000000 3.785415 3.757844 2.464106 1.413589 3.745189 2.629191 2.854908 0.000000 7.482116 2.651215 3.772075 3.690315 1.405360 2.461887 5.129230 5.027304 0.000000 6.846197 3.761430 3.746899 2.626476 2.468257 1.413462 5.024038 3.332365 2.859958 0.000000 1.417011 3.908982 2.441686 2.835091 4.765208 4.287055 1.426492 2.470002 6.169428 5.431170 0.000000 2.507346 4.328311 2.819814 2.435828 4.741705 3.861067 2.467077 1.409047 6.111573 4.720109 1.430533 0.000000 8.385953 3.902129 4.754877 4.271097 2.432922 2.818884 6.153177 5.418043 1.418320 2.460711 7.006647 6.679923 0.000000 8.109902 4.329062 4.742965 3.859585 2.820048 2.434070 6.107824 4.723761 2.462756 1.414085 6.694641 6.093046 1.417680 0.000000 3.756945 8.707726 7.321815 7.597234 9.640112 9.055317 6.104807 6.722975 11.035863 10.004198 4.940884 5.346570 11.823780 11.357392 0.000000 2.436028 7.463516 6.113615 6.532876 8.478561 7.999128 4.828651 5.802731 9.875052 9.047882 3.749908 4.403422 10.738893 10.369034 1.453481 0.000000 4.934114 9.935586 8.593782 8.956721 10.947318 10.422033 7.312402 8.115344 12.342374 11.404637 6.224369 6.721942 13.180189 12.752241 1.453355 2.498255 0.000000 1.314409 6.191628 4.778852 5.096360 7.106084 6.561425 3.590763 4.356706 8.506596 7.589401 2.384938 2.973109 9.318170 8.914589 2.556279 1.473769 3.865266 0.000000 2.847751 7.672132 6.452567 7.087880 8.834546 8.527483 5.081588 6.538712 10.205253 9.676862 4.260142 5.171923 11.180879 10.943148 2.473177 1.410062 2.840986 2.483247 0.000000 4.340506 8.977712 7.549199 7.602783 9.740256 9.010931 6.492848 6.596417 11.115265 9.815763 5.240924 5.326816 11.773520 11.184127 1.436622 2.549406 2.473248 3.027228 3.813558 0.000000 5.117322 10.049749 8.797809 9.332634 11.183259 10.794620 7.441979 8.625675 12.564824 11.873602 6.510247 7.219545 13.501177 13.185037 2.496162 2.858276 1.432449 4.331091 2.441960 3.787952 0.000000 6.221011 11.181158 9.813131 10.077193 12.130042 11.530026 8.578998 9.149409 13.522667 12.436389 7.436984 7.789133 14.300999 13.801358 2.497044 3.812488 1.435048 5.052409 4.276031 2.831128 2.490665 0.000000 4.267854 9.021433 7.845577 8.505815 10.222381 9.942792 6.464257 7.939983 11.582595 11.093195 5.680021 6.562299 12.582018 12.359072 2.867973 2.469727 2.460061 3.802539 1.420212 4.303049 1.398488 3.770568 0.000000 5.737348 10.318401 8.893180 8.881694 11.036152 10.259629 7.869476 7.823811 12.396407 10.989159 6.615947 6.610500 13.003258 12.357984 2.471042 3.820977 2.840963 4.424262 4.943100 1.397295 4.273398 2.441320 5.131924 0.000000 6.558766 11.357743 9.951069 10.052400 12.177136 11.465998 8.825573 9.031817 13.554442 12.258930 7.609319 7.750349 14.228744 13.631612 2.873599 4.326161 2.463106 5.281664 5.137443 2.456106 3.769079 1.394521 4.922926 1.429719 0.000000 5.363756 1.107730 2.192973 3.182984 2.193833 3.184889 3.019075 4.453762 3.021876 4.454761 4.333553 4.904374 4.330028 4.903449 8.854992 7.648380 10.056169 6.430176 7.852794 9.117963 10.170084 11.279490 9.165635 10.431034 11.453029 0.000000 5.354371 1.107748 2.192853 3.184472 2.194329 3.185532 3.008893 4.447640 3.022368 4.455313 4.334592 4.900174 4.330660 4.904068 9.081672 7.751510 10.226549 6.583053 7.769606 9.499945 10.193466 11.536155 9.063777 10.872562 11.830071 1.775478 0.000000 2.606006 2.962205 2.189441 3.467391 4.337974 4.548089 1.094799 3.949142 5.602280 5.934023 2.169994 3.448299 6.770617 6.907105 6.177112 4.830707 7.249510 3.827044 4.825789 6.752230 7.203810 8.572801 6.123870 8.129952 8.959804 3.093808 3.072402 0.000000 4.676712 4.605997 3.463014 2.187206 4.281797 2.949907 3.950488 1.095884 5.409099 3.169190 3.460837 2.174249 5.520765 4.576020 7.250831 6.476883 8.655762 5.063759 7.314885 6.958223 9.271482 9.587990 8.685237 8.083740 9.347374 5.325686 5.310838 5.044497 0.000000 7.996199 2.947268 4.324683 4.536488 2.180907 3.460872 5.580876 5.924565 1.096212 3.956141 6.766292 6.895668 2.185334 3.455041 11.602933 10.393285 12.861348 9.082826 10.615607 11.767801 12.996406 14.079405 11.956320 13.069253 14.180542 3.068592 3.068771 5.861677 6.403647 0.000000 6.913754 4.609226 4.283180 2.948119 3.467067 2.188962 5.406296 3.170194 3.955881 1.095937 5.533466 4.571270 3.453201 2.182167 9.809302 8.961784 11.225276 7.508053 9.699096 9.506545 11.789496 12.179548 11.103178 10.611697 11.913927 5.321759 5.322314 6.409684 2.654752 5.052050 0.000000 2.757701 5.422507 3.915284 3.429805 5.774022 4.783723 3.456540 2.172174 7.119460 5.464726 2.187663 1.096254 7.586877 6.871041 4.812662 4.079075 6.188412 2.771199 5.009888 4.654126 6.815111 7.151058 6.322093 5.865814 7.024520 5.991316 5.972531 4.345020 2.499324 7.943437 5.126576 0.000000 9.454518 4.818428 5.793629 5.365379 3.427189 3.914631 7.185920 6.508029 2.181395 3.448256 8.084424 7.775686 1.095800 2.178670 12.907349 11.816207 14.260691 10.400610 12.235668 12.854385 14.567678 15.384188 13.630962 14.077700 15.308641 5.144028 5.144620 7.745611 6.572047 2.514142 4.351038 8.678329 0.000000 9.020683 5.423897 5.776999 4.784709 3.915830 3.429719 7.118060 5.472308 3.450466 2.177250 7.604707 6.874132 2.177676 1.095868 12.147304 11.219439 13.558120 9.757757 11.851465 11.891021 14.048688 14.558181 13.267288 13.013375 14.319394 5.983504 5.984065 7.955946 5.136011 4.352944 2.510555 7.554851 2.499566 0.000000 2.107584 6.372935 4.913137 4.964126 7.101675 6.393908 3.938245 4.043630 8.486582 7.282616 2.638268 2.739016 9.169860 8.639323 2.760417 2.214461 4.203144 1.106690 3.466567 2.660095 4.965191 5.165458 4.678619 4.002144 5.095802 6.609530 6.918682 4.392752 4.586453 9.152386 7.084025 2.322880 10.255991 9.409600 0.000000 2.464298 6.901741 5.775610 6.540337 8.125330 7.933432 4.398493 6.159703 9.467223 9.143975 3.793302 4.876113 10.499721 10.354365 3.452574 2.147530 3.935453 2.646349 1.094579 4.691073 3.438356 5.370499 2.194313 5.912357 6.203826 7.113107 6.890949 4.027829 7.022273 9.820413 9.260474 4.913679 11.533179 11.299889 3.744609 0.000000 3.968097 8.257228 6.817469 6.746769 8.910835 8.115067 5.888108 5.703620 10.266394 8.856445 4.615146 4.520197 10.857614 10.221558 2.199977 2.806955 3.474188 2.708317 4.203562 1.094030 4.687489 3.924685 4.974546 2.146413 3.437030 8.416042 8.861393 6.286178 6.009496 10.964471 8.517003 3.841346 11.933189 10.898530 1.980985 4.899845 0.000000 6.189371 11.079579 9.855214 10.416043 12.241058 11.875989 8.488382 9.714312 13.616719 12.961995 7.589507 8.307671 14.572062 14.270605 3.483286 3.954894 2.183401 5.427672 3.440792 4.654865 1.096630 2.704677 2.171836 4.895002 4.095133 11.182855 11.185350 8.199332 10.352473 14.023634 12.877949 7.887188 15.634860 15.137504 6.046216 4.353191 5.629108 0.000000 7.114126 12.098831 10.756723 11.077096 13.097732 12.537199 9.485029 10.174267 14.491044 13.470800 8.384961 8.798703 15.304013 14.832493 3.482540 4.679137 2.182946 6.009093 4.894108 3.927708 2.701269 1.096626 4.095293 3.442069 2.167273 12.184467 12.401962 9.405868 10.631759 15.016785 13.229799 8.173871 16.385977 15.603586 6.208292 5.973812 5.021308 2.450538 0.000000 4.900268 9.359308 8.289304 9.058533 10.628829 10.458346 6.904679 8.602988 11.953942 11.657273 6.281430 7.265211 13.014295 12.877782 3.963105 3.453347 3.454389 4.663788 2.180843 5.398235 2.167743 4.655972 1.095203 6.200000 5.894938 9.499121 9.279359 6.435746 9.397476 12.252941 11.734082 7.113582 14.039330 13.816417 5.621744 2.525542 6.054995 2.507679 4.794230 0.000000 6.371459 10.671704 9.247784 9.098884 11.269016 10.411666 8.341945 7.989534 12.595337 11.028328 7.078029 6.893631 13.105981 12.384170 3.460431 4.708147 3.936577 5.071543 5.923439 2.161978 5.369001 3.429628 6.203775 1.095629 2.188759 10.778990 11.309280 8.701146 8.128508 13.317012 10.577778 6.107209 14.165531 12.970786 4.443090 6.842359 2.463335 5.971957 4.343476 7.279401 0.000000 7.638289 12.389259 10.980413 11.034757 13.174314 12.429435 9.881603 9.981826 14.542582 13.173402 8.656682 8.735119 15.180729 14.545840 3.968760 5.421408 3.458408 6.351862 6.205623 3.442665 4.655326 2.166806 5.896142 2.191596 1.095247 12.470452 12.888327 10.031644 10.237572 15.185182 12.785886 7.972379 16.256564 15.199469 6.102241 7.280215 4.329764 4.795195 2.506226 6.816653 2.515809 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7783475 0.0712360 0.0664650</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= 266 266 266 266 266 MxSgAt= 42 MxSgA2= 42.</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 17020 NPrTT= 88147 LenC2= 13044 LenP2D= 40843.</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= 284 RedAO= T EigKep= 3.39D-04 NBF= 284</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</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= 266 266 266 266 266 MxSgAt= 42 MxSgA2= 42.