<?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">000224080</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(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">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="5.60461"
                        y3="0.14063"
                        z3="1.50975"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.53659"
                        y3="-1.28261"
                        z3="-0.2115"/>
                  <atom elementType="N"
                        id="a3"
                        x3="5.06362"
                        y3="-0.63801"
                        z3="-0.5933"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.68346"
                        y3="0.43692"
                        z3="0.13019"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.76949"
                        y3="1.59396"
                        z3="0.0918"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.90262"
                        y3="-0.7575"
                        z3="0.01591"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.4283"
                        y3="1.10832"
                        z3="-0.04433"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.45392"
                        y3="-0.39014"
                        z3="-0.09474"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.0599"
                        y3="0.36657"
                        z3="0.24975"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.02686"
                        y3="2.95149"
                        z3="0.16104"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.50138"
                        y3="-2.00299"
                        z3="0.02254"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.36615"
                        y3="1.98921"
                        z3="-0.11522"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.66691"
                        y3="-0.90697"
                        z3="0.25556"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.93633"
                        y3="3.84321"
                        z3="0.09229"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.90558"
                        y3="-2.06702"
                        z3="0.14438"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.63367"
                        y3="3.37293"
                        z3="-0.04403"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.86126"
                        y3="-1.01541"
                        z3="-0.2961"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.59985"
                        y3="-0.6462"
                        z3="0.84423"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.52104"
                        y3="-1.26009"
                        z3="-1.51567"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.64266"
                        y3="-0.75425"
                        z3="-0.45071"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.98419"
                        y3="-0.51756"
                        z3="0.76932"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.90438"
                        y3="-1.12644"
                        z3="-1.59459"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.96565"
                        y3="-0.20012"
                        z3="0.40162"/>
                  <atom elementType="C"
                        id="a24"
                        x3="7.40178"
                        y3="-0.19572"
                        z3="-0.04654"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.66588"
                        y3="1.26461"
                        z3="0.33789"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.0407"
                        y3="3.3294"
                        z3="0.26567"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.90312"
                        y3="-2.91094"
                        z3="-0.06341"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.66006"
                        y3="1.6367"
                        z3="-0.22349"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.7504"
                        y3="-0.97564"
                        z3="0.34938"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.12448"
                        y3="4.91533"
                        z3="0.14711"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.39268"
                        y3="-3.04124"
                        z3="0.15134"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.1971"
                        y3="4.07564"
                        z3="-0.09602"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.08899"
                        y3="-0.47216"
                        z3="1.79161"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.9468"
                        y3="-1.55866"
                        z3="-2.39271"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.55541"
                        y3="-0.23192"
                        z3="1.66115"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.4044"
                        y3="-1.31517"
                        z3="-2.54204"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.43501"
                        y3="-0.90307"
                        z3="-1.50674"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.76092"
                        y3="-1.19636"
                        z3="-0.32054"/>
                  <atom elementType="H"
                        id="a39"
                        x3="8.04521"
                        y3="0.15794"
                        z3="0.77783"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.57786"
                        y3="0.47639"
                        z3="-0.89619"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
               </bondArray>
               <formula concise="C21H16N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">296.2374999999998</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/C21H16N2O/c1-14(24)22-15-10-12-16(13-11-15)23-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-13,22H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,13,14,15,16,9,10,11,12,21,22,18,19,23,20,17,4,5,6,7,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.1/rA:40O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s4;s5;s6;s7;s9;s10;s11s13;s12s14;s2;s17;s17;s3;s18s20;s19s20;s1s3;s23;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s21;s22;s3;s24;s24;s24;/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-635.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=000224080.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">000224080</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="40">0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">23 8 17 20 23 37 5 6 9 7 10 8 11 8 12 13 25 14 26 15 27 16 28 15 29 16 30 31 32 18 19 21 33 22 34 21 22 35 36 24 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.2142 1.2852 1.4257 1.4328 1.4125 1.0211 1.475 1.4316 1.3834 1.4329 1.3834 1.4986 1.382 1.4995 1.3817 1.4108 1.0869 1.4104 1.087 1.4109 1.0907 1.4111 1.0905 1.392 1.0897 1.3916 1.0899 1.0892 1.0894 1.4079 1.408 1.3923 1.0903 1.392 1.09 1.4064 1.4114 1.0969 1.0878 1.5044 1.0979 1.1039 1.0976</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">8 20 20 23 5 5 6 4 4 7 4 4 8 5 5 8 2 2 6 4 4 13 5 5 14 6 6 15 7 7 16 9 9 15 10 10 16 11 11 13 12 12 14 2 2 18 17 17 21 17 17 22 3 3 21 18 18 20 19 19 20 1 1 3 23 23 23 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">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 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">17 23 37 37 6 9 9 7 10 10 8 11 11 8 12 12 6 7 7 13 25 25 14 26 26 15 27 27 16 28 28 15 29 29 16 30 30 13 31 31 14 32 32 18 19 19 21 33 33 22 34 34 21 22 22 20 35 35 20 36 36 3 24 24 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">125.1069 126.0401 115.3839 118.5759 108.3265 131.1985 120.475 108.4577 130.7811 120.7609 109.1865 121.0137 129.7995 109.0187 120.5521 130.4279 121.7687 133.2198 105.0101 118.3173 121.3114 120.3713 118.3026 121.2966 120.4008 118.1976 120.8111 120.9913 118.4782 121.4949 120.0269 121.1058 119.0156 119.8786 120.9904 119.0791 119.9305 120.8906 119.0914 120.018 120.915 119.0483 120.0367 121.0283 118.5724 120.0852 120.1493 119.9883 119.8583 119.8733 119.8459 120.28 122.4784 117.3548 120.1664 119.7768 119.8729 120.3502 119.9471 119.3089 120.7435 122.6779 123.7018 113.6201 112.5787 109.5647 112.6769 106.7208 108.2068 106.7619</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="102">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">17 17 8 8 23 23 37 37 20 20 37 37 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 4 4 7 7 4 4 11 11 4 4 8 8 5 5 12 12 5 5 8 8 4 4 25 25 5 5 26 26 6 6 27 27 7 7 28 28 9 9 29 29 10 10 30 30 2 2 19 19 2 2 18 18 17 17 33 33 17 17 34 34 3 3 22 22 3 3 21 21 1 1 1 3 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">8 8 17 17 20 20 20 20 23 23 23 23 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="102">6 7 18 19 21 22 21 22 1 24 1 24 7 10 7 10 8 11 8 11 13 25 13 25 8 12 8 12 14 26 14 26 2 7 2 7 15 27 15 27 2 6 2 6 16 28 16 28 15 29 15 29 16 30 16 30 13 31 13 31 14 32 14 32 11 31 11 31 12 32 12 32 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 18 35 18 35 19 36 19 36 38 39 40 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="102">-178.7386 1.7602 75.3181 -111.113 -4.3978 175.828 175.5128 -4.2614 -0.566 179.5653 179.526 -0.3427 -0.0714 179.76 179.965 -0.2036 0.199 -179.9848 -179.8328 -0.0166 179.9526 -0.0736 -0.0073 179.9665 -0.0842 179.5527 -179.9357 -0.2987 -179.7252 0.2692 0.0888 -179.9169 -179.8669 -0.2432 0.3381 179.9618 0.0356 -179.9188 179.8097 -0.1447 179.7593 0.1983 0.17 -179.3909 0.2984 -179.7138 179.8475 -0.1647 0.0111 179.9874 -179.963 0.0133 0.1093 -179.9096 -179.8851 0.096 -0.0318 -179.9933 179.9225 -0.0389 -0.1015 179.8206 179.9105 -0.1674 0.0086 179.9697 -179.9675 -0.0064 -0.1056 179.9731 179.9134 -0.0079 173.6769 -5.5802 0.2045 -179.0526 -174.1164 5.5525 -0.4849 179.1839 0.169 -179.8593 179.4271 -0.6012 0.3889 -179.8401 -179.2785 0.4925 179.9673 -0.0043 -0.2647 179.7637 179.7639 -0.0037 -0.0157 -179.7834 118.6029 0.0179 -118.6808 -61.53 179.8851 61.1864</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">225</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</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">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 15576 NPrTT= 80752 LenC2= 12792 LenP2D= 40411.</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= 272 RedAO= T EigKep= 1.34D-04 NBF= 272</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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 10 out of a maximum of 225</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="114">0.00582 0.00674 0.01021 0.01197 0.01387 0.01479 0.01525 0.01599 0.01658 0.01712 0.01736 0.01786 0.01818 0.01963 0.01987 0.02022 0.02024 0.02050 0.02062 0.02074 0.02076 0.02079 0.02083 0.02091 0.02100 0.02122 0.02130 0.02133 0.02144 0.02184 0.02189 0.02196 0.02202 0.03683 0.05111 0.07160 0.07511 0.13783 0.15831 0.15915 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16008 0.16019 0.16029 0.16033 0.16395 0.20897 0.21999 0.22005 0.22155 0.22622 0.22705 0.22836 0.23273 0.23968 0.24413 0.24508 0.24530 0.24949 0.24990 0.25003 0.25088 0.30300 0.31264 0.31744 0.33102 0.33524 0.33932 0.33971 0.34586 0.34614 0.34731 0.34764 0.34814 0.34831 0.34859 0.34893 0.34935 0.35059 0.35151 0.35175 0.35317 0.36145 0.38344 0.38505 0.40465 0.40696 0.41105 0.41286 0.41356 0.42762 0.43105 0.43727 0.44165 0.44217 0.45113 0.45301 0.45785 0.46058 0.47093 0.47187 0.47689 0.48409 0.49509 0.52871 0.73342 0.84254</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.28954455D-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">0.00107444 0.00000110 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000106 0.00000041 0.00000041</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="215">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="215">2.39178 2.48105 2.66726 2.69097 2.64291 1.93356 2.79715 2.69520 2.65969 2.71128 2.65864 2.82151 2.65513 2.84870 2.66463 2.68069 2.07040 2.67838 2.07022 2.67839 2.06811 2.67863 2.06513 2.67994 2.07094 2.67588 2.07061 2.07016 2.06979 2.69400 2.69087 2.65873 2.07018 2.65307 2.06770 2.68747 2.68871 2.06233 2.07499 2.89093 2.09003 2.07736 2.09008 2.21135 2.24999 2.00896 2.02423 1.88636 2.29708 2.09974 1.90070 2.27469 2.10752 1.90987 2.11775 2.25543 1.88701 2.09616 2.29838 2.11254 2.32929 1.84055 2.06885 2.11689 2.09745 2.07401 2.11086 2.09828 2.06579 2.09415 2.12324 2.07676 2.11392 2.09251 2.11089 2.08743 2.08486 2.10488 2.09059 2.08769 2.10334 2.09307 2.08677 2.10679 2.08685 2.08954 2.14851 2.06493 2.06259 2.12047 2.08031 2.08195 2.10499 2.07086 2.10727 2.15185 2.05168 2.07953 2.08972 2.11223 2.08124 2.10766 2.08289 2.09252 2.15758 2.14224 1.98337 1.94337 1.89341 1.94563 1.89637 1.88690 1.89713 -2.99386 0.19762 0.90916 -2.36316 -0.03400 3.12510 3.10585 -0.01824 -0.00685 3.13357 3.13650 -0.00627 -0.01954 3.09625 3.12813 -0.03926 0.02343 -3.13468 -3.12343 0.00165 3.13204 -0.00974 -0.00285 3.13855 0.00787 3.09500 -3.11084 -0.02370 -3.10200 0.03039 0.01119 -3.13961 -3.12239 -0.01836 0.03741 3.14144 0.00142 -3.13919 3.12291 -0.01770 3.10332 0.00606 0.02482 -3.07243 0.01644 -3.12552 3.08870 -0.05326 0.00104 -3.14117 -3.14036 0.00062 0.00807 -3.14008 -3.12439 0.01066 -0.00323 3.13927 3.13736 -0.00333 0.00268 3.13923 -3.13855 -0.00199 0.00204 -3.14045 -3.13894 0.00175 -0.01520 3.13144 3.13293 -0.00361 3.03886 -0.06980 0.02783 -3.08084 -3.07387 0.07948 -0.05647 3.09687 0.01478 -3.12868 3.12342 -0.02004 0.04290 -3.11549 -3.11070 0.01410 3.13008 -0.00968 -0.02929 3.11414 3.12559 0.00089 0.00076 -3.12395 2.06808 -0.01796 -2.10630 -1.07235 3.12480 1.03645</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="215">0.00013 0.00000 -0.00007 -0.00009 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 -0.00004 0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00003 0.00000 -0.00003 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00008 0.00000 -0.00002 0.00003 0.00000 0.00001 0.00006 0.00000 -0.00003 0.00000 -0.00004 0.00003 0.00002 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00004 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00003 0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00003 -0.00007 0.00001 -0.00002 0.00003 0.00004 0.00003 0.00003 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="215">0.00007 -0.00006 0.00010 0.00004 -0.00006 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00001 0.00000 0.00000 -0.00004 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00002 0.00003 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00003 -0.00006 0.00002 0.00000 0.00003 0.00001 0.00002 -0.00003 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00036 0.00012 -0.00004 -0.00008 0.00002 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00004 -0.00001 0.00003 0.00007 -0.00008 0.00014 -0.00014 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00001 0.00001 -0.00005 -0.00001 0.00006 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00025 0.00017 0.00008 -0.00003 0.00000 0.00004 -0.00007 0.00013 -0.00006 0.00006 -0.00007 0.00000 -0.00002 -0.00001 0.00002 0.00003 -0.00004 0.00002 0.00006 -0.00006 -0.00001 -0.00002 -0.00001 -0.00005 0.00005 0.00000 0.00003 -0.00074 -0.00117 0.00235 0.00243 0.00001 0.00018 -0.00005 0.00012 0.00017 0.00004 0.00023 0.00010 0.00019 0.00036 0.00002 0.00020 -0.00040 -0.00015 -0.00026 0.00000 0.00020 0.00012 0.00002 -0.00006 0.00010 0.00035 -0.00006 0.00019 -0.00031 -0.00020 -0.00012 -0.00001 0.00013 0.00045 -0.00015 0.00017 -0.00001 -0.00008 0.00029 0.00023 0.00006 -0.00033 -0.00024 -0.00063 -0.00012 -0.00020 0.00021 0.00013 -0.00001 -0.00003 0.00007 