<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000261068</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="-0.56312"
                        y3="2.03022"
                        z3="0.87119"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.04738"
                        y3="-2.59192"
                        z3="0.46376"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.17776"
                        y3="-1.34109"
                        z3="-0.12211"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.12288"
                        y3="-0.27446"
                        z3="0.13319"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.79634"
                        y3="-1.55812"
                        z3="0.0058"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.26687"
                        y3="-0.26186"
                        z3="0.25254"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.16927"
                        y3="0.73766"
                        z3="0.08106"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.42564"
                        y3="0.05323"
                        z3="-0.07893"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.96252"
                        y3="-1.48902"
                        z3="0.22398"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.10298"
                        y3="-2.77283"
                        z3="0.0166"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.04722"
                        y3="1.0068"
                        z3="0.43592"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.28154"
                        y3="-2.71797"
                        z3="0.12814"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.5005"
                        y3="0.95616"
                        z3="0.07514"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.44979"
                        y3="-1.55164"
                        z3="0.26906"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.18062"
                        y3="-0.2707"
                        z3="0.01465"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.17719"
                        y3="2.13375"
                        z3="0.15165"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.18641"
                        y3="-2.39787"
                        z3="-0.25557"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.64454"
                        y3="0.7363"
                        z3="-0.17282"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.38942"
                        y3="2.81599"
                        z3="0.05569"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.60521"
                        y3="2.12684"
                        z3="-0.10407"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.18891"
                        y3="2.14911"
                        z3="-0.1690"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.54594"
                        y3="-0.30032"
                        z3="-0.2856"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.5534"
                        y3="2.11545"
                        z3="-0.48364"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.23025"
                        y3="0.89509"
                        z3="-0.5399"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.62399"
                        y3="-3.72255"
                        z3="-0.05999"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.86946"
                        y3="-3.6434"
                        z3="0.14074"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.2423"
                        y3="2.68601"
                        z3="0.2913"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.19486"
                        y3="-1.9651"
                        z3="-0.37773"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.19987"