</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">-977.868507852063</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.982495375681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113987523619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.147535573331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.165040197649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.160449292994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012913719664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.179545087086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019095794091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.181259846257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001714759171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.181316524613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056678356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.181348987070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032462458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.181423878708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074891638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.181443920523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020041814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.181437979440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005941083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.181444799989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006820549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.181445012220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000212231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.181445014219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.181445014414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.181445014435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.181445014498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</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">-978.181445014</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.740414636422e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.845051271677e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.106073712601e+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=      264010 IEndB=      264010 NGot=   402653184 MDV=   402486755</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402486755 LenY=   402405658</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">4.26274126e-01 -3.65438071e-01 1.52097969e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">-0.016154589 -0.001134237 -0.003570024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000366025 -0.001330124 -0.004872815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008965346 -0.002373566 0.002663619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010729955 -0.005846163 -0.012732374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010090699 0.002525274 0.002987939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011445199 -0.002055609 -0.013866798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004079095 0.003085575 -0.000149177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004740949 0.003319018 0.010357140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006517025 -0.001820210 -0.002870128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006754528 0.001931039 0.009635868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019455990 0.002438869 -0.010933880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001658894 0.001099947 0.009527237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010673586 -0.004360038 -0.008553209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001621470 0.003717361 0.012979614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011196738 -0.001973217 0.004799375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010594919 -0.013417882 0.012666753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016992912 0.003352381 -0.004183466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017746210 0.001486154 0.000908122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002865265 0.016580272 -0.013088613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014240355 0.008841177 -0.003955788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013306921 -0.011265421 0.005991407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002859362 0.012682293 -0.009049767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014052209 0.011899731 -0.007044438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010250177 -0.011249371 0.006344251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000226447 -0.013679134 0.009203174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000130243 -0.000621538 -0.000701105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000020846 -0.000077002 -0.000751632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003057693 0.000087035 -0.003375415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001328228 0.001422326 0.004837059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001679400 -0.002086235 -0.005864731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000983815 0.001974264 0.005831570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004845130 0.002322114 0.002456258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004987205 -0.000898696 -0.000235675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003995040 0.000337167 0.003164363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008847998 0.001281125 -0.000957719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002429825 -0.002040821 0.001972441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000027351 -0.003687725 0.001392787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004493904 0.000842012 -0.001058437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004489059 0.001007531 -0.001298619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001743883 0.003090656 -0.002034634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001825872 -0.003204957 0.002412668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004036006 -0.002201375 0.001016799</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.019455990</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007153429</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">-978.191966432253</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.192104424387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000137992134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.192105607411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001183024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.192131604008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025996598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.192145657859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014053851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.192140194550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005463309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.192146921002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006726451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.192147122271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000201269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.192147123605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.192147123800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.192147123843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-978.192147124</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">9.730791043145e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.810485626490e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.089331609573e+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=      264010 IEndB=      264010 NGot=   402653184 MDV=   402486755</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402486755 LenY=   402405658</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="284">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="284">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="284">-14.000275 -9.945699 -9.938666 -9.927059 -9.922920 -9.921607 -9.913963 -9.913493 -9.913462 -9.912382 -9.912315 -9.912199 -9.911942 -9.911352 -9.911237 -9.911069 -9.909638 -9.908955 -9.907781 -9.907447 -9.905828 -9.905649 -9.905417 -9.905273 -9.902617 -0.857166 -0.807171 -0.799744 -0.764888 -0.750839 -0.726489 -0.712458 -0.693428 -0.676891 -0.674319 -0.665261 -0.642379 -0.625238 -0.595850 -0.570230 -0.563562 -0.558323 -0.537662 -0.525966 -0.518843 -0.495488 -0.474587 -0.465190 -0.459377 -0.451511 -0.440014 -0.432084 -0.414433 -0.401451 -0.399205 -0.395085 -0.392219 -0.388614 -0.384261 -0.378141 -0.374009 -0.366723 -0.360445 -0.358852 -0.355824 -0.339048 -0.333671 -0.326142 -0.321918 -0.312725 -0.308476 -0.300709 -0.298873 -0.294366 -0.292480 -0.288558 -0.266090 -0.242340 -0.228058 -0.227718 -0.219206 -0.214651 -0.200214 -0.179458 -0.100707 -0.062893 -0.048639 -0.046016 -0.040090 -0.027444 0.001459 0.018235 0.050676 0.079427 0.081873 0.086603 0.095400 0.103688 0.108832 0.115528 0.122200 0.125559 0.127848 0.129640 0.132370 0.135568 0.138650 0.142933 0.145647 0.147077 0.158906 0.173808 0.180698 0.181539 0.189509 0.195331 0.198585 0.206783 0.213224 0.219681 0.220212 0.222140 0.226424 0.231433 0.235803 0.246205 0.249109 0.257414 0.261295 0.265471 0.269494 0.275621 0.283700 0.288253 0.293806 0.295888 0.297341 0.299639 0.308245 0.312393 0.318874 0.321388 0.332240 0.334578 0.339594 0.343224 0.344614 0.350788 0.350908 0.354774 0.359059 0.360991 0.365527 0.368878 0.371025 0.373834 0.379795 0.385143 0.386857 0.387889 0.395119 0.397484 0.398523 0.401913 0.403690 0.404821 0.410258 0.415082 0.422831 0.425486 0.428541 0.432588 0.435940 0.437404 0.443639 0.450773 0.459410 0.461826 0.470568 0.476133 0.485556 0.490201 0.509125 0.512976 0.520621 0.525139 0.537072 0.541923 0.555834 0.564407 0.566910 0.575643 0.586728 0.592313 0.604256 0.610326 0.619750 0.623853 0.628337 0.636852 0.642211 0.645640 0.663418 0.666374 0.687774 0.690092 0.713844 0.722347 0.735206 0.746410 0.763005 0.771867 0.789315 0.805962 0.833845 0.840778 0.857705 0.894583 0.923973 0.924801 0.934959 0.943578 0.949868 0.958064 0.964915 0.972821 0.978448 0.994694 1.000823 1.003753 1.011614 1.023381 1.041775 1.048493 1.053472 1.075772 1.100820 1.124454 1.143497 1.149047 1.162215 1.177597 1.192169 1.199635 1.201465 1.213863 1.229854 1.245730 1.264287 1.284248 1.306893 1.351855 1.398464 1.417531 1.457170 1.461892 1.466635 1.478799 1.542879 22.260672 22.309349 22.451867 22.471097 22.529348 22.552162 22.565737 22.577003 22.593182 22.608705 22.622653 22.625762 22.647172 22.667390 22.672032 22.694536 22.708329 22.729758 22.737872 22.742881 22.760506 22.786705 22.789767 22.818544 31.568059</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="284">22.045298 15.953842 15.955812 15.953810 15.953589 15.953523 15.954254 15.955387 15.953026 15.953267 15.954069 15.954730 15.955479 15.955239 15.953062 15.951398 15.955613 15.954571 15.954728 15.953960 15.955798 15.954600 15.956123 15.955335 15.953195 1.893381 1.467507 1.492489 1.520796 1.522844 1.530145 1.580621 1.611755 1.644339 1.632048 1.651840 1.727060 1.560708 1.604207 1.507578 1.430486 1.499816 1.477277 1.484367 1.457261 1.472542 1.167787 1.110725 1.418225 1.304407 1.216275 1.335133 1.352489 1.069096 1.209918 1.351581 1.330422 1.323126 1.309090 1.334050 1.433582 1.293513 1.120658 1.236864 1.282758 1.146160 1.333409 1.474942 1.059795 1.422794 1.075953 1.501884 1.445271 1.358584 1.408457 1.222323 1.132853 1.228936 1.171598 1.164568 1.178446 1.459292 1.428561 1.407252 1.482988 1.415712 1.370213 1.417058 1.457133 1.480808 1.529168 1.619617 1.608895 1.277508 1.525267 1.181383 1.197425 1.198227 1.167109 1.193961 1.211952 1.073866 1.178164 1.198003 1.343972 1.631382 1.808592 1.261171 1.281338 1.197012 1.406294 1.303879 1.215953 1.133427 1.340026 1.398360 1.387448 1.288989 1.339993 1.652104 1.071347 1.338606 1.250906 1.228989 1.256296 1.222620 1.241020 1.513692 1.232657 1.525849 1.471506 1.274894 1.437403 1.627513 1.352071 1.375856 1.793280 1.205354 1.692908 1.264134 1.867263 1.791306 1.442016 1.480463 1.485351 1.425076 1.657833 2.040453 1.492781 1.491976 1.617083 1.911262 1.780307 1.824636 1.884858 1.625825 1.741581 1.740227 1.523902 1.801744 1.843753 2.000261 1.617440 1.866506 1.773098 1.904882 1.691512 1.895700 2.428457 1.713601 2.012977 2.225576 2.192471 1.912456 2.185470 2.270961 1.808841 1.757569 1.599424 1.936764 1.983848 1.767084 1.647945 1.952052 1.631513 1.834436 1.984723 2.184960 2.221777 1.955566 1.982377 2.125989 2.387966 1.945882 2.601791 3.054811 2.686435 2.327535 2.594067 2.633704 2.372114 3.329188 2.122467 2.683166 2.464674 2.407848 2.630563 2.583204 2.542138 2.320001 2.171735 2.072193 2.488475 2.260539 2.289389 2.370361 2.410764 2.717355 2.940035 2.952792 3.021127 2.887399 2.972062 2.893310 2.857428 2.936244 2.922018 2.921273 2.881282 2.881734 2.937314 2.865475 3.045084 2.900092 2.918204 2.731451 2.604836 2.638804 2.587480 2.650313 2.686680 2.931045 2.599235 2.806153 2.717779 3.017940 3.119179 2.934175 2.805913 2.752799 2.702642 2.883263 2.826695 2.889217 2.930646 2.919710 2.930337 2.952696 3.844063 57.412075 57.411946 57.407930 57.406556 57.413131 57.408973 57.400127 57.407581 57.401630 57.409840 57.408275 57.404191 57.413924 57.399639 57.397681 57.402536 57.389704 57.398613 57.396840 57.398675 57.389521 57.380694 57.380706 57.381843 80.067050</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.730791043145D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4517.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Dec  9 15:52:33 2017</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="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">N C C C C C C C C C C C C C C C C C C C C C C C C 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="42">-0.077703 -0.703214 0.322669 0.182008 0.298289 0.178983 -0.590942 -0.399491 -0.438266 -0.409205 0.279819 -0.390864 -0.239981 -0.242190 0.196693 0.279910 0.395891 -0.388240 -0.391308 -0.349220 -0.432025 -0.420947 -0.239368 -0.269246 -0.246115 0.244307 0.245532 0.270321 0.244237 0.247384 0.243595 0.249621 0.228102 0.228550 0.214239 0.273367 0.219454 0.243044 0.241508 0.233993 0.233161 0.233642</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="79">-9.92161 -9.91396 -9.91349 -9.91346 -9.91238 -9.91231 -9.91220 -9.91194 -9.91135 -9.91124 -9.91107 -9.90964 -9.90895 -9.90778 -9.90745 -9.90583 -9.90565 -9.90542 -9.90527 -9.90262 -0.85717 -0.80717 -0.79974 -0.76489 -0.75084 -0.72649 -0.71246 -0.69343 -0.67689 -0.67432 -0.66526 -0.64238 -0.62524 -0.59585 -0.57023 -0.56356 -0.55832 -0.53766 -0.52597 -0.51884 -0.49549 -0.47459 -0.46519 -0.45938 -0.45151 -0.44001 -0.43208 -0.41443 -0.40145 -0.39921 -0.39508 -0.39222 -0.38861 -0.38426 -0.37814 -0.37401 -0.36672 -0.36044 -0.35885 -0.35582 -0.33905 -0.33367 -0.32614 -0.32192 -0.31273 -0.30848 -0.30071 -0.29887 -0.29437 -0.29248 -0.28856 -0.26609 -0.24234 -0.22806 -0.22772 -0.21921 -0.21465 -0.20021 -0.17946</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="200">-0.10071 -0.06289 -0.04864 -0.04602 -0.04009 -0.02744 0.00146 0.01823 0.05068 0.07943 0.08187 0.08660 0.09540 0.10369 0.10883 0.11553 0.12220 0.12556 0.12785 0.12964 0.13237 0.13557 0.13865 0.14293 0.14565 0.14708 0.15891 0.17381 0.18070 0.18154 0.18951 0.19533 0.19859 0.20678 0.21322 0.21968 0.22021 0.22214 0.22642 0.23143 0.23580 0.24620 0.24911 0.25741 0.26130 0.26547 0.26949 0.27562 0.28370 0.28825 0.29381 0.29589 0.29734 0.29964 0.30824 0.31239 0.31887 0.32139 0.33224 0.33458 0.33959 0.34322 0.34461 0.35079 0.35091 0.35477 0.35906 0.36099 0.36553 0.36888 0.37102 0.37383 0.37980 0.38514 0.38686 0.38789 0.39512 0.39748 0.39852 0.40191 0.40369 0.40482 0.41026 0.41508 0.42283 0.42549 0.42854 0.43259 0.43594 0.43740 0.44364 0.45077 0.45941 0.46183 0.47057 0.47613 0.48556 0.49020 0.50912 0.51298 0.52062 0.52514 0.53707 0.54192 0.55583 0.56441 0.56691 0.57564 0.58673 0.59231 0.60426 0.61033 0.61975 0.62385 0.62834 0.63685 0.64221 0.64564 0.66342 0.66637 0.68777 0.69009 0.71384 0.72235 0.73521 0.74641 0.76300 0.77187 0.78932 0.80596 0.83385 0.84078 0.85771 0.89458 0.92397 0.92480 0.93496 0.94358 0.94987 0.95806 0.96491 0.97282 0.97845 0.99469 1.00082 1.00375 1.01161 1.02338 1.04178 1.04849 1.05347 1.07577 1.10082 1.12445 1.14350 1.14905 1.16222 1.17760 1.19217 1.19963 1.20146 1.21386 1.22985 1.24573 1.26429 1.28425 1.30689 1.35186 1.39846 1.41753 1.45717 1.46189 1.46664 1.47880 1.54288 22.26067 22.30935 22.45187 22.47110 22.52935 22.55216 22.56574 22.57700 22.59318 22.60871 22.62265 22.62576 22.64717 22.66739 22.67203 22.69454 22.70833 22.72976 22.73787 22.74288 22.76051 22.78670 22.78977 22.81854 31.56806</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="284">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                        id="a32"
                        x3="-0.22390312"
                        y3="0.3091903"
                        z3="1.86229773"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-8.60092904"
                        y3="-0.43950748"
                        z3="-0.27739259"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.73198914"
                        y3="-0.50517044"
                        z3="2.06535362"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.59293848"
                        y3="-0.69536452"
                        z3="0.82031523"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.62318142"
                        y3="1.64921671"
                        z3="-1.9116496"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.10590318"