0.00005 -0.00002 0.00004 -0.00013 -0.00007 0.00002 0.00000 0.00009 0.00007 -0.00003 -0.00002 0.00005 0.00006 -0.00001 0.00001 0.00001 0.00003 0.00010 0.00009 0.00003 0.00003 0.00012 -0.00011 0.00004 -0.00019 -0.00004 0.00004 0.00000 0.00008 -0.00008 -0.00016 0.00016 0.00008 0.00000 -0.00001 -0.00009 -0.00009 0.00025 0.00033 0.00007 0.00016 -0.00020 -0.00019 -0.00003 -0.00003 0.00029 0.00024 0.00024 0.00041 0.00037 0.00037</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="215">0.00007 0.00009 -0.00023 -0.00030 0.00010 0.00001 0.00000 -0.00007 0.00006 -0.00002 0.00005 -0.00012 0.00004 0.00001 0.00008 -0.00004 -0.00001 -0.00006 -0.00001 -0.00002 -0.00003 -0.00006 -0.00004 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00005 0.00018 0.00006 0.00002 -0.00018 0.00001 -0.00008 0.00013 0.00001 0.00002 0.00024 0.00000 -0.00012 -0.00001 0.00027 -0.00009 0.00030 -0.00021 -0.00001 0.00002 0.00000 0.00004 0.00000 -0.00004 0.00001 -0.00001 0.00002 -0.00009 0.00000 0.00007 -0.00003 0.00002 0.00008 0.00002 0.00005 -0.00007 0.00003 0.00007 -0.00010 0.00003 0.00006 -0.00008 0.00001 0.00002 -0.00003 -0.00001 -0.00006 0.00007 0.00001 -0.00004 0.00004 -0.00002 -0.00006 0.00007 -0.00001 -0.00002 0.00003 0.00025 -0.00007 -0.00016 0.00013 0.00006 -0.00020 0.00003 -0.00015 0.00012 -0.00003 0.00016 -0.00013 0.00002 -0.00016 0.00014 0.00012 -0.00001 -0.00011 -0.00002 0.00018 -0.00016 -0.00048 0.00016 -0.00017 0.00009 0.00018 0.00024 0.00188 -0.00022 -0.00133 -0.00117 -0.00148 -0.00132 -0.00111 -0.00096 0.00020 0.00005 -0.00017 -0.00032 0.00036 0.00055 -0.00007 0.00012 -0.00102 -0.00042 -0.00065 -0.00005 0.00047 0.00033 0.00000 -0.00015 0.00044 0.00010 0.00027 -0.00008 -0.00013 -0.00015 0.00008 0.00007 -0.00032 0.00126 -0.00098 0.00060 0.00007 -0.00023 0.00080 0.00050 0.00084 -0.00103 0.00124 -0.00063 0.00002 0.00039 -0.00043 -0.00005 0.00004 -0.00004 0.00018 0.00010 -0.00003 -0.00003 -0.00002 -0.00002 -0.00004 -0.00012 0.00027 0.00018 0.00004 0.00012 -0.00033 -0.00024 -0.00002 0.00007 0.00006 0.00015 -0.00003 -0.00012 -0.00003 -0.00012 0.00000 0.00028 -0.00016 0.00011 -0.00016 -0.00022 0.00002 -0.00003 0.00022 0.00006 -0.00005 -0.00021 0.00006 0.00022 0.00012 0.00028 0.00002 0.00017 -0.00013 0.00002 -0.00015 -0.00031 -0.00001 -0.00017 -0.00287 -0.00279 -0.00308 -0.00272 -0.00264 -0.00294</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="215">0.00014 0.00003 -0.00013 -0.00027 0.00003 0.00001 0.00001 -0.00007 0.00007 -0.00005 0.00006 -0.00013 0.00003 -0.00002 0.00006 -0.00004 0.00000 -0.00005 0.00001 -0.00003 -0.00001 -0.00005 -0.00002 0.00006 0.00000 0.00005 0.00000 0.00000 0.00001 -0.00009 0.00012 0.00008 0.00002 -0.00015 0.00002 -0.00006 0.00010 0.00000 0.00004 0.00025 0.00001 -0.00009 0.00000 -0.00009 0.00003 0.00026 -0.00029 0.00001 0.00001 -0.00002 0.00002 0.00005 -0.00005 -0.00001 0.00002 0.00000 -0.00006 0.00007 -0.00001 0.00011 -0.00012 0.00008 0.00000 0.00006 -0.00006 0.00001 0.00009 -0.00010 0.00000 0.00007 -0.00007 -0.00005 0.00002 0.00003 0.00001 -0.00007 0.00006 0.00003 -0.00006 0.00004 -0.00002 -0.00006 0.00007 0.00000 -0.00003 0.00003 0.00001 0.00010 -0.00008 0.00009 0.00007 -0.00016 -0.00003 -0.00002 0.00005 0.00003 0.00010 -0.00013 0.00000 -0.00017 0.00017 0.00015 -0.00005 -0.00009 0.00005 0.00012 -0.00017 -0.00050 0.00015 -0.00022 0.00014 0.00018 0.00027 0.00115 -0.00139 0.00102 0.00126 -0.00146 -0.00114 -0.00116 -0.00084 0.00037 0.00009 0.00006 -0.00022 0.00055 0.00091 -0.00005 0.00032 -0.00142 -0.00057 -0.00091 -0.00005 0.00067 0.00044 0.00001 -0.00021 0.00054 0.00044 0.00021 0.00012 -0.00045 -0.00035 -0.00004 0.00006 -0.00019 0.00172 -0.00113 0.00077 0.00005 -0.00031 0.00109 0.00073 0.00090 -0.00136 0.00100 -0.00125 -0.00010 0.00019 -0.00022 0.00007 0.00002 -0.00007 0.00025 0.00015 -0.00005 0.00001 -0.00015 -0.00009 -0.00001 -0.00013 0.00036 0.00025 0.00001 0.00010 -0.00028 -0.00018 -0.00002 0.00009 0.00007 0.00018 0.00007 -0.00003 0.00000 -0.00009 0.00013 0.00016 -0.00012 -0.00008 -0.00021 -0.00018 0.00002 0.00005 0.00014 -0.00010 0.00011 -0.00013 0.00006 0.00021 0.00003 0.00019 0.00027 0.00050 -0.00006 0.00018 -0.00035 -0.00050 -0.00004 -0.00020 -0.00258 -0.00255 -0.00284 -0.00230 -0.00227 -0.00257</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="215">2.39192 2.48108 2.66712 2.69071 2.64295 1.93357 2.79717 2.69513 2.65975 2.71122 2.65869 2.82138 2.65517 2.84868 2.66469 2.68065 2.07040 2.67832 2.07023 2.67836 2.06809 2.67858 2.06512 2.68000 2.07094 2.67593 2.07062 2.07016 2.06979 2.69391 2.69098 2.65881 2.07021 2.65292 2.06772 2.68740 2.68882 2.06233 2.07503 2.89118 2.09004 2.07727 2.09009 2.21126 2.25002 2.00922 2.02394 1.88637 2.29709 2.09972 1.90071 2.27474 2.10746 1.90986 2.11778 2.25543 1.88695 2.09623 2.29837 2.11266 2.32917 1.84063 2.06885 2.11695 2.09739 2.07401 2.11096 2.09818 2.06579 2.09422 2.12317 2.07671 2.11393 2.09254 2.11090 2.08736 2.08492 2.10491 2.09053 2.08773 2.10333 2.09302 2.08684 2.10678 2.08682 2.08957 2.14852 2.06503 2.06251 2.12056 2.08038 2.08179 2.10496 2.07084 2.10733 2.15187 2.05178 2.07940 2.08972 2.11206 2.08141 2.10780 2.08283 2.09243 2.15763 2.14236 1.98320 1.94287 1.89356 1.94541 1.89651 1.88708 1.89740 -2.99271 0.19623 0.91018 -2.36190 -0.03547 3.12396 3.10469 -0.01908 -0.00648 3.13366 3.13656 -0.00648 -0.01900 3.09716 3.12808 -0.03894 0.02201 -3.13524 -3.12434 0.00160 3.13271 -0.00930 -0.00284 3.13833 0.00840 3.09545 -3.11063 -0.02359 -3.10245 0.03004 0.01115 -3.13955 -3.12257 -0.01664 0.03628 -3.14097 0.00147 -3.13950 3.12400 -0.01697 3.10421 0.00471 0.02582 -3.07368 0.01634 -3.12533 3.08848 -0.05319 0.00107 -3.14124 -3.14011 0.00077 0.00802 -3.14006 -3.12454 0.01057 -0.00325 3.13914 3.13772 -0.00308 0.00269 3.13934 -3.13883 -0.00218 0.00202 -3.14037 -3.13886 0.00194 -0.01513 3.13141 3.13294 -0.00370 3.03899 -0.06964 0.02771 -3.08092 -3.07407 0.07930 -0.05645 3.09692 0.01492 -3.12878 3.12352 -0.02018 0.04296 -3.11528 -3.11066 0.01429 3.13034 -0.00918 -0.02935 3.11432 3.12524 0.00038 0.00071 -3.12415 2.06550 -0.02050 -2.10915 -1.07466 3.12253 1.03388</array>
                     </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">0.000131 0.000020 0.005949 0.001074</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">-5.414880e-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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">23 8 17 20 23 37 5 6 9 7 10 8 11 8 12 13 25 14 26 15 27 16 28 15 29 16 30 31 32 18 19 21 33 22 34 21 22 35 36 24 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.2657 1.3129 1.4115 1.424 1.3986 1.0232 1.4802 1.4262 1.4074 1.4347 1.4069 1.4931 1.405 1.5075 1.4101 1.4186 1.0956 1.4173 1.0955 1.4173 1.0944 1.4175 1.0928 1.4182 1.0959 1.416 1.0957 1.0955 1.0953 1.4256 1.4239 1.4069 1.0955 1.4039 1.0942 1.4221 1.4228 1.0913 1.098 1.5298 1.106 1.0993 1.106</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-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="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">8 20 20 23 5 5 6 4 4 7 4 4 8 5 5 8 2 2 6 4 4 13 5 5 14 6 6 15 7 7 16 9 9 15 10 10 16 11 11 13 12 12 14 2 2 18 17 17 21 17 17 22 3 3 21 18 18 20 19 19 20 1 1 3 23 23 23 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">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 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">17 23 37 37 6 9 9 7 10 10 8 11 11 8 12 12 6 7 7 13 25 25 14 26 26 15 27 27 16 28 28 15 29 29 16 30 30 13 31 31 14 32 32 18 19 19 21 33 33 22 34 34 21 22 22 20 35 35 20 36 36 3 24 24 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">126.7012 128.915 115.1052 115.9798 108.0804 131.6127 120.306 108.9019 130.3302 120.7519 109.4274 121.3382 129.2263 108.118 120.1009 131.6875 121.0397 133.4585 105.4558 118.5362 121.2887 120.1751 118.8319 120.9435 120.2225 118.3613 119.986 121.6527 118.9896 121.1185 119.892 120.9453 119.6009 119.4538 120.6007 119.7822 119.616 120.5126 119.9244 119.563 120.71 119.5677 119.7217 123.1007 118.3116 118.178 121.4938 119.193 119.2868 120.6072 118.6514 120.7379 123.2917 117.5526 119.1482 119.7319 121.0217 119.2463 120.7598 119.3406 119.8926 123.6203 122.7412 113.6385 111.3468 108.4843 111.4763 108.6539 108.1113 108.6978</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="101">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">17 17 8 8 23 23 37 37 20 20 37 37 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 4 4 7 7 4 4 11 11 4 4 8 8 5 5 12 12 5 5 8 8 4 4 25 25 5 5 26 26 6 6 27 27 7 7 28 28 9 9 29 29 10 10 30 30 2 2 19 19 2 2 18 18 17 17 33 33 17 17 34 34 3 3 22 22 3 3 21 21 1 1 1 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">8 8 17 17 20 20 20 20 23 23 23 23 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="101">6 7 18 19 21 22 21 22 1 24 1 24 7 10 7 10 8 11 8 11 13 25 13 25 8 12 8 12 14 26 14 26 2 7 2 7 15 27 15 27 2 6 2 6 16 28 16 28 15 29 15 29 16 30 16 30 13 31 13 31 14 32 14 32 11 31 11 31 12 32 12 32 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 18 35 18 35 19 36 19 36 38 39 40 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="101">-171.5356 11.3225 52.0908 -135.3991 -1.9483 179.0548 177.9519 -1.045 -0.3923 179.5403 179.7083 -0.3591 -1.1197 177.402 179.2288 -2.2495 1.3425 -179.6037 -178.9593 0.0946 179.4529 -0.5583 -0.1634 179.8254 0.4508 177.3305 -178.2379 -1.3581 -177.7315 1.741 0.641 -179.8865 -178.8997 -1.0517 2.1436 -180.0085 0.0814 -179.8624 178.9295 -1.0143 177.8069 0.3474 1.4223 -176.0372 0.9418 -179.0794 176.9695 -3.0517 0.0598 -179.9756 -179.9292 0.0355 0.4622 -179.9131 -179.0141 0.6106 -0.1852 179.8667 179.7575 -0.1905 0.1536 179.8649 -179.8255 -0.1142 0.1169 -179.9348 -179.8478 0.1005 -0.8708 179.4183 179.5038 -0.207 174.1139 -3.9995 1.5944 -176.519 -176.1197 4.5537 -3.2357 177.4377 0.847 -179.2602 178.9587 -1.1485 2.4578 -178.5045 -178.2298 0.808 179.3401 -0.5546 -1.6783 178.427 179.0832 0.0507 0.0433 -178.9891 118.492 -1.0288 -120.6824 -61.4413 179.0379</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="O"
                                 id="a1"
                                 x3="5.604612"
                                 y3="0.140627"
                                 z3="1.509747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.536585"
                                 y3="-1.282605"
                                 z3="-0.211502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="5.063624"
                                 y3="-0.63801"
                                 z3="-0.593303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.683459"
                                 y3="0.436922"
                                 z3="0.130189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.769491"
                                 y3="1.593958"
                                 z3="0.091804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.902617"
                                 y3="-0.757495"
                                 z3="0.015911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.428296"
                                 y3="1.108322"
                                 z3="-0.044328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.453923"
                                 y3="-0.390143"
                                 z3="-0.094739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.059898"
                                 y3="0.366568"
                                 z3="0.24975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.026862"
                                 y3="2.95149"
                                 z3="0.161041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.501375"
                                 y3="-2.002989"
                                 z3="0.022544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.366149"
                                 y3="1.989213"
                                 z3="-0.115216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.666914"
                                 y3="-0.906967"
                                 z3="0.255558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.936326"
                                 y3="3.843214"
                                 z3="0.092291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.90558"
                                 y3="-2.067016"
                                 z3="0.144384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.633672"
                                 y3="3.372933"
                                 z3="-0.044029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.861255"
                                 y3="-1.015406"
                                 z3="-0.296096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.599851"
                                 y3="-0.646202"
                                 z3="0.844226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.521041"
                                 y3="-1.260087"
                                 z3="-1.515673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.64266"
                                 y3="-0.754249"
                                 z3="-0.450714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.984187"
                                 y3="-0.51756"
                                 z3="0.769315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.904376"
                                 y3="-1.126435"
                                 z3="-1.594587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.965647"
                                 y3="-0.200115"
                                 z3="0.401623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.401782"
                                 y3="-0.195724"
                                 z3="-0.046538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.665879"
                                 y3="1.264606"
                                 z3="0.337894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.040698"
                                 y3="3.329398"
                                 z3="0.265668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.903121"
                                 y3="-2.910942"
                                 z3="-0.06341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.660061"
                                 y3="1.636702"
                                 z3="-0.223486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.750397"
                                 y3="-0.975643"
                                 z3="0.349381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.124477"
                                 y3="4.915327"
                                 z3="0.147111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.392681"
                                 y3="-3.041238"
                                 z3="0.151344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.197104"
                                 y3="4.07564"
                                 z3="-0.096023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.088989"
                                 y3="-0.472159"
                                 z3="1.791612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.946804"
                                 y3="-1.558659"
                                 z3="-2.392711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.55541"
                                 y3="-0.231919"
                                 z3="1.661149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.404404"
                                 y3="-1.315168"
                                 z3="-2.542043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.435005"
                                 y3="-0.903065"
                                 z3="-1.50674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.760916"
                                 y3="-1.196357"