                        y3="-3.04422"
                        z3="0.64179"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.97831"
                        y3="-3.02858"
                        z3="-1.13964"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.58243"
                        y3="0.20543"
                        z3="-0.29273"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.39793"
                        y3="3.90323"
                        z3="0.11057"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.53361"
                        y3="2.69418"
                        z3="-0.17284"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.65601"
                        y3="3.1015"
                        z3="-0.10386"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.06827"
                        y3="-1.26107"
                        z3="-0.31485"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.08646"
                        y3="3.04614"
                        z3="-0.6788"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.29377"
                        y3="0.86964"
                        z3="-0.7782"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
               </bondArray>
               <formula concise="C21H13NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.2301999999998</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/C21H13NO2/c1-22-16-9-5-4-8-14(16)18-17(22)11-10-15-19(18)21(24)13-7-3-2-6-12(13)20(15)23/h2-11H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,24,23,19,20,22,21,16,18,12,10,15,13,7,9,8,5,4,6,14,11,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:37O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s3s7;s6;s5;s1s6;s9s10;s11;s2s9;s13s14;s7;s3;s8;s16;s18s19;s13;s15;s21;s22s23;s10;s12;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;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-9574.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=000261068.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000261068</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 2 3 3 3 4 4 4 5 6 6 7 7 8 9 9 10 10 11 12 13 13 14 15 16 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">11 14 5 8 17 5 6 7 10 9 11 8 16 18 12 14 12 25 13 26 15 21 15 22 19 27 28 29 30 20 31 20 32 33 23 34 24 35 24 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.2129 1.2154 1.4042 1.4168 1.467 1.4552 1.3949 1.4567 1.3987 1.4109 1.5007 1.4396 1.3979 1.4004 1.4083 1.4893 1.3901 1.086 1.4982 1.0965 1.4041 1.3988 1.4965 1.3983 1.3943 1.0948 1.1042 1.106 1.1058 1.3928 1.0844 1.4066 1.0887 1.0902 1.4007 1.0933 1.4007 1.0939 1.3966 1.0901 1.0902</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="69">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">5 5 8 5 5 6 3 3 4 4 4 9 4 4 8 3 3 7 6 6 12 5 5 12 1 1 6 9 9 10 11 11 15 2 2 9 13 13 14 7 7 19 3 3 3 28 28 29 8 8 20 16 16 20 18 18 19 13 13 23 15 15 24 21 21 24 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">8 17 17 6 7 7 4 10 10 9 11 11 8 16 16 7 18 18 12 14 14 12 25 25 6 13 13 10 26 26 15 21 21 9 15 15 14 22 22 19 27 27 28 29 30 29 30 30 20 31 31 20 32 32 19 33 33 23 34 34 24 35 35 24 36 36 23 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">108.75 124.9849 126.2581 118.4597 106.1004 135.4343 109.082 128.5065 122.4114 118.7921 122.4224 118.7754 107.4903 134.1192 118.3906 108.5768 129.0685 122.3543 121.4648 121.8934 116.6332 117.3919 121.4084 121.1996 123.3403 120.1366 116.5126 121.4341 118.4556 120.1101 120.6475 119.3785 119.9533 122.1307 121.314 116.5231 120.2672 120.0491 119.6837 119.3479 120.3583 120.2908 110.8354 110.8282 110.7469 107.9212 107.8778 108.5205 117.3286 121.4286 121.2428 121.3016 119.4709 119.2266 121.2755 119.4981 119.2262 119.8765 119.5149 120.6066 119.8644 119.3778 120.7573 120.1424 119.7385 120.1182 120.1085 119.7599 120.1311</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="106">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">8 