                        y3="-1.60103204"
                        z3="1.72309187"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.91443504"
                        y3="1.13807223"
                        z3="-1.3880581"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.77386783"
                        y3="-0.38829039"
                        z3="0.32563117"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.99101556"
                        y3="2.21255373"
                        z3="-2.58572261"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.04024922"
                        y3="-2.62371226"
                        z3="2.8546626"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.39004982"
                        y3="-2.03335275"
                        z3="2.17701529"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">302.2634999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H17N/c1-3-10-22-17(6-1)8-5-9-19(22)16-25-21-12-13-24-20(15-21)14-18-7-2-4-11-23(18)24/h1-13,15-16H,14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,13,24,14,23,22,9,21,19,20,10,12,8,2,7,18,17,5,16,3,11,15,6,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2/rA:42N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s3;s4;s5;s6;s1s7;s8s11;s9;s10s13;;s15;s15;s1s16;s16;s15;s17;s17;s19s21;s20;s22s24;s2;s2;s7;s8;s9;s10;s12;s13;s14;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000225643</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H17N)]</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="0.79386"
                        y3="0.53785"
                        z3="-0.6905"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-4.10437"
                        y3="0.10841"
                        z3="-1.91994"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.88558"
                        y3="0.16921"
                        z3="-1.00568"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.29495"
                        y3="0.0385"
                        z3="0.35932"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-5.25875"
                        y3="-0.06838"
                        z3="-0.93898"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.75993"
                        y3="-0.10619"
                        z3="0.40082"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.53617"
                        y3="0.33988"
                        z3="-1.33531"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.33309"
                        y3="0.08435"
                        z3="1.39418"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-6.63619"
                        y3="-0.18737"
                        z3="-1.19102"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.64585"
                        y3="-0.26332"
                        z3="1.49093"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.55513"
                        y3="0.34947"
                        z3="-0.29977"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.9716"
                        y3="0.23521"
                        z3="1.06402"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-7.52426"
                        y3="-0.34547"
                        z3="-0.0965"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-7.0309"
                        y3="-0.38272"
                        z3="1.23204"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.29142"
                        y3="-0.3671"
                        z3="0.3404"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.19344"
                        y3="0.27318"
                        z3="-0.36465"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.6522"
                        y3="-0.0358"
                        z3="-0.0479"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.7872"
                        y3="-0.00061"
                        z3="-0.01893"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.47401"
                        y3="1.18617"
                        z3="-1.40195"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.11285"
                        y3="-1.31658"
                        z3="1.40364"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.88125"
                        y3="0.89967"
                        z3="-1.10825"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.75482"
                        y3="-0.65211"
                        z3="0.63309"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.80809"
                        y3="1.4989"
                        z3="-1.77535"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.20625"
                        y3="-1.90142"
                        z3="2.04773"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.54225"
                        y3="-1.56788"
                        z3="1.66308"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.03976"
                        y3="-0.73292"
                        z3="-2.63761"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.21254"
                        y3="1.03049"
                        z3="-2.52423"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.19762"
                        y3="0.45958"
                        z3="-2.36954"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.63665"
                        y3="0.01637"
                        z3="2.44499"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-7.02453"
                        y3="-0.1590"
                        z3="-2.21574"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.2722"
                        y3="-0.2932"
                        z3="2.52077"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.2239"
                        y3="0.30919"
                        z3="1.8623"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-8.60093"
                        y3="-0.43951"
                        z3="-0.27739"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.73199"
                        y3="-0.50517"
                        z3="2.06535"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.59294"
                        y3="-0.69537"
                        z3="0.82032"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.62318"
                        y3="1.64922"
                        z3="-1.91165"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.1059"
                        y3="-1.60103"
                        z3="1.72309"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.91444"
                        y3="1.13807"
                        z3="-1.38806"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.77387"
                        y3="-0.38829"
                        z3="0.32563"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.99102"
                        y3="2.21255"
                        z3="-2.58572"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.04025"
                        y3="-2.62371"
                        z3="2.85466"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.39005"
                        y3="-2.03335"
                        z3="2.17701"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
               </bondArray>
               <formula concise="C24H17N"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">302.2634999999998</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/C24H17N/c1-3-10-22-17(6-1)8-5-9-19(22)16-25-21-12-13-24-20(15-21)14-18-7-2-4-11-23(18)24/h1-13,15-16H,14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,13,24,14,23,22,9,21,19,20,10,12,8,2,7,18,17,5,16,3,11,15,6,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2/rA:42N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s3;s4;s5;s6;s1s7;s8s11;s9;s10s13;;s15;s15;s1s16;s16;s15;s17;s17;s19s21;s20;s22s24;s2;s2;s7;s8;s9;s10;s12;s13;s14;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11967.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=000225643-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000225643</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="42">14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="42">2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000206 0.000052 0.075972 0.026702</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.405525e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1769.8827243881</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">284</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">668</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">284</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">84</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">84</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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="0.793859"