                                 z3="-0.320543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="8.045212"
                                 y3="0.157943"
                                 z3="0.777832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.577859"
                                 y3="0.476391"
                                 z3="-0.896193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                        </bondArray>
                        <formula concise="C21H16N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">296.2374999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H16N2O/c1-14(24)22-15-10-12-16(13-11-15)23-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-13,22H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,13,14,15,16,9,10,11,12,21,22,18,19,23,20,17,4,5,6,7,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.1/rA:40O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s4;s5;s6;s7;s9;s10;s11s13;s12s14;s2;s17;s17;s3;s18s20;s19s20;s1s3;s23;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s21;s22;s3;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 6.534722 0.000000 2.306895 5.650099 0.000000 9.394639 3.602269 8.842532 0.000000 8.616747 3.654104 8.173662 1.474972 0.000000 8.683957 2.434248 7.990395 1.431575 2.356441 0.000000 7.267281 2.557270 6.745078 2.359448 1.432892 2.378765 0.000000 7.258031 1.285158 6.541286 2.388610 2.387923 1.498634 1.499532 0.000000 10.741062 4.836619 10.208115 1.383412 2.603343 2.443780 3.718227 3.700586 0.000000 9.177271 4.926239 8.883102 2.599062 1.383447 3.713902 2.448440 3.702171 3.289822 0.000000 9.472374 3.060018 8.694921 2.449063 3.671305 1.381959 3.739303 2.609040 2.845245 4.979077 0.000000 6.458155 3.277669 6.050893 3.670746 2.444409 3.741025 1.381720 2.616296 4.979704 2.842831 5.078021 0.000000 11.389370 5.165223 10.767421 2.399135 3.830992 2.778689 4.702893 4.259003 1.410813 4.676163 2.438261 6.051730 0.000000 8.519629 5.322179 8.339707 3.828412 2.398607 4.701710 2.785030 4.264857 4.676384 1.410378 6.052465 2.438408 6.042198 0.000000 10.825989 4.453097 10.098082 2.786303 4.238912 2.396500 4.712737 3.844869 2.440747 5.358662 1.410934 6.093178 1.392014 6.614378 0.000000 7.195708 4.659561 6.989174 4.236946 2.782971 4.712976 2.399977 3.851769 5.358732 2.438653 6.093332 1.411140 6.613684 1.391637 6.919374 0.000000 5.205470 1.425661 4.229736 4.790136 4.487935 3.785578 3.132994 2.406563 6.104740 5.573391 4.484350 3.250688 6.552333 5.619919 5.878460 4.642829 0.000000 4.135230 2.466562 3.750237 5.440255 4.967455 4.579379 3.610756 3.205114 6.762497 5.900560 5.342147 3.425069 7.295231 5.764097 6.695455 4.683062 1.407896 0.000000 5.271690 2.436225 3.713171 5.716251 5.397983 4.708195 4.058670 3.409731 7.005104 6.421228 5.304967 4.010077 7.411387 6.370449 6.686433 5.317274 1.408032 2.439711 0.000000 2.914355 4.219297 1.432823 7.445022 6.850115 6.561890 5.417464 5.121958 8.802352 7.654363 7.267776 4.869260 9.337575 7.249593 8.668905 5.957016 2.797914 2.421077 2.427195 0.000000 2.801442 3.734050 2.489035 6.765872 6.166226 5.939667 4.772370 4.523234 8.109188 6.966851 6.695273 4.276805 8.675087 6.609551 8.064724 5.374604 2.426889 1.392317 2.813061 1.406442 0.000000 4.305068 3.711809 2.429708 6.987024 6.514386 6.037465 5.115612 4.667595 8.310253 7.408865 6.664616 4.753118 8.771443 7.139703 8.056310 5.930120 2.423376 2.807173 1.392015 1.411393 2.442362 0.000000 1.214245 6.620176 1.412542 9.673921 8.922854 8.894130 7.522052 7.438582 11.041143 9.531826 9.644613 6.719518 11.654932 8.881744 11.033362 7.517732 5.215969 4.410790 4.955208 2.535707 3.020773 3.770186 0.000000 2.401036 8.014125 2.441629 11.104686 10.328451 10.319890 8.925851 8.857970 12.477878 10.895167 11.052141 8.069660 13.091522 10.175095 12.450275 8.792260 6.596412 5.887172 6.154213 3.821820 4.503814 4.846580 1.504444 0.000000 11.386858 5.753241 10.936604 2.158284 2.925422 3.439212 4.257655 4.545981 1.086947 3.137079 3.932137 5.368194 2.173134 4.540827 3.422748 5.469371 6.942901 7.529833 7.839745 9.557540 8.842278 9.104989 11.723560 13.154623 0.000000 10.234647 5.811804 9.968292 2.917600 2.158228 4.249741 3.442952 4.544918 3.133270 1.087026 5.365103 3.929819 4.537782 2.173119 5.466627 3.421350 6.574347 6.925021 7.427617 8.730599 8.025070 8.458667 10.611451 11.977241 2.628649 0.000000 9.174335 2.876440 8.301568 3.443051 4.509553 2.154907 4.281350 2.907849 3.935966 5.868032 1.090722 5.518191 3.428733 6.824775 2.182941 6.681157 4.221105 5.121485 4.940405 6.902795 6.409532 6.265460 9.285466 10.656628 5.022856 6.351710 0.000000 5.448938 3.155069 4.970156 4.520036 3.444280 4.299089 2.161601 2.931485 5.878361 3.933183 5.534025 1.090456 6.835960 3.421935 6.695462 2.172659 2.660719 2.689770 3.286704 3.829383 3.320852 3.814681 5.649239 6.988555 6.361692 5.020122 5.779529 0.000000 12.459485 6.246621 11.856380 3.383710 4.745188 3.868359 5.729108 5.347213 2.160843 5.415031 3.423216 7.054420 1.089704 6.816360 2.153246 7.515265 7.639075 8.371382 8.483868 10.426159 9.754400 9.849690 12.739778 14.179182 2.488981 5.087519 4.326351 7.878287 0.000000 9.186586 6.408148 9.113537 4.742027 3.383873 5.727445 3.874868 5.353144 5.414650 2.161284 7.055102 3.423839 6.816137 1.089877 7.515827 2.153605 6.654669 6.729576 7.361412 8.109338 7.483438 8.051445 9.575105 10.812491 5.089763 2.490207 7.867725 4.317450 7.492902 0.000000 11.528659 5.177462 10.754735 3.875498 5.326323 3.381456 5.742254 4.754227 3.425430 6.442824 2.161386 7.116355 2.154339 7.703607 1.089231 7.989238 6.589075 7.423731 7.331507 9.339710 8.770562 8.692290 11.710945 13.108562 4.318533 6.513519 2.502200 7.658936 2.479777 8.601634 0.000000 6.877788 5.409475 6.793291 5.324492 3.872300 5.742821 3.383722 4.761209 6.443046 3.423996 7.116357 2.161203 7.703031 2.154300 7.989205 1.089353 5.138081 5.014734 5.677869 5.943525 5.441886 6.052818 7.197626 8.375821 6.516500 4.318178 7.643611 2.485758 8.601257 2.480711 9.053002 0.000000 4.565721 2.704030 4.638216 5.134493 4.695323 4.378065 3.493611 3.167246 6.394499 5.596460 5.152134 3.436826 6.941955 5.537388 6.418083 4.595854 2.169218 1.090326 3.427190 3.410108 2.153817 3.897442 5.078176 6.580773 7.124457 6.564604 5.032466 2.948202 7.986833 6.485041 7.162590 5.004108 0.000000 6.309669 2.652230 4.586248 5.637970 5.470161 4.611005 4.274201 3.522726 6.838828 6.530935 5.081061 4.415679 7.153971 6.608170 6.398881 5.686371 2.167542 3.425903 1.089995 3.418489 3.902976 2.157755 5.902773 7.002061 7.691203 7.472299 4.698535 3.872737 8.191818 7.602365 6.989945 6.130428 4.325420 0.000000 2.088287 4.621167 2.742658 7.429160 6.767647 6.684994 5.435276 5.310517 8.750644 7.463962 7.457877 4.844329 9.353215 7.016209 8.789568 5.783684 3.420984 2.159445 3.909985 2.177247 1.096930 3.438578 2.719680 4.208573 9.435187 8.504775 7.201659 3.927676 10.415542 7.813294 9.499480 5.737677 2.481525 4.999885 0.000000 4.835003 4.578633 2.647478 7.774860 7.315541 6.828810 5.955407 5.517999 9.070102 8.177543 7.398648 5.570053 9.501685 7.878580 8.765729 6.672662 3.406133 3.894964 2.145583 2.178314 3.431888 1.087806 4.058137 4.843525 9.859985 9.213294 6.962398 4.649802 10.563882 8.753236 9.360681 6.732800 4.985216 2.474143 4.343162 0.000000 3.196444 6.122220 1.021051 9.360635 8.723773 8.476768 7.299947 7.050827 10.716353 9.446813 9.132767 6.629857 11.240921 8.911823 10.536066 7.566540 4.732596 4.505710 3.930224 2.085626 3.366831 2.541986 2.101801 2.549653 11.459978 10.528253 8.697075 5.558529 12.326170 9.681667 11.160637 7.362964 5.472902 4.621547 3.744173 2.316252 0.000000 3.128440 8.298666 2.767948 11.569117 10.901622 10.677862 9.477840 9.252796 12.928312 11.567744 11.296352 8.731506 13.443298 10.936371 12.704894 9.561589 6.902077 6.294289 6.353616 4.143964 4.946281 5.021360 2.176468 1.097872 13.666335 12.653229 10.804055 7.645769 14.528445 11.631525 13.290725 9.222560 7.035643 7.131428 4.748002 4.891664 2.627346 0.000000 2.548044 8.757922 3.376895 11.749851 10.931174 11.012425 9.556491 9.554860 13.117405 11.435697 11.771311 8.654599 13.763328 10.662190 13.155786 9.291644 7.357942 6.495671 7.059446 4.660889 5.105913 5.805704 2.143439 1.103933 13.762713 12.505585 11.401392 7.598014 14.845155 11.245136 13.827661 8.815031 7.057890 7.961561 4.592446 5.893108 3.627422 1.766743 0.000000 3.129695 8.331091 2.766769 11.308064 10.454317 10.592204 9.068398 9.108584 12.690081 10.940931 11.390383 8.124397 13.366534 10.140627 12.782330 8.749022 6.906399 6.326599 6.331205 4.147134 4.986349 4.989814 2.177433 1.097568 13.324446 12.020002 11.046198 7.046615 14.455407 10.720446 13.479835 8.250479 7.087276 7.095906 4.818900 4.830759 2.620590 1.778474 1.766971 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5410553 0.1095972 0.0960074</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-9.94818 -9.93549 -9.91847 -9.91509 -9.91478 -9.91283 -9.91032 -9.90971 -9.90944 -9.90904 -9.90839 -9.90826 -9.90819 -9.90648 -9.90612 -9.90355 -9.90347 -9.89981 -9.89490 -0.98118 -0.86930 -0.86002 -0.81333 -0.78096 -0.77293 -0.73059 -0.70402 -0.69267 -0.68431 -0.68281 -0.66026 -0.65640 -0.60664 -0.58244 -0.57152 -0.56044 -0.53756 -0.52523 -0.52047 -0.50795 -0.48948 -0.47785 -0.45460 -0.44658 -0.43790 -0.42095 -0.41524 -0.40994 -0.40030 -0.39880 -0.39341 -0.39016 -0.38029 -0.37869 -0.37751 -0.37453 -0.37137 -0.35535 -0.34953 -0.34380 -0.33100 -0.32778 -0.32565 -0.31824 -0.31682 -0.30715 -0.29970 -0.29751 -0.27855 -0.26205 -0.23596 -0.22986 -0.22827 -0.22358 -0.20897 -0.20343 -0.17308</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="190">-0.10157 -0.06311 -0.04013 -0.03547 -0.03075 -0.00173 0.00291 0.02201 0.04890 0.08513 0.09606 0.09822 0.10354 0.10973 0.11645 0.12015 0.12369 0.12878 0.13258 0.13381 0.13629 0.14275 0.14832 0.15071 0.15589 0.16824 0.17225 0.17503 0.18320 0.18454 0.19659 0.19961 0.20634 0.20850 0.21938 0.22031 0.22953 0.24357 0.24509 0.24747 0.25471 0.26221 0.26341 0.26979 0.27847 0.28208 0.28319 0.28697 0.28978 0.29195 0.29500 0.30207 0.31359 0.31519 0.31745 0.32096 0.32573 0.33137 0.34107 0.34691 0.35385 0.35684 0.35745 0.36182 0.36578 0.36998 0.37489 0.38090 0.38453 0.38504 0.38790 0.39141 0.39415 0.40430 0.41019 0.41186 0.41696 0.41865 0.42415 0.43158 0.43605 0.44119 0.44605 0.45301 0.46075 0.46461 0.47306 0.47411 0.49272 0.50961 0.50992 0.51670 0.52814 0.53556 0.54240 0.54928 0.55118 0.56127 0.58176 0.59260 0.59695 0.60706 0.61260 0.61753 0.62941 0.63786 0.64447 0.64976 0.66395 0.66609 0.67751 0.67955 0.68973 0.71350 0.72614 0.73520 0.76594 0.77075 0.78742 0.80236 0.81110 0.82084 0.83216 0.83598 0.86041 0.88553 0.90791 0.91949 0.92433 0.94378 0.94732 0.95194 0.96187 0.96915 0.99008 0.99326 0.99640 1.00788 1.02597 1.04481 1.05405 1.05802 1.06777 1.07558 1.12246 1.14296 1.15615 1.15792 1.16914 1.17437 1.20685 1.21303 1.22807 1.24592 1.24847 1.26706 1.28446 1.31674 1.36067 1.39038 1.41456 1.45879 1.47726 1.49428 1.56194 1.67619 22.25425 22.35077 22.41789 22.44665 22.51840 22.55952 22.57830 22.58307 22.60463 22.61624 22.61906 22.63947 22.64468 22.68617 22.71276 22.72612 22.73598 22.74593 22.79723 22.80567 22.82347 31.49943 31.58907 41.54312</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="272">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="272">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</array>
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-103.8466 -129.8016 -140.8904</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.5638 -21.0715 2.4955</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">20.9996 -4.9554 -16.0442 -6.5638 -21.0715 2.4955</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">49.3856 4.6548 -9.4256 -42.7887 -44.0572 -95.4443 8.6574 -27.4319 1.7994 3.4529</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9623.2968 -2090.8208 -516.0067 120.1530 -593.0132 328.3421 -75.8410 -2.2224 -63.8289 -2183.4360 -2198.6507 -515.5407 4.0586 -2.7242 81.2996</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.664677"
                                 y3="0.371035"
                                 z3="1.489334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.544105"
                                 y3="-1.193916"
                                 z3="-0.472719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="5.12296"
                                 y3="-0.729423"
                                 z3="-0.51408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.702652"
                                 y3="0.441868"
                                 z3="0.19134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.811931"
                                 y3="1.62406"
                                 z3="0.191731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.906035"
                                 y3="-0.712467"
                                 z3="-0.067638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.464203"
                                 y3="1.190637"
                                 z3="-0.041221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.475849"
                                 y3="-0.307476"
                                 z3="-0.208491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.091063"
                                 y3="0.317619"
                                 z3="0.385717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.111416"
                                 y3="2.9897"
                                 z3="0.348811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.477613"
                                 y3="-1.994076"
                                 z3="-0.137669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.424556"
                                 y3="2.137664"
                                 z3="-0.143927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.672397"
                                 y3="-0.97438"
                                 z3="0.314303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.059082"
                                 y3="3.934912"
                                 z3="0.259334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.876332"
                                 y3="-2.118882"
                                 z3="0.054333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.731125"
                                 y3="3.513388"
                                 z3="0.006458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.850839"
                                 y3="-0.978758"
                                 z3="-0.467003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.544183"
                                 y3="-0.395929"
                                 z3="0.633872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.6201"
                                 y3="-1.507372"
                                 z3="-1.542375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.701823"
                                 y3="-0.79261"
                                 z3="-0.449572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.948224"
                                 y3="-0.308138"
                                 z3="0.654907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.019328"
                                 y3="-1.392423"
                                 z3="-1.54447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.0208"
                                 y3="-0.182275"
                                 z3="0.40815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.486427"
                                 y3="-0.314935"
                                 z3="-0.009783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.717832"
                                 y3="1.193074"
                                 z3="0.588442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.139072"
                                 y3="3.32397"