8 17 17 5 5 17 17 5 5 5 8 8 8 6 6 7 7 5 5 7 7 5 5 6 6 3 3 4 4 4 4 11 11 4 4 9 9 4 4 16 16 4 4 8 8 3 3 7 7 6 6 14 14 6 6 12 12 5 5 25 25 1 1 6 6 11 11 21 21 11 11 15 15 2 2 9 9 13 13 14 14 7 7 27 27 8 8 31 31 16 16 32 32 13 13 34 34 15 15 35 35 21 21 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">5 5 5 5 8 8 8 8 17 17 17 17 17 17 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 8 8 8 8 16 16 16 16 18 18 18 18 12 12 12 12 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 21 21 21 21 15 15 15 15 22 22 22 22 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="106">4 10 4 10 7 18 7 18 28 29 30 28 29 30 3 10 3 10 9 11 9 11 8 16 8 16 12 25 12 25 12 14 12 14 1 13 1 13 3 18 3 18 19 27 19 27 20 31 20 31 10 26 10 26 2 15 2 15 9 26 9 26 15 21 15 21 14 22 14 22 23 34 23 34 13 22 13 22 24 35 24 35 20 32 20 32 19 33 19 33 18 33 18 33 24 36 24 36 23 37 23 37 22 37 22 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="106">0.1147 -179.9718 179.2033 -0.8832 0.0263 -179.7378 -179.0477 1.1882 177.9102 -62.2855 58.2137 -3.1601 116.6442 -122.8566 179.0649 -0.8549 -0.207 179.8731 -0.9757 177.854 178.0275 -3.1428 0.2191 -179.7921 -178.8688 1.1201 -178.6246 1.3204 1.2786 -178.7764 2.3799 -176.5207 -176.493 4.6063 -21.9692 159.2051 156.8607 -21.965 -0.1555 179.6277 179.8536 -0.3632 -179.5083 1.1216 0.4796 -178.8905 179.8001 -0.2914 0.0649 179.9733 -1.985 178.1594 176.9708 -2.8848 -167.7512 14.2878 13.2978 -164.6632 0.1254 179.9787 -179.8198 0.0335 -158.0559 20.2931 20.8098 -160.8413 -1.9136 178.1562 179.7469 -0.1833 -178.8611 0.6384 -0.5005 178.999 166.4031 -13.6664 -15.618 164.3125 0.6832 -179.0725 -179.2475 0.9969 -0.3202 -179.9911 179.0504 -0.6205 0.1114 179.9668 -179.7973 0.0581 0.0142 -179.8415 179.6859 -0.1699 0.6852 -179.6692 -178.8087 0.8368 -0.4998 179.7275 179.2524 -0.5202 -0.1849 179.5869 -179.8291 -0.0573</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">222</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 14535 NPrTT= 76009 LenC2= 12558 LenP2D= 40549.</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= 266 RedAO= T EigKep= 1.73D-04 NBF= 266</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266</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 11 out of a maximum of 222</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="105">0.00336 0.00686 0.00953 0.01213 0.01402 0.01492 0.01597 0.01606 0.01667 0.01672 0.01738 0.01757 0.01767 0.01782 0.02042 0.02057 0.02070 0.02086 0.02091 0.02093 0.02094 0.02103 0.02104 0.02106 0.02115 0.02135 0.02142 0.02156 0.02239 0.03060 0.04148 0.04682 0.07253 0.07451 0.15373 0.15941 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16006 0.16018 0.16035 0.21990 0.22002 0.22520 0.22590 0.22658 0.23494 0.24514 0.24580 0.24647 0.24929 0.24993 0.25001 0.25002 0.25057 0.25135 0.25351 0.29156 0.30966 0.31789 0.32714 0.33035 0.33051 0.33239 0.33400 0.33874 0.34092 0.34362 0.34364 0.34442 0.34791 0.34794 0.34849 0.35000 0.35332 0.35614 0.36136 0.37202 0.38355 0.40667 0.41646 0.41663 0.42009 0.42348 0.43107 0.43794 0.44040 0.44807 0.45370 0.45535 0.45682 0.45719 0.46116 0.46327 0.46731 0.51959 0.67396 0.76564 0.98535</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.59455119D-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">0.00147151 0.00000119 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000088 0.00000064 0.00000064</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="216">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="216">2.40660 2.41204 2.63068 2.66184 2.76398 2.74487 2.71344 2.78147 2.66547 2.71923 2.82297 2.72978 2.68724 2.66363 2.68640 2.81934 2.64329 2.06765 2.83381 2.06730 2.68497 2.67874 2.81616 2.67627 2.66347 2.05789 2.07808 2.08979 2.08894 2.66513 2.06880 2.68397 2.06952 2.07083 2.66287 2.06761 2.66243 2.06820 2.68102 2.06987 2.06987 1.89667 2.17281 2.21370 2.05048 1.83957 2.39314 