                                 y3="0.537846"
                                 z3="-0.690504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-4.104366"
                                 y3="0.108413"
                                 z3="-1.919935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.885582"
                                 y3="0.169211"
                                 z3="-1.005684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.294952"
                                 y3="0.0385"
                                 z3="0.359318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-5.258745"
                                 y3="-0.068376"
                                 z3="-0.938977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.759932"
                                 y3="-0.106189"
                                 z3="0.400824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.536171"
                                 y3="0.339882"
                                 z3="-1.335308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.333086"
                                 y3="0.084345"
                                 z3="1.394184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-6.63619"
                                 y3="-0.187367"
                                 z3="-1.191016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.645854"
                                 y3="-0.26332"
                                 z3="1.490928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.555127"
                                 y3="0.34947"
                                 z3="-0.29977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.9716"
                                 y3="0.235206"
                                 z3="1.064019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-7.524262"
                                 y3="-0.345465"
                                 z3="-0.096501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-7.030903"
                                 y3="-0.382715"
                                 z3="1.232042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.291424"
                                 y3="-0.367096"
                                 z3="0.340398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.193443"
                                 y3="0.273178"
                                 z3="-0.364651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.652199"
                                 y3="-0.035798"
                                 z3="-0.047898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.787201"
                                 y3="-0.000608"
                                 z3="-0.018933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.474007"
                                 y3="1.186174"
                                 z3="-1.401954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.112847"
                                 y3="-1.316577"
                                 z3="1.403638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.881251"
                                 y3="0.899666"
                                 z3="-1.108253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.754821"
                                 y3="-0.652107"
                                 z3="0.633094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.808092"
                                 y3="1.498897"
                                 z3="-1.775351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.206252"
                                 y3="-1.90142"
                                 z3="2.047731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.542249"
                                 y3="-1.567877"
                                 z3="1.663078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.039755"
                                 y3="-0.732916"
                                 z3="-2.637609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.212541"
                                 y3="1.030494"
                                 z3="-2.524228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.197616"
                                 y3="0.459575"
                                 z3="-2.369542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.63665"
                                 y3="0.016369"
                                 z3="2.444988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-7.024533"
                                 y3="-0.158999"
                                 z3="-2.215743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.272202"
                                 y3="-0.293204"
                                 z3="2.520767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.223903"
                                 y3="0.30919"
                                 z3="1.862298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-8.600929"
                                 y3="-0.439507"
                                 z3="-0.277393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.731989"
                                 y3="-0.50517"
                                 z3="2.065354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.592938"
                                 y3="-0.695365"
                                 z3="0.820315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.623181"
                                 y3="1.649217"
                                 z3="-1.91165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.105903"
                                 y3="-1.601032"
                                 z3="1.723092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.914435"
                                 y3="1.138072"
                                 z3="-1.388058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.773868"
                                 y3="-0.38829"
                                 z3="0.325631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.991016"
                                 y3="2.212554"
                                 z3="-2.585723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.040249"
                                 y3="-2.623712"
                                 z3="2.854663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.39005"
                                 y3="-2.033353"
                                 z3="2.177015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                        </bondArray>
                        <formula concise="C24H17N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">302.2634999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H17N/c1-3-10-22-17(6-1)8-5-9-19(22)16-25-21-12-13-24-20(15-21)14-18-7-2-4-11-23(18)24/h1-13,15-16H,14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,13,24,14,23,22,9,21,19,20,10,12,8,2,7,18,17,5,16,3,11,15,6,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2/rA:42N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s3;s4;s5;s6;s1s7;s8s11;s9;s10s13;;s15;s15;s1s16;s16;s15;s17;s17;s19s21;s20;s22s24;s2;s2;s7;s8;s9;s10;s12;s13;s14;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 5.068384 0.000000 3.711269 1.524790 0.000000 4.250864 2.419718 1.431048 0.000000 6.087960 1.525164 2.385959 2.356581 0.000000 5.696523 2.421104 2.359512 1.472693 1.430144 0.000000 2.425696 2.644048 1.399532 2.460874 3.765808 3.688600 0.000000 3.785416 3.757845 2.464106 1.413590 3.745190 2.629192 2.854908 0.000000 7.482117 2.651215 3.772076 3.690315 1.405360 2.461887 5.129230 5.027304 0.000000 6.846197 3.761430 3.746900 2.626476 2.468257 1.413462 5.024038 3.332366 2.859958 0.000000 1.417012 3.908982 2.441686 2.835091 4.765208 4.287055 1.426492 2.470002 6.169428 5.431170 0.000000 2.507347 4.328312 2.819814 2.435829 4.741705 3.861067 2.467077 1.409047 6.111574 4.720109 1.430534 0.000000 8.385953 3.902128 4.754877 4.271096 2.432922 2.818884 6.153176 5.418043 1.418319 2.460710 7.006647 6.679923 0.000000 8.109902 4.329063 4.742966 3.859585 2.820049 2.434071 6.107824 4.723761 2.462756 1.414086 6.694641 6.093046 1.417680 0.000000 3.756946 8.707727 7.321815 7.597234 9.640112 9.055317 6.104807 6.722975 11.035863 10.004198 4.940884 5.346571 11.823780 11.357392 0.000000 2.436028 7.463516 6.113614 6.532876 8.478561 7.999128 4.828651 5.802730 9.875053 9.047882 3.749908 4.403422 10.738893 10.369034 1.453481 0.000000 4.934114 9.935587 8.593782 8.956721 10.947318 10.422033 7.312402 8.115344 12.342374 11.404637 6.224369 6.721943 13.180189 12.752242 1.453355 2.498255 0.000000 1.314408 6.191628 4.778851 5.096360 7.106084 6.561425 3.590763 4.356705 8.506596 7.589401 2.384937 2.973109 9.318170 8.914589 2.556280 1.473769 3.865267 0.000000 