                                 z3="0.52864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.8451"
                                 y3="-2.865002"
                                 z3="-0.335448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.60544"
                                 y3="1.827029"
                                 z3="-0.335957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.751916"
                                 y3="-1.091191"
                                 z3="0.462531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.274539"
                                 y3="5.00237"
                                 z3="0.38065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.349085"
                                 y3="-3.105769"
                                 z3="0.002986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.069508"
                                 y3="4.256955"
                                 z3="-0.069318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.971773"
                                 y3="-0.036202"
                                 z3="1.495877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.097742"
                                 y3="-1.994465"
                                 z3="-2.371296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.471735"
                                 y3="0.128767"
                                 z3="1.507002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.590206"
                                 y3="-1.785609"
                                 z3="-2.396051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.538364"
                                 y3="-1.144258"
                                 z3="-1.352103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.782614"
                                 y3="-1.3760"
                                 z3="-0.107967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="8.112765"
                                 y3="0.155005"
                                 z3="0.761773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.678796"
                                 y3="0.186608"
                                 z3="-0.976602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                        </bondArray>
                        <formula concise="C21H16N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">296.2374999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H16N2O/c1-14(24)22-15-10-12-16(13-11-15)23-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-13,22H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,13,14,15,16,9,10,11,12,21,22,18,19,23,20,17,4,5,6,7,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.1/rA:40O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s4;s5;s6;s7;s9;s10;s11s13;s12s14;s2;s17;s17;s3;s18s20;s19s20;s1s3;s23;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s21;s22;s3;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 6.696842 0.000000 2.349070 5.686219 0.000000 9.457095 3.618450 8.930899 0.000000 8.666414 3.677706 8.306597 1.480190 0.000000 8.778111 2.444299 8.041415 1.426239 2.352762 0.000000 7.337252 2.592077 6.877567 2.371791 1.434746 2.387757 0.000000 7.370895 1.312913 6.619343 2.383281 2.382462 1.493080 1.507467 0.000000 10.812343 4.867903 10.306900 1.407447 2.634172 2.457836 3.754804 3.716665 0.000000 9.229193 4.976810 9.076420 2.620268 1.406889 3.731173 2.470236 3.722504 3.325715 0.000000 9.582398 3.059082 8.701200 2.468342 3.693581 1.405036 3.769021 2.618528 2.867244 5.020835 0.000000 6.547310 3.349899 6.255568 3.705947 2.464958 3.779789 1.410062 2.662348 5.036802 2.861464 5.137360 0.000000 11.476937 5.192974 10.829864 2.429150 3.866416 2.804859 4.745797 4.281248 1.418559 4.719506 2.461937 6.118384 0.000000 8.594798 5.397771 8.598599 3.860998 2.431335 4.735226 2.824050 4.307769 4.721620 1.417336 6.109234 2.462599 6.095918 0.000000 10.925739 4.461114 10.111356 2.820236 4.276709 2.423830 4.754437 3.861807 2.468291 5.412878 1.417342 6.162451 1.418164 6.680370 0.000000 7.278707 4.735325 7.248635 4.277662 2.816672 4.753270 2.436154 3.898695 5.419026 2.461147 6.155983 1.417468 6.682140 1.416015 6.993390 0.000000 5.368633 1.411451 4.279649 4.815171 4.541419 3.787414 3.201091 2.435350 6.141167 5.666893 4.458119 3.382765 6.569861 5.756679 5.862778 4.786037 0.000000 4.277677 2.494448 3.773149 5.331699 4.821989 4.516276 3.467467 3.136557 6.678115 5.763536 5.326141 3.301514 7.246775 5.646235 6.672889 4.566556 1.425601 0.000000 5.392427 2.434379 3.732643 5.927646 5.697007 4.826243 4.364130 3.578253 7.217190 6.796137 5.310062 4.407103 7.543994 6.811826 6.717667 5.756315 1.423945 2.444814 0.000000 2.994365 4.264913 1.424003 7.533986 6.977145 6.619372 5.548679 5.205935 8.901975 7.833486 7.285952 5.070199 9.407047 7.485988 8.694692 6.196822 2.857107 2.446756 2.457371 0.000000 2.921755 3.775250 2.504693 6.709065 6.093219 5.912521 4.711734 4.507537 8.068097 6.905699 6.690437 4.242137 8.653034 6.575185 8.053768 5.344357 2.471323 1.406941 2.833748 1.422146 0.000000 4.394499 3.726407 2.434449 7.180715 6.790960 6.144371 5.388320 4.813373 8.510482 7.770041 6.674677 5.126730 8.898082 7.577891 8.088594 6.366965 2.456501 2.813223 1.403943 1.422806 2.453159 0.000000 1.265676 6.700547 1.398569 9.745875 9.018139 8.955215 7.623129 7.523010 11.123125 9.667591 9.685061 6.872374 11.720371 9.069612 11.073533 7.707644 5.303657 4.487394 4.992654 2.546734 3.085037 3.779685 0.000000 2.456966 8.091746 2.451957 11.216447 10.481245 10.400223 9.076426 8.964482 12.599595 11.106911 11.092612 8.283531 13.179322 10.452289 12.493844 9.065565 6.684365 5.977551 6.179364 3.839898 4.586626 4.844710 1.529813 0.000000 11.447657 5.795794 11.065003 2.186996 2.964352 3.459440 4.299981 4.569591 1.095608 3.174695 3.962794 5.426544 2.185193 4.583933 3.458676 5.530805 6.998447 7.433966 8.104198 9.682474 8.795373 9.357994 11.820303 13.303549 0.000000 10.283786 5.859847 10.163783 2.934407 2.182774 4.262482 3.468541 4.563279 3.156716 1.095514 5.400288 3.956931 4.568680 2.184522 5.512998 3.452921 6.663632 6.793240 7.797373 8.909700 7.964793 8.819571 10.748548 12.193595 2.652692 0.000000 9.285368 2.847095 8.251217 3.456629 4.520032 2.169986 4.294374 2.903774 3.961502 5.900565 1.094395 5.560789 3.462692 6.870983 2.198756 6.728272 4.151529 5.128519 4.820565 6.868044 6.409444 6.166177 9.292694 10.646565 5.057087 6.381566 0.000000 5.572026 3.235161 5.193762 4.555916 3.463824 4.341831 2.185242 2.983978 5.937110 3.954204 5.595666 1.092822 6.905213 3.449234 6.765528 2.178866 2.819546 2.600644 3.688253 4.057463 3.321053 4.201456 5.823841 7.214041 6.421851 5.049629 5.824206 0.000000 12.544489 6.278707 11.920458 3.423715 4.792641 3.900681 5.781040 5.375999 2.179238 5.469903 3.449131 7.129431 1.095892 6.879368 2.177289 7.593424 7.660194 8.326945 8.618788 10.497702 9.733597 9.979779 12.805131 14.267308 2.510588 5.130787 4.364216 7.955142 0.000000 9.257947 6.489730 9.400903 4.782627 3.425997 5.767071 3.919684 5.401801 5.466235 2.179958 7.118026 3.450240 6.875418 1.095722 7.588678 2.176974 6.801500 6.617279 7.825789 8.365880 7.453453 8.522000 9.782329 11.122168 5.139083 2.513048 7.920471 4.346331 7.562083 0.000000 11.644756 5.193199 10.750726 3.915603 5.370666 3.420728 5.792527 4.783003 3.454366 6.502422 2.181297 7.194871 2.178134 7.775669 1.095481 8.070862 6.571463 7.433599 7.315228 9.352778 8.780495 8.681043 11.746714 13.135421 4.354168 6.563687 2.538198 7.739752 2.497527 8.679711 0.000000 6.988253 5.500114 7.113308 5.371408 3.911902 5.792152 3.428610 4.820948 6.508220 3.449500 7.187637 2.177398 7.777114 2.177755 8.070187 1.095284 5.308609 4.931376 6.148308 6.231886 5.445327 6.541634 7.439934 8.713002 6.581286 4.352030 7.699873 2.502570 8.684317 2.500534 9.141996 0.000000 4.710544 2.741087 4.663993 4.876538 4.332862 4.235483 3.130780 2.994882 6.173786 5.210017 5.128234 3.060129 6.813317 5.146345 6.373064 4.209254 2.180810 1.095495 3.437389 3.436582 2.165072 3.908391 5.166929 6.692190 6.861878 6.192499 5.091599 2.638455 7.863599 6.096678 7.183608 4.657802 0.000000 6.430937 2.634603 4.609985 5.962097 5.911715 4.793807 4.705070 3.761254 7.158782 7.068090 5.091459 4.934881 7.354440 7.214101 6.448931 6.271755 2.172315 3.433025 1.094179 3.452350 3.927581 2.176830 5.936822 7.015188 8.085326 8.007472 4.522003 4.357613 8.394260 8.240217 6.959439 6.740669 4.336552 0.000000 2.206354 4.668592 2.747326 7.300741 6.591684 6.622924 5.280913 5.254695 8.637966 7.270779 7.450157 4.684263 9.287336 6.828861 8.766550 5.601011 3.463004 2.180165 3.924819 2.174869 1.091336 3.439501 2.793198 4.314540 9.296485 8.312094 7.229086 3.807393 10.349022 7.618421 9.514786 5.576905 2.505423 5.018481 0.000000 4.904157 4.598025 2.647013 8.052454 7.701287 6.983859 6.320626 5.712724 9.355546 8.674652 7.422790 6.048342 9.685036 8.466988 8.820302 7.247435 3.446210 3.911247 2.165063 2.187987 3.450132 1.098038 4.042525 4.799760 10.218577 9.716139 6.842831 5.118982 10.752358 9.390525 9.349285 7.370318 5.006367 2.501322 4.348872 0.000000 3.222706 6.145910 1.023197 9.502335 8.931654 8.552436 7.497072 7.155923 10.869306 9.736601 9.137006 6.912822 11.335207 9.279864 10.554328 7.927537 4.773225 4.523005 3.939650 2.076319 3.381717 2.538530 2.063165 2.506901 11.658935 10.823817 8.618411 5.847635 12.423634 10.090833 11.145418 7.792755 5.494772 4.634731 3.750470 2.301407 0.000000 3.176344 8.336693 2.767084 11.632092 11.015198 10.709301 9.596651 9.320461 12.993985 11.745122 11.277217 8.927753 13.467626 11.189266 12.681764 9.818501 6.952425 6.358372 6.328615 4.136411 5.009355 4.975209 2.189828 1.105996 13.760348 12.830495 10.733927 7.862774 14.548511 11.919257 13.245601 9.551109 7.124249 7.084679 4.843153 4.793683 2.576478 0.000000 2.563035 8.847878 3.368820 11.832656 11.037756 11.083970 9.666211 9.648669 13.210183 11.583966 11.822200 8.811190 13.838585 10.863084 13.205593 9.490185 7.451904 6.592887 7.087122 4.671374 5.186367 5.801413 2.148284 1.099292 13.870581 12.657180 11.419244 7.769209 14.919829 11.469014 13.871907 9.067011 7.181172 7.977900 4.700554 5.847339 3.575486 1.791487 0.000000 3.189284 8.353194 2.754150 11.444064 10.653011 10.661764 9.245401 9.200090 12.842990 11.226875 11.398450 8.376412 13.463606 10.507311 12.806614 9.097288 6.945413 6.369181 6.316445 4.129521 5.028410 4.952420 2.191475 1.106025 13.525235 12.319530 10.976147 7.289292 14.558480 11.140134 13.473123 8.677105 7.151710 7.071954 4.885795 4.756159 2.548266 1.790824 1.792003 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5154097 0.1079850 0.0933773</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= 258 258 259 259 259 MxSgAt= 40 MxSgA2= 40.</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 15576 NPrTT= 80752 LenC2= 12735 LenP2D= 40091.</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= 272 RedAO= T EigKep= 1.45D-04 NBF= 272</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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= 260 260 260 260 260 MxSgAt= 40 MxSgA2= 40.</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">-992.892400547715</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.011922580398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.119522032683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.105417753351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093495172953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-990.455774183506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.649643569845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.913629147815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.457854964309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.209658817199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.296029669384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.247451342520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037792525321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.257700895040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010249552521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.258959143789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001258248749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.259193359469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000234215680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.259200912448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007552979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.259204905110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003992662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.259288554388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000083649277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.259301791165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013236777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.259301557833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000233331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.259301831379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000273546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.259301838725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.259301838769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.259301838872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.259301838914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.259301838899</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">-993.259301839</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.892117571357e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.883998711631e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.114943426969e+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=      243846 IEndB=      243846 NGot=   402653184 MDV=   402500235</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402500235 LenY=   402425810</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">1.82744535e-01 3.56663378e-01 -1.23483412e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">8 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016666716 0.021422660 0.068140799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020289126 -0.015989796 -0.005765085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003218770 0.000957854 0.006157336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017264429 -0.001809512 -0.001576738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003262687 -0.017685766 -0.000887904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006303291 0.017242092 0.000646088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010087323 -0.010350496 0.001151336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024648113 0.013294379 0.003995203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010550329 0.001979876 0.001018870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004069196 0.009008865 0.000597442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000066562 -0.012846791 -0.000548333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015536724 0.006912347 -0.001761270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012762743 0.008841532 0.001478155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010837787 0.010476036 0.001523976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003337670 -0.015293340 -0.000877201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014913146 0.001087853 -0.001767076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018551729 -0.003187528 0.001906774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005242813 -0.000379226 0.001898922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003615946 -0.003576865 -0.005019397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019148288 0.001204430 -0.005850381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006704936 0.004124798 