1.92099 2.20560 2.15659 2.06893 2.14535 2.06890 1.86418 2.36472 2.05429 1.90337 2.23477 2.14505 2.11850 2.14070 2.02399 2.05569 2.11663 2.11087 2.13710 2.07090 2.07518 2.11618 2.04718 2.11983 2.12446 2.07309 2.08564 2.11806 2.10527 2.05986 2.09727 2.09580 2.09012 2.08851 2.07878 2.11590 1.91265 1.93982 1.93448 1.89010 1.88704 1.89843 2.05508 2.12700 2.10110 2.11700 2.08116 2.08502 2.10644 2.08492 2.09182 2.09909 2.06199 2.12211 2.09632 2.06130 2.12557 2.09615 2.09371 2.09333 2.09339 2.09581 2.09399 0.00318 -3.13898 3.14132 -0.00084 -0.00272 3.13916 -3.14076 0.00112 3.08149 -1.11323 1.00017 -0.06419 2.02427 -2.14550 3.13891 -0.00213 -0.00235 3.13979 -0.00045 3.14000 3.14067 -0.00207 0.00065 3.14156 -3.14051 0.00040 -3.13787 0.00507 0.00307 -3.13717 0.00200 -3.13933 -3.13849 0.00336 -0.00044 3.14038 3.14000 -0.00236 0.00123 -3.14064 -3.13982 0.00150 -3.14079 0.00122 0.00006 -3.14112 3.13930 -0.00405 -0.00196 3.13787 -0.00108 3.14047 3.14028 -0.00136 3.13928 -0.00203 -0.00207 3.13980 -0.00142 3.14022 3.13883 -0.00272 3.14096 -0.00023 0.00010 -3.14109 0.00124 -3.14076 -3.14076 0.00043 3.14095 -0.00049 -0.00025 3.14150 3.14153 0.00034 -0.00034 -3.14153 -0.00028 3.14132 3.14090 -0.00068 -0.00107 3.14118 3.14009 -0.00084 0.00089 -3.14142 -3.13897 0.00191 0.00060 -3.14027 3.14153 0.00066 -0.00008 3.14152 3.14135 -0.00023 -0.00004 -3.14153 3.14154 0.00005 0.00023 -3.14147 -3.14137 0.00012</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="216">-0.00009 -0.00007 0.00006 0.00005 0.00003 -0.00002 -0.00010 0.00000 -0.00003 -0.00017 -0.00013 -0.00003 -0.00010 -0.00005 0.00001 -0.00010 -0.00007 -0.00004 -0.00003 0.00002 -0.00006 -0.00005 0.00000 -0.00003 -0.00005 0.00001 0.00001 0.00003 -0.00002 -0.00003 -0.00006 -0.00007 -0.00002 -0.00003 -0.00006 -0.00001 -0.00005 -0.00002 -0.00006 -0.00003 -0.00003 -0.00002 0.00002 0.00001 0.00009 0.00006 -0.00015 -0.00003 0.00011 -0.00008 -0.00001 -0.00004 0.00005 -0.00003 -0.00003 0.00006 0.00003 0.00001 -0.00004 -0.00003 0.00002 0.00001 -0.00002 0.00007 -0.00005 -0.00006 0.00009 -0.00002 0.00006 0.00001 -0.00007 0.00000 0.00000 0.00000 -0.00009 0.00010 -0.00001 -0.00003 -0.00003 0.00005 -0.00003 0.00009 -0.00007 -0.00001 0.00010 -0.00007 0.00004 -0.00006 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00003 0.00002 0.00005 -0.00007 0.00003 0.00001 -0.00004 -0.00001 -0.00005 0.00006 -0.00001 -0.00004 0.00005 -0.00010 0.00051 -0.00080 -0.00020 -0.00027 -0.00032 0.00046 0.00040 -0.00149 -0.00138 -0.00136 -0.00233 -0.00222 -0.00220 0.00053 -0.00005 0.00041 -0.00018 0.00076 0.00176 0.00093 0.00194 -0.00055 0.00009 -0.00072 -0.00007 -0.00130 -0.00117 -0.00061 -0.00049 -0.00083 -0.00095 -0.00179 -0.00191 -0.00043 0.00002 0.00058 0.00103 0.00052 0.00057 0.00000 0.00006 -0.00099 -0.00091 -0.00029 -0.00021 0.00022 0.00012 0.00016 0.00006 0.00015 0.00003 0.00027 0.00014 0.00142 0.00156 0.00130 0.00144 0.00056 0.00069 0.00044 0.00057 0.00062 0.00038 0.00018 -0.00005 -0.00054 -0.00032 -0.00030 -0.00008 0.00022 0.00017 -0.00001 -0.00006 -0.00015 -0.00037 -0.00028 -0.00050 0.00007 0.00009 0.00030 0.00031 0.00032 0.00052 0.00024 0.00044 -0.00014 -0.00036 -0.00004 -0.00027 -0.00010 0.00013 -0.00030 -0.00007 0.00010 0.00005 0.00016 0.00011 0.00002 -0.00005 0.00001 -0.00006 -0.00011 -0.00004 -0.00006 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="216">2.40651 2.41196 2.63074 2.66189 2.76402 2.74485 2.71335 2.78147 2.66544 2.71906 2.82285 2.72975 2.68714 2.66357 2.68641 2.81924 2.64322 2.06760 2.83378 2.06732 2.68491 2.67869 2.81615 2.67624 2.66342 2.05790 2.07809 2.08982 2.08892 2.66509 2.06874 2.68390 2.06950 2.07079 2.66281 2.06760 2.66237 2.06818 2.68096 2.06984 2.06985 1.89664 2.17283 2.21370 2.05056 1.83963 2.39299 1.92096 2.20571 2.15652 2.06892 2.14532 2.06895 1.86415 2.36469 2.05435 1.90340 2.23478 2.14501 2.11847 2.14071 2.02400 2.05566 2.11670 2.11082 2.13704 2.07099 2.07516 2.11624 2.04719 2.11976 