2.847751 7.672132 6.452567 7.087880 8.834546 8.527483 5.081588 6.538711 10.205253 9.676862 4.260141 5.171923 11.180879 10.943148 2.473178 1.410062 2.840986 2.483246 0.000000 4.340507 8.977713 7.549199 7.602784 9.740256 9.010931 6.492849 6.596418 11.115266 9.815764 5.240925 5.326816 11.773520 11.184127 1.436622 2.549406 2.473248 3.027228 3.813558 0.000000 5.117322 10.049749 8.797809 9.332635 11.183258 10.794621 7.441980 8.625675 12.564825 11.873602 6.510247 7.219546 13.501177 13.185037 2.496162 2.858276 1.432449 4.331092 2.441960 3.787952 0.000000 6.221010 11.181158 9.813130 10.077193 12.130042 11.530027 8.578997 9.149408 13.522667 12.436389 7.436984 7.789134 14.300998 13.801359 2.497044 3.812487 1.435048 5.052409 4.276031 2.831128 2.490665 0.000000 4.267854 9.021433 7.845577 8.505815 10.222381 9.942792 6.464258 7.939983 11.582596 11.093195 5.680021 6.562300 12.582017 12.359073 2.867973 2.469727 2.460061 3.802539 1.420213 4.303049 1.398488 3.770568 0.000000 5.737348 10.318402 8.893179 8.881695 11.036151 10.259629 7.869476 7.823810 12.396406 10.989159 6.615947 6.610500 13.003258 12.357984 2.471042 3.820977 2.840964 4.424262 4.943100 1.397294 4.273399 2.441321 5.131924 0.000000 6.558766 11.357744 9.951068 10.052401 12.177136 11.465998 8.825573 9.031817 13.554443 12.258930 7.609319 7.750349 14.228743 13.631612 2.873599 4.326161 2.463107 5.281664 5.137444 2.456106 3.769080 1.394521 4.922926 1.429719 0.000000 5.363756 1.107730 2.192972 3.182984 2.193832 3.184889 3.019075 4.453761 3.021875 4.454761 4.333553 4.904374 4.330027 4.903448 8.854993 7.648380 10.056170 6.430175 7.852794 9.117963 10.170084 11.279490 9.165636 10.431033 11.453029 0.000000 5.354371 1.107748 2.192853 3.184472 2.194329 3.185532 3.008892 4.447640 3.022369 4.455314 4.334592 4.900173 4.330660 4.904069 9.081672 7.751509 10.226548 6.583052 7.769605 9.499945 10.193465 11.536154 9.063776 10.872561 11.830071 1.775479 0.000000 2.606006 2.962205 2.189440 3.467391 4.337974 4.548089 1.094799 3.949142 5.602280 5.934023 2.169993 3.448299 6.770617 6.907105 6.177113 4.830707 7.249510 3.827044 4.825788 6.752231 7.203811 8.572801 6.123870 8.129952 8.959804 3.093808 3.072401 0.000000 4.676713 4.605998 3.463014 2.187206 4.281797 2.949907 3.950488 1.095884 5.409099 3.169190 3.460837 2.174248 5.520765 4.576021 7.250831 6.476882 8.655762 5.063759 7.314885 6.958223 9.271482 9.587990 8.685237 8.083739 9.347374 5.325685 5.310837 5.044497 0.000000 7.996199 2.947268 4.324683 4.536488 2.180906 3.460871 5.580875 5.924564 1.096212 3.956141 6.766292 6.895668 2.185334 3.455041 11.602933 10.393284 12.861348 9.082825 10.615606 11.767801 12.996406 14.079404 11.956320 13.069252 14.180542 3.068591 3.068771 5.861676 6.403646 0.000000 6.913755 4.609227 4.283181 2.948119 3.467068 2.188962 5.406296 3.170195 3.955881 1.095937 5.533467 4.571270 3.453201 2.182167 9.809302 8.961784 11.225277 7.508053 9.699096 9.506546 11.789497 12.179549 11.103179 10.611697 11.913928 5.321759 5.322315 6.409684 2.654753 5.052049 0.000000 2.757702 5.422508 3.915284 3.429805 5.774022 4.783723 3.456541 2.172174 7.119461 5.464727 2.187663 1.096254 7.586877 6.871041 4.812662 4.079075 6.188412 2.771199 5.009888 4.654126 6.815111 7.151057 6.322094 5.865813 7.024520 5.991317 5.972531 4.345020 2.499324 7.943437 5.126576 0.000000 9.454519 4.818427 5.793629 5.365378 3.427189 3.914631 7.185919 6.508029 2.181394 3.448256 8.084424 7.775685 1.095800 2.178670 12.907350 11.816207 14.260691 10.400610 12.235667 12.854385 14.567678 15.384188 13.630962 14.077700 15.308641 5.144027 5.144620 7.745610 6.572047 2.514142 4.351038 8.678329 0.000000 9.020683 5.423897 5.777000 4.784708 3.915831 3.429718 7.118060 5.472308 3.450467 2.177250 7.604707 6.874132 2.177676 1.095868 12.147304 11.219439 13.558121 9.757757 11.851465 11.891021 14.048689 14.558181 13.267288 13.013374 14.319394 5.983504 5.984066 7.955945 5.136011 4.352944 2.510554 7.554851 2.499566 0.000000 2.107584 6.372935 4.913136 4.964126 7.101675 6.393908 3.938245 4.043629 8.486581 7.282616 2.638267 2.739016 9.169859 8.639323 2.760418 2.214461 4.203144 1.106690 3.466567 2.660096 4.965192 5.165458 4.678620 4.002144 5.095803 6.609529 6.918681 4.392751 4.586452 9.152385 7.084026 2.322880 10.255991 9.409599 0.000000 2.464297 6.901741 5.775609 6.540337 8.125329 7.933432 4.398493 6.159703 9.467223 9.143975 3.793302 4.876114 10.499720 10.354366 3.452575 2.147531 3.935454 2.646349 1.094579 4.691074 3.438356 5.370499 2.194313 5.912358 6.203827 7.113107 6.890948 4.027829 7.022272 9.820413 9.260475 4.913679 11.533179 11.299889 3.744609 0.000000 3.968097 8.257229 6.817468 6.746769 8.910835 8.115067 5.888107 5.703620 10.266394 8.856445 4.615146 4.520197 10.857614 10.221559 2.199977 2.806955 3.474189 2.708317 4.203562 1.094030 4.687490 3.924686 4.974546 2.146413 3.437030 8.416042 8.861393 6.286178 6.009495 10.964471 8.517003 3.841345 11.933189 10.898530 1.980985 4.899846 0.000000 6.189370 11.079579 9.855214 10.416044 12.241058 11.875990 8.488382 9.714312 13.616720 12.961995 7.589507 8.307671 14.572061 14.270605 3.483285 3.954894 2.183401 5.427672 3.440792 4.654865 1.096630 2.704676 2.171836 4.895002 4.095133 11.182855 11.185350 8.199332 10.352472 14.023633 12.877950 7.887188 15.634860 15.137504 6.046216 4.353192 5.629108 0.000000 7.114126 12.098831 10.756723 11.077096 13.097732 12.537200 9.485029 10.174267 14.491044 13.470801 8.384961 8.798703 15.304013 14.832493 3.482540 4.679137 2.182946 6.009093 4.894108 3.927708 2.701269 1.096627 4.095293 3.442070 2.167274 12.184467 12.401961 9.405868 10.631759 15.016785 13.229800 8.173871 16.385977 15.603586 6.208293 5.973813 5.021308 2.450538 0.000000 4.900268 9.359309 8.289305 9.058534 10.628829 10.458347 6.904680 8.602988 11.953943 11.657274 6.281430 7.265212 13.014295 12.877783 3.963106 3.453347 3.454389 4.663789 2.180844 5.398236 2.167743 4.655972 1.095203 6.200000 5.894938 9.499122 9.279359 6.435747 9.397477 12.252941 11.734083 7.113583 14.039330 13.816418 5.621745 2.525543 6.054996 2.507679 4.794230 0.000000 6.371459 10.671704 9.247783 9.098884 11.269016 10.411666 8.341945 7.989533 12.595337 11.028328 7.078029 6.893631 13.105980 12.384170 3.460431 4.708147 3.936577 5.071543 5.923439 2.161978 5.369002 3.429629 6.203776 1.095629 2.188759 10.778990 11.309280 8.701146 8.128508 13.317011 10.577779 6.107209 14.165531 12.970786 4.443090 6.842359 2.463335 5.971957 4.343476 7.279402 0.000000 7.638289 12.389260 10.980413 11.034757 13.174314 12.429436 9.881603 9.981826 14.542582 13.173402 8.656682 8.735119 15.180729 14.545840 3.968760 5.421408 3.458409 6.351862 6.205624 3.442665 4.655326 2.166806 5.896142 2.191596 1.095247 12.470452 12.888327 10.031644 10.237572 15.185181 12.785887 7.972379 16.256564 15.199470 6.102242 7.280216 4.329765 4.795195 2.506226 6.816653 2.515809 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C24H17N</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="0.771141"
                                 y3="-0.915797"
                                 z3="-0.199636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-4.15329"
                                 y3="-1.633409"
                                 z3="0.761373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.910127"
                                 y3="-0.899191"
                                 z3="0.27101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.278833"
                                 y3="0.373672"
                                 z3="-0.269152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-5.276836"
                                 y3="-0.651749"
                                 z3="0.44497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.739847"
                                 y3="0.525761"
                                 z3="-0.163655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.573141"
                                 y3="-1.31279"
                                 z3="0.280721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.288836"
                                 y3="1.228978"
                                 z3="-0.804497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-6.659026"
                                 y3="-0.77222"
                                 z3="0.668744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.592264"
                                 y3="1.585242"
                                 z3="-0.549349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.563441"
                                 y3="-0.440127"
                                 z3="-0.223107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.939514"
                                 y3="0.824016"
                                 z3="-0.777128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-7.513453"