0.015125541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002671610 0.001249315 -0.000017619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006843460 -0.021645880 -0.066238449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018217790 0.002714049 0.002833345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003664633 0.004532794 0.000491562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005117048 0.002245372 0.000460967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002112668 -0.001619175 -0.000216998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001259828 -0.000194588 0.000120529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004212133 -0.001013549 0.000338157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000056964 0.004176250 0.000192033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002745987 -0.003492239 0.000101887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002691054 0.003144909 -0.000172721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002084534 -0.000010573 0.002233727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002479719 -0.001206326 -0.001302168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001639765 -0.001217921 -0.005322940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003942893 -0.000562607 -0.005177595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002590047 0.000550652 0.000128433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000429698 -0.005084176 -0.002804429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003217018 -0.000239129 0.000209160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001238048 0.002239423 -0.005443939</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.068140799</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011706159</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">-993.270682785945</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.270834506250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000151720306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.270816616582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000017889668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.270839343147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022726565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.270880500961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041157814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.270892195972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011695011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.270886491939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005704033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.270892959432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006467493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.270893218656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000259224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.270893220604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.270893220742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.270893220790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.270893220790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-993.270893221</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.882618192768e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.845806929626e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.096356067774e+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=      243846 IEndB=      243846 NGot=   402653184 MDV=   402500235</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402500235 LenY=   402425810</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="272">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="272">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="272">-18.742547 -14.048881 -14.005538 -10.013019 -9.960816 -9.958004 -9.941994 -9.921273 -9.919099 -9.917674 -9.916015 -9.915984 -9.913680 -9.913435 -9.913287 -9.912221 -9.911858 -9.911220 -9.910096 -9.910023 -9.909995 -9.909190 -9.908057 -9.904013 -0.955686 -0.868815 -0.862038 -0.809068 -0.773550 -0.770294 -0.727993 -0.702571 -0.690180 -0.683051 -0.678916 -0.659495 -0.653239 -0.607369 -0.582696 -0.574890 -0.560791 -0.535925 -0.524578 -0.520842 -0.508628 -0.492388 -0.478212 -0.452327 -0.445787 -0.434626 -0.417392 -0.412572 -0.409435 -0.399278 -0.396876 -0.395423 -0.387726 -0.378595 -0.377787 -0.377303 -0.372657 -0.369503 -0.358670 -0.351425 -0.346611 -0.332197 -0.328511 -0.321124 -0.318814 -0.313605 -0.306179 -0.300454 -0.295764 -0.278220 -0.259186 -0.234173 -0.231246 -0.229978 -0.220942 -0.207851 -0.201954 -0.176875 -0.108151 -0.065022 -0.047947 -0.041818 -0.034229 -0.007108 -0.003268 0.019948 0.040811 0.084687 0.093835 0.096008 0.100068 0.102758 0.110357 0.118155 0.123167 0.125085 0.127173 0.129483 0.132241 0.139946 0.144735 0.149830 0.154883 0.165368 0.167791 0.171290 0.174137 0.181456 0.192211 0.193113 0.201198 0.203462 0.214020 0.216754 0.227850 0.241628 0.246437 0.248159 0.252717 0.260752 0.263474 0.266859 0.272726 0.278816 0.280605 0.284144 0.284922 0.289020 0.296982 0.302406 0.310015 0.312726 0.315239 0.317951 0.321980 0.330360 0.337848 0.338936 0.349065 0.350978 0.355304 0.359206 0.365609 0.366816 0.371282 0.374125 0.380992 0.381974 0.385693 0.387574 0.388045 0.397043 0.400832 0.404211 0.406942 0.410807 0.413823 0.423189 0.432515 0.433689 0.437830 0.442340 0.454224 0.459111 0.466073 0.468159 0.480463 0.497253 0.502001 0.505439 0.508753 0.521934 0.528315 0.541515 0.550657 0.560050 0.578742 0.587193 0.588201 0.595210 0.600568 0.602657 0.617679 0.626382 0.635602 0.643971 0.648419 0.660708 0.664949 0.667721 0.684158 0.695430 0.714576 0.727070 0.752792 0.763657 0.773808 0.799589 0.805526 0.814635 0.822472 0.835172 0.859342 0.896688 0.900376 0.910287 0.918463 0.935337 0.941787 0.948217 0.950489 0.964846 0.977237 0.990205 0.994531 1.001283 1.023312 1.032935 1.044241 1.057066 1.072198 1.074986 1.102773 1.133565 1.147419 1.152674 1.170593 1.180185 1.190631 1.212063 1.226438 1.227053 1.243201 1.260607 1.280112 1.308916 1.349541 1.383050 1.409990 1.450104 1.462677 1.481143 1.556751 1.671179 22.254384 22.337622 22.406991 22.446556 22.513639 22.552353 22.569213 22.577165 22.593229 22.605069 22.613528 22.627925 22.636835 22.674470 22.701488 22.717839 22.724730 22.736101 22.775377 22.790072 22.810314 31.486404 31.582626 41.538395</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.882618192768D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5780.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Dec  2 19:01:22 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="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.225869 0.024424 -0.466374 0.232492 0.240047 0.305141 0.273425 -0.490109 -0.417204 -0.423312 -0.456940 -0.385441 -0.234672 -0.229446 -0.234903 -0.275673 0.318810 -0.403894 -0.376618 0.476398 -0.332470 -0.441318 0.226992 -0.819817 0.252046 0.253981 0.287080 0.287894 0.231938 0.233920 0.234896 0.237546 0.260710 0.252790 0.310435 0.224858 0.302136 0.241476 0.264133 0.240492</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="272">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="272">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="272">1.13252 0.85920 0.97347 0.86318 1.30986 1.02681 1.04077 0.42886 0.35740 0.26650 1.15962 0.83040 0.87195 0.75456 0.95277 1.12828 0.86995 -0.10701 0.25315 0.26637 1.15915 0.83111 0.82446 0.74665 0.97043 1.12370 1.02383 0.12937 0.40736 0.22231 1.17433 0.81373 0.75338 0.44521 0.93004 0.90521 0.77803 -0.12495 -0.09680 0.20148 1.17435 0.81372 0.75418 0.45841 0.90704 0.92854 0.77031 -0.14486 -0.10687 0.21517 1.17433 0.81370 0.75189 0.47137 0.89554 0.93157 0.78755 -0.12402 -0.17374 0.20895 1.17434 0.81375 0.75101 0.45327 0.92201 0.89330 0.79210 -0.16643 -0.08154 0.21488 1.17446 0.81374 0.76926 0.43268 0.90483 0.89402 0.74753 0.03530 0.45558 0.19367 1.17436 0.81404 0.74969 0.55524 0.92103 0.92906 0.76993 0.07257 0.17149 0.24276 1.17435 0.81403 0.74914 0.56335 0.93635 0.91733 0.76838 0.21202 0.03862 0.24043 1.17438 0.81399 0.75370 0.56966 0.92475 0.94146 0.74585 0.14510 0.14798 0.22245 1.17438 0.81396 0.75429 0.56589 0.95047 0.91755 0.74575 0.17414 0.04013 0.22764 1.17443 0.81413 0.75737 0.52335 0.93568 0.90677 0.75247 0.15774 -0.03055 0.23883 1.17443 0.81412 0.75752 0.52677 0.90844 0.93844 0.74854 -0.02266 0.14657 0.23628 1.17442 0.81415 0.75515 0.52581 0.91036 0.93013 0.76106 0.00091 0.12147 0.24082 1.17441 0.81412 0.75401 0.53578 0.92031 0.92205 0.76187 0.07258 0.06851 0.24300 1.17436 0.81402 0.76197 0.38090 0.84696 0.82898 0.90970 -0.09640 0.15982 -0.05348 1.17437 0.81399 0.74961 0.55788 0.92470 0.79012 0.90240 0.05411 0.23205 0.16236 1.17438 0.81405 0.75200 0.55297 0.91481 0.79983 0.89889 0.05378 0.21737 0.19429 1.17438 0.81411 0.76350 0.31791 0.80527 0.84226 0.92452 -0.11056 0.12130 -0.13310 1.17435 0.81404 0.75012 0.55854 0.92051 0.79880 0.90564 0.05106 0.22431 0.15299 1.17434 0.81410 0.74599 0.55473 0.92464 0.81718 0.88646 0.15186 0.23184 0.13187 1.17457 0.81420 0.79328 0.24688 0.89693 0.75455 0.81765 0.06881 0.14271 0.08050 1.17419 0.81430 0.72473 0.72621 0.86973 0.93062 0.93845 0.15851 0.21851 0.24470 0.51615 0.23840 0.51610 0.23599 0.51263 0.20380 0.51463 0.20122 0.51573 0.25644 0.51564 0.25366 0.51556 0.25328 0.51537 0.25113 0.51386 0.22043 0.51330 0.23293 0.50479 0.18507 0.51539 0.26655 0.49813 0.19379 0.50500 0.25726 0.50486 0.22570 0.50528 0.25945</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.258561 0.019974 -0.438350 0.220346 0.230015 0.262847 0.233318 -0.421071 -0.400155 -0.413983 -0.439317 -0.364195 -0.230223 -0.228442 -0.234278 -0.266632 0.273163 -0.361595 -0.372383 0.480421 -0.350365 -0.433009 0.209923 -0.799945 0.245456 0.247913 0.283573 0.284151 0.227834 0.230695 0.231159 0.233506 0.265714 0.253760 0.310144 0.218064 0.308077 0.237740 0.269449 0.235266</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">3.08955527e-01 3.00687985e-03 -1.15991617e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.7853 0.0076 -2.9482</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0510</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-103.6052 -128.1937 -142.9324</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-11.1619 -22.7980 3.9911</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">21.3053 -3.2833 -18.0220 -11.1619 -22.7980 3.9911</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">54.9530 -6.6063 -3.2835 -38.8351 -76.2614 -91.6031 5.2614 -31.4577 0.7227 0.2922</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9806.7685 -2215.9141 -528.7413 13.9243 -634.4716 356.2452 -126.7390 32.6991 -143.3851 -2231.1333 -2246.8669 -531.4878 -5.3924 -13.9228 84.3659</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-993.2708932</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.098E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.397E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">15.8399555,-2.4410553,-13.3989003,-8.298611,-16.9497626,2.9672853</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H16N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3089555 0.0030069 -1.1599162</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="5.66467653"
                        y3="0.37103535"
                        z3="1.48933353">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000025059 0.000047162 0.000119700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000085639 0.000006083 0.000021979</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000136162 -0.000016276 -0.000005943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000029299 -0.000011570 -0.000042060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000019456 -0.000036482 -0.000003270</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000033381 0.000030820 0.000106359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000009764 0.000001922 0.000044474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000084350 0.000013925 -0.000146124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000033286 -0.000019630 -0.000011037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000019857 0.000030055 0.000000387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000017764 -0.000017529 0.000015485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000023173 0.000038945 0.000017878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000005146 0.000041074 0.000002964</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000037863 -0.000016639 0.000001606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000029626 -0.000013871 -0.000009772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000015504 -0.000036351 -0.000004157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000094932 0.000010969 0.000069241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000023862 -0.000019044 -0.000052905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000111261 -0.000013194 -0.000040798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000125507 0.000066089 0.000009236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000032241 -0.000035964 -0.000007343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000130732 -0.000005664 0.000013187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000023202 -0.000088995 -0.000096747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000160648 0.000050893 -0.000019576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002630 -0.000005351 0.000003881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000005097 0.000010673 0.000000485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000008610 0.000002482 -0.000000516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002215 -0.000004370 -0.000007869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001606 0.000007953 0.000004672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002221 -0.000002392 0.000000872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000005752 0.000002324 -0.000002462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000830 -0.000002165 -0.000002704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000013195 0.000003826 0.000012192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000006591 -0.000004467 0.000000190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000019635 0.000012296 0.000007426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000004563 0.000006397 -0.000009687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000037027 -0.000001702 0.000013385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000043346 -0.000012590 0.000031456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000024063 -0.000002112 -0.000020585</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000032519 -0.000017530 -0.000013505</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.54410492"
                        y3="-1.19391627"
                        z3="-0.47271875"/>
                  <atom elementType="N"
                        id="a3"
                        x3="5.12295964"
                        y3="-0.7294231"
                        z3="-0.51407961"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.70265186"
                        y3="0.44186752"
                        z3="0.19134024"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.81193149"
                        y3="1.62405996"
                        z3="0.19173064"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.90603511"
                        y3="-0.71246716"
                        z3="-0.0676383"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.46420278"
                        y3="1.19063691"
                        z3="-0.04122143"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.47584936"
                        y3="-0.30747637"