2.12446 2.07309 2.08564 2.11797 2.10537 2.05985 2.09724 2.09577 2.09017 2.08848 2.07887 2.11583 1.91264 1.93992 1.93441 1.89015 1.88698 1.89842 2.05507 2.12699 2.10112 2.11699 2.08116 2.08504 2.10647 2.08492 2.09179 2.09911 2.06204 2.12204 2.09634 2.06131 2.12553 2.09614 2.09366 2.09339 2.09338 2.09578 2.09403 0.00308 -3.13847 3.14052 -0.00104 -0.00299 3.13884 -3.14030 0.00153 3.08000 -1.11462 0.99881 -0.06652 2.02205 -2.14771 3.13944 -0.00218 -0.00194 3.13962 0.00031 -3.14143 -3.14158 -0.00013 0.00010 -3.14153 -3.14122 0.00033 -3.13917 0.00390 0.00246 -3.13766 0.00118 -3.14029 -3.14028 0.00144 -0.00087 3.14040 3.14058 -0.00134 0.00174 -3.14007 -3.13982 0.00155 3.14140 0.00031 -0.00024 -3.14133 3.13952 -0.00393 -0.00180 3.13793 -0.00093 3.14050 3.14055 -0.00122 3.14071 -0.00048 -0.00076 3.14124 -0.00086 3.14091 3.13926 -0.00215 3.14157 0.00014 0.00029 -3.14114 0.00070 -3.14108 -3.14106 0.00035 3.14118 -0.00032 -0.00026 3.14143 3.14138 -0.00003 -0.00062 3.14115 -0.00021 3.14140 3.14120 -0.00037 -0.00076 -3.14149 3.14033 -0.00041 0.00075 3.14140 -3.13901 0.00164 0.00050 -3.14014 3.14123 0.00059 0.00003 3.14157 3.14152 -0.00012 -0.00002 -3.14158 3.14155 -0.00001 0.00012 -3.14151 -3.14143 0.00013</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">0.000136 0.000027 0.007734 0.001471</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.206209e-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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 2 3 3 3 4 4 4 5 6 6 7 7 8 9 9 10 10 11 12 13 13 14 15 16 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">11 14 5 8 17 5 6 7 10 9 11 8 16 18 12 14 12 25 13 26 15 21 15 22 19 27 28 29 30 20 31 20 32 33 23 34 24 35 24 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.2735 1.2764 1.3921 1.4086 1.4626 1.4525 1.4359 1.4719 1.4105 1.439 1.4939 1.4445 1.422 1.4095 1.4216 1.4919 1.3988 1.0942 1.4996 1.094 1.4208 1.4175 1.4902 1.4162 1.4094 1.089 1.0997 1.1059 1.1054 1.4103 1.0948 1.4203 1.0951 1.0958 1.4091 1.0941 1.4089 1.0944 1.4187 1.0953 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">5 5 8 5 5 6 3 3 4 4 4 9 4 4 8 3 3 7 6 6 12 5 5 12 1 1 6 9 9 10 11 11 15 2 2 9 13 13 14 7 7 19 3 3 3 28 28 29 8 8 20 16 16 20 18 18 19 13 13 23 15 15 24 21 21 24 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">8 17 17 6 7 7 4 10 10 9 11 11 8 16 16 7 18 18 12 14 14 12 25 25 6 13 13 10 26 26 15 21 21 9 15 15 14 22 22 19 27 27 28 29 30 29 30 30 20 31 31 20 32 32 19 33 33 23 34 34 24 35 35 24 36 36 23 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">108.6711 124.4931 126.8354 117.4836 105.3996 137.1168 110.0646 126.3717 123.5637 118.5412 122.9195 118.5393 106.8096 135.4885 117.7019 109.0548 128.0428 122.9023 121.3809 122.653 115.9661 117.7821 121.274 120.9438 122.447 118.6538 118.8992 121.2482 117.2946 121.4572 121.7224 118.7794 119.4982 121.3558 120.623 118.0213 120.1646 120.0803 119.7551 119.6627 119.1052 121.2321 109.5869 111.1437 110.8376 108.2949 108.1193 108.7717 117.7477 121.8681 120.3841 121.2952 119.2417 119.4631 120.6901 119.4574 119.8525 120.269 118.1433 121.5878 120.1101 118.1039 121.7861 120.1003 119.9606 119.9391 119.9422 120.0813 119.9766</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="105">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">8 8 17 17 5 5 17 17 5 5 5 8 8 8 6 6 7 7 5 5 7 7 5 5 6 6 3 3 4 4 4 4 11 11 4 4 9 9 4 4 16 16 4 4 8 8 3 3 7 7 6 6 14 14 6 6 12 12 5 5 25 25 1 1 6 6 11 11 21 21 11 11 15 15 2 2 9 9 13 13 14 14 7 7 27 27 8 8 31 31 16 16 32 32 13 13 34 34 15 15 35 35 21 21 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">5 5 5 5 8 8 8 8 17 17 17 17 17 17 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 8 8 8 8 16 16 16 16 18 18 18 18 12 12 12 12 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 21 21 21 21 15 15 15 15 22 22 22 22 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="105">4 10 4 10 7 18 7 18 28 29 30 28 29 30 3 10 