                                 y3="0.291662"
                                 z3="0.281781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.982242"
                                 y3="1.4592"
                                 z3="-0.321946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.308975"
                                 y3="0.311456"
                                 z3="0.104043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.182501"
                                 y3="-0.579059"
                                 z3="-0.121006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.653376"
                                 y3="-0.230941"
                                 z3="0.000934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.790633"
                                 y3="-0.100131"
                                 z3="-0.048004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.420607"
                                 y3="-1.935306"
                                 z3="-0.424609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.174057"
                                 y3="1.704711"
                                 z3="0.42734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.839025"
                                 y3="-1.616545"
                                 z3="-0.311391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.783468"
                                 y3="0.626841"
                                 z3="0.216491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.739017"
                                 y3="-2.454889"
                                 z3="-0.51859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.293445"
                                 y3="2.515341"
                                 z3="0.632964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.613152"
                                 y3="1.975847"
                                 z3="0.526111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.097042"
                                 y3="-1.861756"
                                 z3="1.843852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.291612"
                                 y3="-2.60191"
                                 z3="0.241778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.265704"
                                 y3="-2.288009"
                                 z3="0.671894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.561566"
                                 y3="2.19284"
                                 z3="-1.248962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-7.076556"
                                 y3="-1.67234"
                                 z3="1.134719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.189252"
                                 y3="2.491037"
                                 z3="-1.016461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.17067"
                                 y3="1.465096"
                                 z3="-1.223971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-8.593359"
                                 y3="0.212125"
                                 z3="0.449875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.65767"
                                 y3="2.270978"
                                 z3="-0.614757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.630081"
                                 y3="0.975082"
                                 z3="0.159126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.549209"
                                 y3="-2.577358"
                                 z3="-0.587517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.180696"
                                 y3="2.153083"
                                 z3="0.522728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.860388"
                                 y3="-2.008903"
                                 z3="-0.385348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.789558"
                                 y3="0.198494"
                                 z3="0.133478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.888785"
                                 y3="-3.513472"
                                 z3="-0.756161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.160616"
                                 y3="3.57451"
                                 z3="0.879781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.481681"
                                 y3="2.62288"
                                 z3="0.689117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                        </bondArray>
                        <formula concise="C24H17N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">302.2634999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H17N/c1-3-10-22-17(6-1)8-5-9-19(22)16-25-21-12-13-24-20(15-21)14-18-7-2-4-11-23(18)24/h1-13,15-16H,14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,13,24,14,23,22,9,21,19,20,10,12,8,2,7,18,17,5,16,3,11,15,6,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2/rA:42N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s3;s4;s5;s6;s1s7;s8s11;s9;s10s13;;s15;s15;s1s16;s16;s15;s17;s17;s19s21;s20;s22s24;s2;s2;s7;s8;s9;s10;s12;s13;s14;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7783474 0.0712360 0.0664650</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= 17020 NPrTT= 88147 LenC2= 13044 LenP2D= 40843.</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= 284 RedAO= T EigKep= 3.39D-04 NBF= 284</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</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= 266 266 266 266 266 MxSgAt= 42 MxSgA2= 42.</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">-977.904057424159</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.008704416454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.104646992294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.148904213359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.140199796905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.164191759831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015287546472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.190041803578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025850043746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.191966619974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001924816397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.192047279408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080659433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.192077875486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030596078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.192178696634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000100821148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.192196927661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018231028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.192182944153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000013983508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.192198919542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015975389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.192199513862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000594320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.192199515590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.192199515823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.192199515855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.192199515869</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">-978.192199516</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.730787057461e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.810484816703e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.089331187053e+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=      264478 IEndB=      264478 NGot=   402653184 MDV=   402486287</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402486287 LenY=   402405190</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=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 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=111111111111111111111111111111111111111111</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= 402652476 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= 640000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 2.31D+03 3.84D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 2.81D+02 3.46D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 1.58D+00 9.96D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 8.26D-04 1.97D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">98 