                        z3="-0.20849077"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.09106316"
                        y3="0.31761888"
                        z3="0.38571663"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.11141628"
                        y3="2.98969961"
                        z3="0.34881121"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.47761294"
                        y3="-1.99407593"
                        z3="-0.13766932"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.42455598"
                        y3="2.13766371"
                        z3="-0.14392717"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.67239693"
                        y3="-0.97437976"
                        z3="0.31430276"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.05908151"
                        y3="3.9349115"
                        z3="0.25933423"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.87633226"
                        y3="-2.11888178"
                        z3="0.05433316"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.73112481"
                        y3="3.51338779"
                        z3="0.00645806"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.85083934"
                        y3="-0.97875832"
                        z3="-0.46700269"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.54418268"
                        y3="-0.39592911"
                        z3="0.6338716"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.62009982"
                        y3="-1.50737166"
                        z3="-1.54237502"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.70182287"
                        y3="-0.79260952"
                        z3="-0.44957224"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.94822449"
                        y3="-0.30813786"
                        z3="0.6549075"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.0193276"
                        y3="-1.39242276"
                        z3="-1.54446975"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.02080039"
                        y3="-0.18227468"
                        z3="0.40814974"/>
                  <atom elementType="C"
                        id="a24"
                        x3="7.48642683"
                        y3="-0.31493543"
                        z3="-0.00978311"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.7178316"
                        y3="1.19307355"
                        z3="0.58844203"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.13907237"
                        y3="3.32396969"
                        z3="0.52864028"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.84510012"
                        y3="-2.8650017"
                        z3="-0.33544769"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.60543982"
                        y3="1.8270293"
                        z3="-0.33595662"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.75191629"
                        y3="-1.09119143"
                        z3="0.4625307"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.27453931"
                        y3="5.0023695"
                        z3="0.38065001"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.34908529"
                        y3="-3.10576927"
                        z3="0.00298634"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.06950822"
                        y3="4.25695528"
                        z3="-0.06931838"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.97177347"
                        y3="-0.03620248"
                        z3="1.49587677"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.09774166"
                        y3="-1.99446529"
                        z3="-2.37129592"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.4717351"
                        y3="0.12876714"
                        z3="1.50700154"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.59020594"
                        y3="-1.78560944"
                        z3="-2.39605072"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.53836352"
                        y3="-1.14425824"
                        z3="-1.35210333"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.78261428"
                        y3="-1.37600049"
                        z3="-0.10796711"/>
                  <atom elementType="H"
                        id="a39"
                        x3="8.1127648"
                        y3="0.15500502"
                        z3="0.76177294"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.67879637"
                        y3="0.18660835"
                        z3="-0.976602"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">296.2374999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H16N2O/c1-14(24)22-15-10-12-16(13-11-15)23-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-13,22H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,13,14,15,16,9,10,11,12,21,22,18,19,23,20,17,4,5,6,7,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.1/rA:40O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s4;s5;s6;s7;s9;s10;s11s13;s12s14;s2;s17;s17;s3;s18s20;s19s20;s1s3;s23;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s21;s22;s3;s24;s24;s24;/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">000224080</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-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">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H16N2O)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=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="O"
                        id="a1"
                        x3="5.66468"
                        y3="0.37104"
                        z3="1.48933"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.54411"
                        y3="-1.19392"
                        z3="-0.47272"/>
                  <atom elementType="N"
                        id="a3"
                        x3="5.12296"
                        y3="-0.72942"
                        z3="-0.51408"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.70265"
                        y3="0.44187"
                        z3="0.19134"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.81193"
                        y3="1.62406"
                        z3="0.19173"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.90604"
                        y3="-0.71247"
                        z3="-0.06764"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.4642"
                        y3="1.19064"
                        z3="-0.04122"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.47585"
                        y3="-0.30748"
                        z3="-0.20849"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.09106"
                        y3="0.31762"
                        z3="0.38572"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.11142"
                        y3="2.9897"
                        z3="0.34881"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.47761"
                        y3="-1.99408"
                        z3="-0.13767"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.42456"
                        y3="2.13766"
                        z3="-0.14393"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.6724"
                        y3="-0.97438"
                        z3="0.3143"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.05908"
                        y3="3.93491"
                        z3="0.25933"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.87633"
                        y3="-2.11888"
                        z3="0.05433"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.73113"
                        y3="3.51339"
                        z3="0.00646"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.85084"
                        y3="-0.97876"
                        z3="-0.4670"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.54418"
                        y3="-0.39593"
                        z3="0.63387"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.6201"
                        y3="-1.50737"
                        z3="-1.54238"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.70182"
                        y3="-0.79261"
                        z3="-0.44957"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.94822"
                        y3="-0.30814"
                        z3="0.65491"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.01933"
                        y3="-1.39242"
                        z3="-1.54447"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.0208"
                        y3="-0.18228"
                        z3="0.40815"/>
                  <atom elementType="C"
                        id="a24"
                        x3="7.48643"
                        y3="-0.31494"
                        z3="-0.00978"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.71783"
                        y3="1.19307"
                        z3="0.58844"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.13907"
                        y3="3.32397"
                        z3="0.52864"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.8451"
                        y3="-2.8650"
                        z3="-0.33545"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.60544"
                        y3="1.82703"
                        z3="-0.33596"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.75192"
                        y3="-1.09119"
                        z3="0.46253"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.27454"
                        y3="5.00237"
                        z3="0.38065"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.34909"
                        y3="-3.10577"
                        z3="0.00299"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.06951"
                        y3="4.25696"
                        z3="-0.06932"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.97177"
                        y3="-0.0362"
                        z3="1.49588"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.09774"
                        y3="-1.99447"
                        z3="-2.3713"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.47174"
                        y3="0.12877"
                        z3="1.5070"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.59021"
                        y3="-1.78561"
                        z3="-2.39605"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.53836"
                        y3="-1.14426"
                        z3="-1.3521"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.78261"
                        y3="-1.3760"
                        z3="-0.10797"/>
                  <atom elementType="H"
                        id="a39"
                        x3="8.11276"
                        y3="0.15501"
                        z3="0.76177"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.6788"
                        y3="0.18661"
                        z3="-0.9766"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
               </bondArray>
               <formula concise="C21H16N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">296.2374999999998</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/C21H16N2O/c1-14(24)22-15-10-12-16(13-11-15)23-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-13,22H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,13,14,15,16,9,10,11,12,21,22,18,19,23,20,17,4,5,6,7,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.1/rA:40O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s4;s5;s6;s7;s9;s10;s11s13;s12s14;s2;s17;s17;s3;s18s20;s19s20;s1s3;s23;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s21;s22;s3;s24;s24;s24;/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-1361.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=000224080-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">000224080</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="40">0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000180 0.000052 0.079446 0.016257</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.169358e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1767.9181101501</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">640</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">82</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">82</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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="O"
                                 id="a1"
                                 x3="5.664677"
                                 y3="0.371035"
                                 z3="1.489334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.544105"
                                 y3="-1.193916"
                                 z3="-0.472719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="5.12296"
                                 y3="-0.729423"
                                 z3="-0.51408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.702652"
                                 y3="0.441868"
                                 z3="0.19134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.811931"
                                 y3="1.62406"
                                 z3="0.191731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.906035"
                                 y3="-0.712467"
                                 z3="-0.067638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.464203"
                                 y3="1.190637"
                                 z3="-0.041221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.475849"
                                 y3="-0.307476"
                                 z3="-0.208491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.091063"
                                 y3="0.317619"
                                 z3="0.385717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.111416"
                                 y3="2.9897"
                                 z3="0.348811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.477613"
                                 y3="-1.994076"
                                 z3="-0.137669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.424556"
                                 y3="2.137664"
                                 z3="-0.143927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.672397"
                                 y3="-0.97438"
                                 z3="0.314303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.059082"
                                 y3="3.934912"
                                 z3="0.259334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.876332"
                                 y3="-2.118882"
                                 z3="0.054333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.731125"
                                 y3="3.513388"
                                 z3="0.006458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.850839"
                                 y3="-0.978758"
                                 z3="-0.467003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.544183"
                                 y3="-0.395929"
                                 z3="0.633872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.6201"
                                 y3="-1.507372"
                                 z3="-1.542375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.701823"
                                 y3="-0.79261"