3 10 9 11 9 11 8 16 8 16 12 25 12 25 12 14 12 14 1 13 1 13 3 18 3 18 19 27 19 27 20 31 20 31 10 26 10 26 2 15 2 15 9 26 9 26 15 21 15 21 14 22 14 22 23 34 23 34 13 22 13 22 24 35 24 35 20 32 20 32 19 33 19 33 18 33 18 33 24 36 24 36 23 37 23 37 22 37 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="105">0.1823 -179.8506 179.9846 -0.0483 -0.1561 179.8607 -179.9525 0.0643 176.5564 -63.7836 57.3057 -3.6776 115.9823 -122.9283 179.8462 -0.1221 -0.1348 179.897 -0.0256 -180.0914 -180.0526 -0.1184 0.0374 -180.0019 -179.9377 0.0229 -179.787 0.2905 0.176 -179.7465 0.1148 -179.8706 -179.8223 0.1923 -0.0254 179.9304 179.9087 -0.1354 0.0703 -179.9454 -179.8986 0.0857 180.0458 0.0697 0.0033 -179.9728 179.8688 -0.232 -0.1123 179.7869 -0.0618 179.9357 179.9246 -0.078 179.8677 -0.1165 -0.1185 179.8974 -0.0813 179.9213 179.8414 -0.1559 179.9636 -0.0134 0.006 -179.971 0.071 -179.9521 -179.9521 0.0247 179.9632 -0.0279 -0.0143 179.9946 179.9964 0.0195 -0.0194 180.0037 -0.0163 179.9843 179.9606 -0.0388 -0.0616 -180.0238 179.914 -0.0482 0.0511 180.0101 -179.8496 0.1093 0.0344 -179.9244 179.9965 0.0377 -0.0045 179.9958 179.9863 -0.0134 -0.0026 -179.9965 179.9968 0.0028 0.013 -179.993 -179.9873</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.563122"
                                 y3="2.030223"
                                 z3="0.871192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.047384"
                                 y3="-2.591923"
                                 z3="0.463761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.177765"
                                 y3="-1.341085"
                                 z3="-0.122111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.122875"
                                 y3="-0.274461"
                                 z3="0.133187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.796335"
                                 y3="-1.558124"
                                 z3="0.005803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.266872"
                                 y3="-0.261864"
                                 z3="0.252544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.169273"
                                 y3="0.737655"
                                 z3="0.081055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.425637"
                                 y3="0.053227"
                                 z3="-0.078933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.962516"
                                 y3="-1.489022"
                                 z3="0.223982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.102978"
                                 y3="-2.77283"
                                 z3="0.016595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.047224"
                                 y3="1.006796"
                                 z3="0.435916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.281537"
                                 y3="-2.717972"
                                 z3="0.128144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.500504"
                                 y3="0.956163"
                                 z3="0.075139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.449791"
                                 y3="-1.551635"
                                 z3="0.269057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.18062"
                                 y3="-0.270696"
                                 z3="0.014652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.177191"
                                 y3="2.133753"
                                 z3="0.15165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.186409"
                                 y3="-2.397869"
                                 z3="-0.255565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.644542"