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 1.44D-07 2.35D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 1.22D-11 2.10D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 3.62D-15 3.53D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.97D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 623 with 129 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 343.62 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">635.090 -6.408 271.958 -4.764 -6.497 123.825</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1113.163 -23.184 622.836 -14.811 -22.038 215.031</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">PT5657S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Dec  9 16:16:16 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="84">-14.00028 -9.94570 -9.93867 -9.92707 -9.92293 -9.92161 -9.91397 -9.91350 -9.91346 -9.91238 -9.91232 -9.91221 -9.91195 -9.91136 -9.91124 -9.91107 -9.90964 -9.90896 -9.90779 -9.90745 -9.90583 -9.90565 -9.90542 -9.90527 -9.90262 -0.85717 -0.80717 -0.79975 -0.76489 -0.75085 -0.72649 -0.71246 -0.69343 -0.67689 -0.67432 -0.66526 -0.64238 -0.62524 -0.59585 -0.57023 -0.56357 -0.55833 -0.53766 -0.52597 -0.51884 -0.49549 -0.47459 -0.46519 -0.45938 -0.45152 -0.44002 -0.43208 -0.41443 -0.40145 -0.39921 -0.39509 -0.39222 -0.38861 -0.38426 -0.37814 -0.37401 -0.36672 -0.36045 -0.35886 -0.35583 -0.33905 -0.33367 -0.32614 -0.32192 -0.31273 -0.30848 -0.30071 -0.29888 -0.29437 -0.29248 -0.28856 -0.26609 -0.24234 -0.22806 -0.22772 -0.21921 -0.21465 -0.20022 -0.17946</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="200">-0.10071 -0.06289 -0.04864 -0.04602 -0.04009 -0.02744 0.00146 0.01823 0.05067 0.07942 0.08188 0.08659 0.09540 0.10367 0.10883 0.11551 0.12219 0.12556 0.12784 0.12963 0.13236 0.13556 0.13865 0.14293 0.14565 0.14707 0.15890 0.17381 0.18070 0.18154 0.18950 0.19532 0.19858 0.20678 0.21321 0.21968 0.22021 0.22210 0.22639 0.23142 0.23581 0.24620 0.24913 0.25740 0.26127 0.26545 0.26950 0.27562 0.28370 0.28826 0.29378 0.29589 0.29734 0.29965 0.30822 0.31235 0.31886 0.32140 0.33224 0.33456 0.33962 0.34322 0.34458 0.35078 0.35090 0.35476 0.35905 0.36097 0.36553 0.36887 0.37101 0.37382 0.37978 0.38510 0.38685 0.38790 0.39508 0.39749 0.39849 0.40188 0.40367 0.40481 0.41022 0.41508 0.42283 0.42550 0.42851 0.43257 0.43594 0.43740 0.44363 0.45077 0.45941 0.46183 0.47062 0.47613 0.48555 0.49021 0.50912 0.51298 0.52061 0.52513 0.53704 0.54192 0.55583 0.56440 0.56692 0.57561 0.58670 0.59234 0.60425 0.61033 0.61973 0.62385 0.62832 0.63685 0.64222 0.64563 0.66344 0.66638 0.68775 0.69008 0.71385 0.72236 0.73521 0.74643 0.76302 0.77189 0.78931 0.80598 0.83385 0.84080 0.85773 0.89458 0.92397 0.92480 0.93495 0.94357 0.94985 0.95806 0.96489 0.97282 0.97843 0.99469 1.00084 1.00377 1.01161 1.02339 1.04178 1.04849 1.05348 1.07577 1.10082 1.12443 1.14348 1.14902 1.16219 1.17764 1.19215 1.19961 1.20147 1.21385 1.22985 1.24570 1.26428 1.28426 1.30689 1.35187 1.39849 1.41754 1.45719 1.46189 1.46663 1.47881 1.54289 22.26067 22.30935 22.45187 22.47109 22.52935 22.55215 22.56573 22.57700 22.59318 22.60870 22.62265 22.62576 22.64717 22.66738 22.67203 22.69453 22.70833 22.72975 22.73787 22.74288 22.76050 22.78670 22.78976 22.81854 31.56805</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="42">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">N C C C C C C C C C C C C C C C C C C C C C C C C 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="42">-0.066779 -0.694569 0.305315 0.180779 0.278477 0.179023 -0.577718 -0.394519 -0.422059 -0.394339 0.238942 -0.361241 -0.237426 -0.235631 0.215307 0.282967 0.408335 -0.385465 -0.396324 -0.362264 -0.439151 -0.425370 -0.238295 -0.259012 -0.246582 0.245772 0.246460 0.266284 0.237890 0.241147 0.237789 0.240353 0.225344 0.225319 0.209945 0.280728 0.222218 0.240052 0.238343 0.230728 0.228660 0.230563</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 C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.066779 -0.202337 0.305315 0.180779 0.278477 0.179023 -0.311434 -0.156629 -0.180912 -0.156550 0.238942 -0.120888 -0.012082 -0.010311 0.215307 0.282967 0.408335 -0.175520 -0.115596 -0.140045 -0.199098 -0.187027 -0.007567 -0.030352 -0.016019</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">2.67083202e-01 2.72161927e-01 1.52820862e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.35089957e+02 -6.40763315e+00 2.71957817e+02 -4.76412581e+00 -6.49666852e+00 1.23825317e+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">-4.0548 0.0002 0.0003 0.0010 3.0058 6.4019 17.6875 28.6299 36.7285</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="120">17.2412 28.3458 36.7239 73.5563 105.8680 132.0260 146.5972 160.5200 169.9335 183.7534 222.9372 241.0247 245.1239 278.6439 357.9929 363.8265 416.0713 422.4144 430.2261 437.4807 456.1659 475.0185 496.9429 504.1521 512.4911 531.8238 542.1018 556.0331 576.3976 601.1843 636.0343 648.4788 652.5215 709.4437 710.6404 740.8850 743.9889 746.3499 775.8333 783.9276 788.7703 797.5424 818.5072 821.9820 830.2459 867.5015 870.8371 883.3581 893.0681 924.5163 937.0165 940.5635 950.2216 962.7882 966.1268 969.7417 984.8672 992.7835 994.0433 1002.6095 1014.9806 1025.0928 1036.8097 1087.2698 1094.9126 1115.5576 1131.2493 1143.5328 1153.1356 1168.3407 1175.2506 1184.9946 1187.5652 1201.0352 1206.4188 1236.7863 1241.2829 1263.4888 1278.0738 1291.0327 1306.9747 1348.7488 1364.3623 1388.1404 1391.9598 1406.1922 1415.7509 1426.2652 1440.0520 1444.1199 1445.5041 1458.8275 1461.4487 1486.3038 1520.6895 1557.0830 1568.2107 1587.2330 1589.8815 1595.4296 1620.3107 1628.2390 1632.2388 2983.4424 2990.4076 3027.7410 3120.9479 3122.6216 3123.7851 3124.9183 3128.3571 3133.9356 3141.8309 3145.5783 3146.1934 3150.4508 3151.5451 3160.7625 3164.1333 3165.9395</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">4.3834 5.5511 5.2889 5.0341 5.1366 3.6705 4.5296 3.9612 6.4552 3.8313 4.4142 2.4359 3.3674 4.0552 4.7387 5.6094 3.0919 4.1519 3.3399 2.8724 4.8830 3.2627 5.3957 3.4514 6.2094 4.5270 4.5513 4.0439 6.9391 3.0864 6.4244 4.3205 4.1435 3.6127 4.0262 1.9949 3.3170 1.3492 2.2527 4.7105 1.9061 4.3645 1.4529 4.4159 1.7304 1.5241 2.9006 1.7997 1.5603 3.4239 1.4931 1.4070 1.4000 1.6074 1.4367 1.8713 1.3377 1.6158 3.5740 1.4016 3.9530 2.1423 2.2543 2.0471 2.1363 1.8332 1.1526 1.4717 1.3926 1.1377 1.1105 1.2653 1.5988 1.8880 2.4437 1.8640 1.8658 1.9848 1.9369 1.5943 1.9933 2.2106 3.7282 4.5137 2.2088 2.7532 4.4161 1.1683 2.6171 2.5676 2.9894 2.7564 2.9417 3.8139 3.7704 5.9439 6.8922 6.4368 6.5896 6.0385 7.2881 7.3344 6.4893 1.0608 1.0850 1.0993 1.0853 1.0866 1.0868 1.0868 1.0894 1.0884 1.0947 1.0958 1.0921 1.0932 1.0941 1.1003 1.0978 1.0997</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="120">0.0008 0.0026 0.0042 0.0160 0.0339 0.0377 0.0574 0.0601 0.1098 0.0762 0.1293 0.0834 0.1192 0.1855 0.3578 0.4375 0.3154 0.4365 0.3642 0.3239 0.5987 0.4338 0.7851 0.5168 0.9609 0.7544 0.7880 0.7366 1.3583 0.6572 1.5312 1.0705 1.0395 1.0713 1.1980 0.6452 1.0818 0.4428 0.7989 1.7056 0.6987 1.6357 0.5735 1.7579 0.7027 0.6758 1.2960 0.8274 0.7332 1.7243 0.7724 0.7334 0.7448 0.8779 0.7901 1.0368 0.7645 0.9383 2.0807 0.8301 2.3993 1.3264 1.4277 1.4258 1.5090 1.3442 0.8691 1.1339 1.0911 0.9150 0.9037 1.0468 1.3285 1.6046 2.0955 1.6799 1.6938 1.8669 1.8641 1.5656 2.0061 2.3693 4.0889 5.1244 2.5215 3.2076 5.2151 1.4003 3.1976 3.1549 3.6803 3.4563 3.7018 4.9640 5.1371 8.4907 9.9865 9.5544 9.8139 9.0559 11.2735 11.4564 10.1863 5.5633 5.7167 5.9376 6.2285 6.2423 6.2485 6.2530 6.2815 6.2985 6.3666 6.3885 6.3692 6.3930 6.4025 6.4765 6.4758 6.4943</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="120">0.1665 0.3117 0.1651 0.0043 1.2640 0.7187 1.0707 4.7392 0.1923 3.3231 11.8407 9.7928 11.0356 1.6665 4.5270 2.3363 5.2172 8.7795 19.3200 2.9544 0.5318 2.5769 3.3520 1.6987 1.4673 1.9894 2.3852 3.5916 3.7451 2.3952 15.4619 7.8983 0.3581 0.3882 2.3772 39.4675 10.3625 15.7089 61.7771 4.9237 72.7113 10.9861 42.7620 1.7363 28.6616 0.7007 3.6976 4.9192 14.2855 9.4477 4.3038 1.1314 0.4497 20.0327 0.4175 11.4159 0.3283 0.2133 4.2693 5.0311 5.9436 5.8924 10.0861 3.7946 3.4214 7.9684 0.2200 2.8594 1.0896 1.5985 0.9877 0.7591 2.2722 9.3415 5.6015 5.9576 41.1878 5.1316 9.4390 3.0045 1.9981 6.1207 21.5088 8.1350 4.2262 0.5260 1.9940 20.1554 1.5286 40.6308 18.6592 9.6202 8.4244 21.1877 8.7038 58.3167 1.0991 1.7822 0.7657 12.4131 2.7275 3.7980 4.8880 13.4369 36.6255 7.4644 7.4383 1.9530 12.5689 1.8544 1.6998 5.3744 25.4567 22.6966 19.4609 2.3371 44.3093 55.2390 28.4158 23.8582</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="42">7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <formula convention="iupac:inchi"
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            </molecule>
         </module>
      </module>
   </module>
</module>