                                 z3="-0.449572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.948224"
                                 y3="-0.308138"
                                 z3="0.654907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.019328"
                                 y3="-1.392423"
                                 z3="-1.54447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.0208"
                                 y3="-0.182275"
                                 z3="0.40815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.486427"
                                 y3="-0.314935"
                                 z3="-0.009783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.717832"
                                 y3="1.193074"
                                 z3="0.588442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.139072"
                                 y3="3.32397"
                                 z3="0.52864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.8451"
                                 y3="-2.865002"
                                 z3="-0.335448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.60544"
                                 y3="1.827029"
                                 z3="-0.335957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.751916"
                                 y3="-1.091191"
                                 z3="0.462531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.274539"
                                 y3="5.00237"
                                 z3="0.38065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.349085"
                                 y3="-3.105769"
                                 z3="0.002986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.069508"
                                 y3="4.256955"
                                 z3="-0.069318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.971773"
                                 y3="-0.036202"
                                 z3="1.495877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.097742"
                                 y3="-1.994465"
                                 z3="-2.371296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.471735"
                                 y3="0.128767"
                                 z3="1.507002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.590206"
                                 y3="-1.785609"
                                 z3="-2.396051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.538364"
                                 y3="-1.144258"
                                 z3="-1.352103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.782614"
                                 y3="-1.3760"
                                 z3="-0.107967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="8.112765"
                                 y3="0.155005"
                                 z3="0.761773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.678796"
                                 y3="0.186608"
                                 z3="-0.976602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                        </bondArray>
                        <formula concise="C21H16N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">296.2374999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H16N2O/c1-14(24)22-15-10-12-16(13-11-15)23-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-13,22H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,13,14,15,16,9,10,11,12,21,22,18,19,23,20,17,4,5,6,7,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.1/rA:40O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s4;s5;s6;s7;s9;s10;s11s13;s12s14;s2;s17;s17;s3;s18s20;s19s20;s1s3;s23;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s21;s22;s3;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 6.696842 0.000000 2.349071 5.686219 0.000000 9.457096 3.618450 8.930900 0.000000 8.666414 3.677705 8.306597 1.480190 0.000000 8.778112 2.444299 8.041415 1.426239 2.352761 0.000000 7.337253 2.592077 6.877568 2.371791 1.434745 2.387757 0.000000 7.370895 1.312912 6.619343 2.383282 2.382462 1.493080 1.507467 0.000000 10.812343 4.867903 10.306900 1.407446 2.634172 2.457835 3.754804 3.716665 0.000000 9.229193 4.976810 9.076420 2.620268 1.406889 3.731173 2.470235 3.722504 3.325715 0.000000 9.582398 3.059082 8.701200 2.468342 3.693582 1.405036 3.769021 2.618529 2.867244 5.020835 0.000000 6.547311 3.349899 6.255568 3.705947 2.464957 3.779789 1.410062 2.662348 5.036802 2.861463 5.137360 0.000000 11.476937 5.192974 10.829864 2.429151 3.866417 2.804859 4.745797 4.281249 1.418559 4.719507 2.461937 6.118384 0.000000 8.594799 5.397771 8.598600 3.860998 2.431335 4.735227 2.824050 4.307769 4.721619 1.417335 6.109234 2.462599 6.095918 0.000000 10.925740 4.461114 10.111356 2.820237 4.276710 2.423830 4.754437 3.861807 2.468291 5.412879 1.417341 6.162451 1.418164 6.680370 0.000000 7.278708 4.735324 7.248635 4.277662 2.816672 4.753270 2.436155 3.898694 5.419025 2.461146 6.155983 1.417468 6.682140 1.416015 6.993390 0.000000 5.368634 1.411451 4.279650 4.815171 4.541418 3.787414 3.201091 2.435349 6.141166 5.666893 4.458119 3.382765 6.569860 5.756679 5.862778 4.786037 0.000000 4.277677 2.494449 3.773149 5.331699 4.821989 4.516276 3.467467 3.136557 6.678115 5.763536 5.326142 3.301515 7.246776 5.646236 6.672889 4.566556 1.425602 0.000000 5.392428 2.434379 3.732643 5.927647 5.697007 4.826243 4.364131 3.578253 7.217191 6.796137 5.310062 4.407104 7.543994 6.811827 6.717667 5.756316 1.423945 2.444815 0.000000 2.994365 4.264913 1.424003 7.533987 6.977145 6.619372 5.548679 5.205935 8.901975 7.833486 7.285953 5.070200 9.407048 7.485989 8.694692 6.196823 2.857108 2.446756 2.457371 0.000000 2.921757 3.775249 2.504693 6.709065 6.093218 5.912521 4.711734 4.507536 8.068096 6.905698 6.690437 4.242137 8.653034 6.575186 8.053767 5.344357 2.471323 1.406940 2.833747 1.422146 0.000000 4.394499 3.726407 2.434449 7.180715 6.790961 6.144371 5.388321 4.813374 8.510482 7.770041 6.674677 5.126731 8.898083 7.577893 8.088594 6.366966 2.456501 2.813224 1.403943 1.422806 2.453159 0.000000 1.265675 6.700547 1.398569 9.745875 9.018138 8.955214 7.623129 7.523009 11.123124 9.667591 9.685060 6.872374 11.720371 9.069612 11.073532 7.707644 5.303657 4.487393 4.992654 2.546733 3.085037 3.779685 0.000000 2.456966 8.091747 2.451957 11.216447 10.481245 10.400223 9.076426 8.964482 12.599595 11.106911 11.092612 8.283531 13.179323 10.452290 12.493844 9.065566 6.684365 5.977551 6.179364 3.839898 4.586627 4.844710 1.529813 0.000000 11.447658 5.795795 11.065004 2.186996 2.964353 3.459441 4.299982 4.569592 1.095609 3.174696 3.962795 5.426545 2.185194 4.583933 3.458677 5.530805 6.998447 7.433966 8.104199 9.682475 8.795373 9.357995 11.820303 13.303549 0.000000 10.283786 5.859847 10.163784 2.934407 2.182775 4.262482 3.468541 4.563279 3.156717 1.095514 5.400288 3.956930 4.568680 2.184522 5.512999 3.452920 6.663632 6.793240 7.797373 8.909701 7.964792 8.819571 10.748547 12.193595 2.652692 0.000000 9.285369 2.847095 8.251217 3.456630 4.520033 2.169987 4.294375 2.903774 3.961503 5.900565 1.094395 5.560790 3.462692 6.870984 2.198756 6.728272 4.151528 5.128519 4.820565 6.868044 6.409443 6.166177 9.292693 10.646565 5.057088 6.381566 0.000000 5.572027 3.235161 5.193762 4.555916 3.463824 4.341830 2.185243 2.983978 5.937110 3.954204 5.595666 1.092823 6.905213 3.449235 6.765528 2.178867 2.819545 2.600644 3.688253 4.057463 3.321052 4.201456 5.823841 7.214041 6.421852 5.049629 5.824207 0.000000 12.544489 6.278707 11.920458 3.423715 4.792640 3.900681 5.781039 5.375999 2.179238 5.469903 3.449131 7.129431 1.095891 6.879367 2.177290 7.593423 7.660193 8.326945 8.618788 10.497702 9.733596 9.979780 12.805130 14.267308 2.510588 5.130787 4.364217 7.955142 0.000000 9.257948 6.489730 9.400903 4.782627 3.425998 5.767071 3.919685 5.401801 5.466235 2.179958 7.118026 3.450240 6.875419 1.095722 7.588678 2.176974 6.801499 6.617280 7.825789 8.365881 7.453453 8.522000 9.782328 11.122168 5.139084 2.513048 7.920472 4.346331 7.562083 0.000000 11.644756 5.193198 10.750726 3.915603 5.370666 3.420727 5.792527 4.783004 3.454366 6.502423 2.181296 7.194870 2.178134 7.775669 1.095481 8.070862 6.571463 7.433599 7.315227 9.352778 8.780494 8.681043 11.746713 13.135421 4.354169 6.563687 2.538198 7.739751 2.497527 8.679711 0.000000 6.988253 5.500113 7.113308 5.371408 3.911902 5.792151 3.428610 4.820947 6.508219 3.449499 7.187637 2.177398 7.777114 2.177756 8.070187 1.095284 5.308608 4.931376 6.148309 6.231887 5.445327 6.541635 7.439934 8.713002 6.581286 4.352029 7.699872 2.502571 8.684317 2.500534 9.141996 0.000000 4.710545 2.741087 4.663994 4.876537 4.332861 4.235482 3.130780 2.994881 6.173785 5.210017 5.128234 3.060128 6.813317 5.146345 6.373063 4.209254 2.180811 1.095495 3.437389 3.436582 2.165072 3.908392 5.166930 6.692191 6.861878 6.192499 5.091599 2.638455 7.863598 6.096678 7.183607 4.657801 0.000000 6.430937 2.634603 4.609985 5.962097 5.911715 4.793807 4.705070 3.761254 7.158782 7.068090 5.091460 4.934881 7.354441 7.214102 6.448931 6.271755 2.172315 3.433025 1.094179 3.452349 3.927580 2.176830 5.936822 7.015188 8.085326 8.007472 4.522003 4.357612 8.394261 8.240218 6.959439 6.740669 4.336553 0.000000 2.206355 4.668593 2.747327 7.300742 6.591684 6.622924 5.280913 5.254694 8.637966 7.270779 7.450157 4.684263 9.287336 6.828862 8.766550 5.601011 3.463005 2.180165 3.924819 2.174870 1.091337 3.439502 2.793198 4.314541 9.296486 8.312093 7.229086 3.807393 10.349022 7.618421 9.514786 5.576905 2.505424 5.018481 0.000000 4.904157 4.598025 2.647013 8.052455 7.701287 6.983859 6.320626 5.712723 9.355546 8.674652 7.422790 6.048343 9.685036 8.466988 8.820301 7.247435 3.446210 3.911247 2.165063 2.187987 3.450131 1.098038 4.042525 4.799760 10.218577 9.716139 6.842831 5.118981 10.752358 9.390525 9.349285 7.370318 5.006368 2.501322 4.348873 0.000000 3.222706 6.145910 1.023197 9.502336 8.931654 8.552436 7.497072 7.155923 10.869306 9.736602 9.137006 6.912823 11.335208 9.279864 10.554328 7.927537 4.773226 4.523005 3.939651 2.076319 3.381717 2.538530 2.063164 2.506900 11.658936 10.823817 8.618411 5.847635 12.423635 10.090834 11.145418 7.792755 5.494773 4.634731 3.750471 2.301408 0.000000 3.176344 8.336693 2.767083 11.632092 11.015197 10.709301 9.596651 9.320461 12.993984 11.745121 11.277217 8.927753 13.467625 11.189266 12.681764 9.818501 6.952425 6.358371 6.328615 4.136411 5.009355 4.975209 2.189828 1.105995 13.760348 12.830494 10.733927 7.862773 14.548510 11.919257 13.245600 9.551109 7.124249 7.084679 4.843153 4.793683 2.576478 0.000000 2.563035 8.847879 3.368820 11.832657 11.037756 11.083970 9.666212 9.648669 13.210183 11.583966 11.822200 8.811191 13.838585 10.863085 13.205593 9.490186 7.451904 6.592887 7.087122 4.671375 5.186367 5.801413 2.148284 1.099291 13.870582 12.657180 11.419244 7.769209 14.919829 11.469014 13.871907 9.067011 7.181172 7.977900 4.700555 5.847339 3.575486 1.791486 0.000000 3.189283 8.353194 2.754149 11.444064 10.653010 10.661763 9.245401 9.200089 12.842989 11.226875 11.398450 8.376412 13.463606 10.507311 12.806614 9.097288 6.945413 6.369180 6.316444 4.129521 5.028410 4.952419 2.191475 1.106024 13.525235 12.319529 10.976146 7.289292 14.558479 11.140133 13.473122 8.677105 7.151710 7.071953 4.885795 4.756158 2.548265 1.790823 1.792003 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H16N2O</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="O"
                                 id="a1"
                                 x3="-5.449918"
                                 y3="0.940007"
                                 z3="-1.459193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.592109"
                                 y3="-1.405242"
                                 z3="0.226458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-5.023021"
                                 y3="-0.515455"
                                 z3="0.334553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.875574"
                                 y3="0.06765"
                                 z3="-0.151198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.077714"
                                 y3="1.299145"
                                 z3="0.043223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.989541"
                                 y3="-1.048247"
                                 z3="-0.088929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.697597"
                                 y3="0.939109"
                                 z3="0.19861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.592506"
                                 y3="-0.56235"
                                 z3="0.11475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.253155"
                                 y3="-0.130134"
                                 z3="-0.361101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.482744"
                                 y3="2.644522"
                                 z3="0.115669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.460624"
                                 y3="-2.36423"
                                 z3="-0.231744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.731818"
                                 y3="1.933904"
                                 z3="0.455379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.733151"
                                 y3="-1.457318"
                                 z3="-0.504262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.504372"
                                 y3="3.640706"
                                 z3="0.359069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.848404"
                                 y3="-2.563755"
                                 z3="-0.43938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.144583"
                                 y3="3.287538"
                                 z3="0.536114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.78213"
                                 y3="-1.084466"
                                 z3="0.254136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.412853"
                                 y3="-0.275477"
                                 z3="-0.735847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.605087"
                                 y3="-1.722385"
                                 z3="1.225434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.610053"
                                 y3="-0.677234"
                                 z3="0.262914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.805651"
                                 y3="-0.076681"
                                 z3="-0.744446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.991353"
                                 y3="-1.50109"
                                 z3="1.244162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.862953"
                                 y3="0.244772"
                                 z3="-0.485548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.340375"
                                 y3="0.15898"
                                 z3="-0.097999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.947762"
                                 y3="0.715459"
                                 z3="-0.414514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.535417"
                                 y3="2.923134"
                                 z3="-0.004357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.760708"
                                 y3="-3.204106"
                                 z3="-0.182466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.321563"
                                 y3="1.676692"
                                 z3="0.591358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.802666"
                                 y3="-1.631445"
                                 z3="-0.667958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.802364"
                                 y3="4.69353"
                                 z3="0.41711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.24371"
                                 y3="-3.579217"
                                 z3="-0.55184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.401972"
                                 y3="4.068199"
                                 z3="0.732948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.802149"
                                 y3="0.176379"
                                 z3="-1.525135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.13356"
                                 y3="-2.378979"
                                 z3="1.962844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.281817"
                                 y3="0.534494"
                                 z3="-1.513046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.60293"
                                 y3="-1.984235"
                                 z3="2.017617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.481046"
                                 y3="-1.029711"
                                 z3="1.091312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.718028"
                                 y3="-0.877464"
                                 z3="-0.177929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.917713"
                                 y3="0.797291"
                                 z3="-0.781871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.508028"
                                 y3="0.50704"
                                 z3="0.938358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                        </bondArray>
                        <formula concise="C21H16N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">296.2374999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H16N2O/c1-14(24)22-15-10-12-16(13-11-15)23-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-13,22H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,13,14,15,16,9,10,11,12,21,22,18,19,23,20,17,4,5,6,7,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.1/rA:40O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s4;s5;s6;s7;s9;s10;s11s13;s12s14;s2;s17;s17;s3;s18s20;s19s20;s1s3;s23;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s21;s22;s3;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5154096 0.1079850 0.0933773</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= 15576 NPrTT= 80752 LenC2= 12735 LenP2D= 40091.</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= 272 RedAO= T EigKep= 1.45D-04 NBF= 272</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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= 260 260 260 260 260 MxSgAt= 40 MxSgA2= 40.</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">-992.916414349778</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.999905747687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083491397909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.956903259262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.043002488425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.068192449161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.888710810101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.068227790333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035341172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-987.190089576726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.878138213607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.418666838586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.228577261860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.237895168905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">29.180771669682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-990.827854917764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-30.589959748860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.966192369123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.138337451358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.158768114888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.192575745765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.227728255664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068960140776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.264007612401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036279356736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.269821428808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005813816408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.270711876769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000890447961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.270826255106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000114378337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.270886758562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060503455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.270899972839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013214278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.270903743834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003770995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.270904041782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000297948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.270904125871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000084089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.270904144519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.270904146883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.270904147426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.270904146701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.270904146737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</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">-993.270904147</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">26</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.882616720968e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.845806424155e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.096355737761e+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=      244294 IEndB=      244294 NGot=   402653184 MDV=   402499787</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402499787 LenY=   402425362</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=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 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=1111111111111111111111111111111111111111</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= 402652508 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 700000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 1.73D+03 2.91D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 2.68D+02 2.30D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 1.73D+00 7.99D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 8.51D-04 2.14D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">95 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 2.19D-07 2.99D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 2.11D-11 3.71D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 5.18D-15 5.65D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 595 with 123 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 296.49 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">488.872 -11.964 266.115 -17.319 -10.162 134.494</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">898.286 -17.291 577.423 -43.380 -49.556 260.623</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">PT6159.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Dec  2 19:27:14 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="82">-18.74255 -14.04889 -14.00554 -10.01302 -9.96082 -9.95801 -9.94200 -9.92128 -9.91910 -9.91768 -9.91602 -9.91599 -9.91369 -9.91344 -9.91329 -9.91223 -9.91186 -9.91122 -9.91009 -9.91002 -9.90999 -9.90919 -9.90806 -9.90402 -0.95569 -0.86882 -0.86204 -0.80907 -0.77355 -0.77030 -0.72799 -0.70257 -0.69018 -0.68305 -0.67892 -0.65950 -0.65324 -0.60737 -0.58270 -0.57489 -0.56079 -0.53593 -0.52458 -0.52084 -0.50863 -0.49239 -0.47821 -0.45232 -0.44579 -0.43463 -0.41739 -0.41257 -0.40944 -0.39928 -0.39688 -0.39542 -0.38773 -0.37860 -0.37779 -0.37730 -0.37266 -0.36951 -0.35867 -0.35143 -0.34661 -0.33220 -0.32851 -0.32113 -0.31882 -0.31361 -0.30618 -0.30046 -0.29577 -0.27822 -0.25919 -0.23417 -0.23125 -0.22998 -0.22094 -0.20785 -0.20195 -0.17687</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="190">-0.10815 -0.06502 -0.04795 -0.04182 -0.03423 -0.00711 -0.00327 0.01994 0.04081 0.08468 0.09382 0.09601 0.10007 0.10275 0.11035 0.11815 0.12316 0.12507 0.12716 0.12948 0.13224 0.13994 0.14474 0.14983 0.15486 0.16536 0.16777 0.17128 0.17414 0.18145 0.19219 0.19310 0.20118 0.20346 0.21402 0.21675 0.22785 0.24163 0.24644 0.24819 0.25271 0.26074 0.26344 0.26683 0.27271 0.27880 0.28057 0.28409 0.28488 0.28901 0.29697 0.30240 0.31001 0.31270 0.31524 0.31795 0.32197 0.33034 0.33783 0.33892 0.34905 0.35097 0.35531 0.35920 0.36561 0.36682 0.37127 0.37411 0.38099 0.38199 0.38570 0.38755 0.38804 0.39701 0.40084 0.40419 0.40693 0.41081 0.41382 0.42317 0.43249 0.43366 0.43783 0.44234 0.45420 0.45909 0.46606 0.46815 0.48042 0.49724 0.50199 0.50543 0.50876 0.52187 0.52834 0.54149 0.55066 0.56006 0.57876 0.58718 0.58822 0.59522 0.60058 0.60266 0.61767 0.62637 0.63559 0.64395 0.64842 0.66071 0.66496 0.66771 0.68415 0.69539 0.71455 0.72702 0.75279 0.76366 0.77387 0.79960 0.80552 0.81462 0.82247 0.83518 0.85937 0.89668 0.90038 0.91029 0.91845 0.93534 0.94182 0.94820 0.95050 0.96484 0.97724 0.99019 0.99451 1.00130 1.02332 1.03290 1.04424 1.05705 1.07219 1.07500 1.10278 1.13355 1.14741 1.15268 1.17052 1.18014 1.19063 1.21205 1.22644 1.22703 1.24320 1.26060 1.28015 1.30891 1.34953 1.38305 1.40992 1.45010 1.46266 1.48113 1.55670 1.67118 22.25438 22.33762 22.40699 22.44655 22.51364 22.55235 22.56921 22.57716 22.59322 22.60507 22.61353 22.62792 22.63683 22.67447 22.70149 22.71784 22.72473 22.73610 22.77538 22.79007 22.81031 31.48639 31.58263 41.53839</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="40">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">O N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">-0.258563 0.020010 -0.438265 0.220236 0.229685 0.262743 0.233696 -0.420969 -0.400169 -0.413926 -0.439235 -0.364268 -0.230227 -0.228416 -0.234271 -0.266634 0.273157 -0.361690 -0.372337 0.480331 -0.350521 -0.432853 0.209916 -0.799896 0.245468 0.247910 0.283538 0.284136 0.227853 0.230691 0.231163 0.233516 0.265703 0.253758 0.310194 0.218030 0.308081 0.237728 0.269438 0.235260</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O N N 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="24">-0.258563 0.020010 -0.130184 0.220236 0.229685 0.262743 0.233696 -0.420969 -0.154700 -0.166015 -0.155696 -0.080132 -0.002374 0.002274 -0.003108 -0.033118 0.273157 -0.095987 -0.118579 0.480331 -0.040327 -0.214824 0.209916 -0.057470</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">-3.24766470e-01 -1.65209164e-01 1.14363253e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.88872339e+02 -1.19637570e+01 2.66115213e+02 -1.73193111e+01 -1.01623742e+01 1.34493815e+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">-86.5346 -2.8355 -0.0006 -0.0003 0.0006 3.3100 5.8630 27.6575 30.2741</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="114">-86.5281 27.6549 30.2576 38.0187 72.0390 88.6037 97.0223 123.6237 138.6961 152.2973 170.8890 189.7907 229.3789 274.8087 300.5823 326.9688 371.5785 390.9648 405.6994 410.7764 423.6031 438.5108 462.1018 500.9079 512.0232 531.8651 554.0499 568.0206 581.9305 614.0500 617.4209 640.9020 641.8755 655.6016 664.7375 706.9845 728.5534 750.5523 751.2844 761.6247 804.3696 805.7823 818.9763 824.0775 841.4916 855.6705 893.6477 902.0443 915.1049 929.3216 944.1794 961.9838 965.3503 983.9031 984.6315 992.8177 994.8680 995.1561 1002.5013 1019.1499 1029.5968 1035.1689 1073.0947 1101.1894 1116.7735 1137.5314 1167.8354 1173.2021 1183.3062 1200.9407 1219.1512 1225.7728 1253.4427 1266.8197 1295.0058 1299.9928 1304.7522 1348.8616 1373.8429 1376.1371 1407.8807 1419.1646 1440.0812 1444.5896 1448.3514 1462.8598 1468.2905 1478.3676 1492.6552 1495.7809 1575.8122 1589.3486 1593.0432 1600.2272 1613.2967 1618.3975 1630.7389 1634.3234 2986.4371 3071.1365 3111.5205 3125.9096 3127.9581 3135.6781 3139.0492 3141.6188 3144.4692 3153.3310 3157.8366 3163.5324 3167.2276 3174.2282 3191.7630 3521.1000</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">1.0419 5.3978 5.1082 5.3182 4.2877 4.6598 4.4661 5.6716 3.8109 5.5372 4.8115 5.0932 5.0594 4.8912 6.1845 4.3030 5.1137 4.2072 3.8537 3.8450 3.9322 3.9776 3.6288 4.8741 5.6119 3.2772 4.4728 3.2282 3.0202 6.6799 6.6774 2.6223 1.5910 5.3397 4.6803 5.5380 4.2040 5.1325 1.4989 1.4519 3.2360 3.0635 2.4977 1.4911 5.8279 1.5067 1.4548 1.6744 6.3486 6.0620 1.4008 1.4315 1.4450 1.6324 1.3769 1.3791 1.3464 5.5254 2.4723 2.2524 1.6533 1.9214 3.0290 1.7867 1.3462 1.9578 1.1344 1.1507 1.1730 2.1189 3.3176 2.2277 2.1231 2.3696 1.6379 1.5563 1.6978 4.7619 9.2867 1.2417 3.0162 3.7010 2.2538 2.8308 1.1925 2.6343 1.0470 3.2854 2.2977 2.8699 4.6181 6.5607 7.8840 7.2541 6.8999 7.1712 5.1309 9.0005 1.0384 1.0984 1.0897 1.0859 1.0859 1.0978 1.0904 1.0909 1.0907 1.0946 1.0958 1.0948 1.0996 1.0977 1.0947 1.0763</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="114">0.0046 0.0024 0.0028 0.0045 0.0131 0.0216 0.0248 0.0511 0.0432 0.0757 0.0828 0.1081 0.1568 0.2176 0.3292 0.2710 0.4160 0.3789 0.3737 0.3823 0.4157 0.4506 0.4565 0.7205 0.8668 0.5462 0.8090 0.6137 0.6026 1.4840 1.4998 0.6346 0.3862 1.3522 1.2185 1.6309 1.3147 1.7035 0.4985 0.4962 1.2336 1.1719 0.9870 0.5966 2.4314 0.6499 0.6845 0.8027 3.1324 3.0846 0.7358 0.7805 0.7934 0.9311 0.7865 0.8009 0.7852 3.2240 1.4639 1.3784 1.0326 1.2131 2.0550 1.2765 0.9892 1.4926 0.9115 0.9331 0.9677 1.8005 2.9053 1.9721 1.9653 2.2406 1.6184 1.5496 1.7029 5.1047 10.3273 1.3854 3.5224 4.3917 2.7539 3.4805 1.4738 3.3214 1.3299 4.2306 3.0162 3.7831 6.7564 9.7643 11.7883 10.9446 10.5809 11.0666 8.0391 14.1642 5.4568 6.1037 6.2156 6.2518 6.2600 6.3596 6.3302 6.3435 6.3539 6.4127 6.4380 6.4553 6.4991 6.5164 6.5705 7.8621</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="114">0.0251 0.1306 3.4804 5.8839 5.8319 0.7484 4.3537 6.1712 0.7654 0.0391 0.8581 0.3314 0.1968 4.0828 0.6263 1.5492 6.4118 1.9511 7.0042 3.1766 2.9014 9.3175 8.0670 9.3093 3.7016 12.9143 9.7126 1.0486 0.6209 2.8095 4.7003 19.7229 49.8498 2.4066 18.7922 3.6947 1.1949 10.0116 134.6216 1.0990 2.2404 4.4079 32.5465 21.9797 2.8177 64.5848 0.4307 0.8739 35.7456 11.1301 3.4798 0.4348 5.1422 26.6690 9.7885 0.3567 0.1597 2.8292 10.5221 2.3777 7.9419 2.5758 0.2819 11.7633 17.3864 3.0440 2.7055 1.1966 7.2840 28.7226 65.0073 8.2214 40.4897 23.5888 5.9435 26.5268 39.1803 161.1281 6.7672 64.4788 1.7277 62.6222 52.0602 30.6997 61.0410 0.6629 19.3285 3.4631 27.0753 583.0783 96.5765 2.4631 20.6035 0.4043 21.6169 43.8522 137.3335 36.8666 11.5325 15.5161 32.2683 2.6386 1.6722 7.6291 8.4225 8.2810 7.8672 24.4937 29.9014 7.2524 35.9300 12.3577 5.7044 14.1129</array>
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                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H16N2O/c1-14(24)22-15-10-12-16(13-11-15)23-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-13,22H,1H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