                                 y3="0.736304"
                                 z3="-0.17282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.389424"
                                 y3="2.815992"
                                 z3="0.055693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.605211"
                                 y3="2.126842"
                                 z3="-0.104069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.188908"
                                 y3="2.149107"
                                 z3="-0.168999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.545943"
                                 y3="-0.300318"
                                 z3="-0.285599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.553395"
                                 y3="2.115451"
                                 z3="-0.483641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.230255"
                                 y3="0.895085"
                                 z3="-0.539902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.623986"
                                 y3="-3.722554"
                                 z3="-0.059985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.869456"
                                 y3="-3.643399"
                                 z3="0.140735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.242297"
                                 y3="2.686013"
                                 z3="0.291303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.194858"
                                 y3="-1.9651"
                                 z3="-0.377731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.199874"
                                 y3="-3.044222"
                                 z3="0.641785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.978306"
                                 y3="-3.028584"
                                 z3="-1.139637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.582428"
                                 y3="0.205428"
                                 z3="-0.292727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.397931"
                                 y3="3.903225"
                                 z3="0.110566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.53361"
                                 y3="2.694178"
                                 z3="-0.172836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.656009"
                                 y3="3.101505"
                                 z3="-0.103856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.068266"
                                 y3="-1.261066"
                                 z3="-0.314845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.086458"
                                 y3="3.046138"
                                 z3="-0.678801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.293769"
                                 y3="0.869639"
                                 z3="-0.778204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                        </bondArray>
                        <formula concise="C21H13NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.2301999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H13NO2/c1-22-16-9-5-4-8-14(16)18-17(22)11-10-15-19(18)21(24)13-7-3-2-6-12(13)20(15)23/h2-11H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,24,23,19,20,22,21,16,18,12,10,15,13,7,9,8,5,4,6,14,11,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:37O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s3s7;s6;s5;s1s6;s9s10;s11;s2s9;s13s14;s7;s3;s8;s16;s18s19;s13;s15;s21;s22s23;s10;s12;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 5.263249 0.000000 5.132894 6.376545 0.000000 2.949374 4.782360 2.329257 0.000000 4.380887 4.973940 1.404214 1.455186 0.000000 2.392520 3.633873 3.629133 1.394920 2.449080 0.000000 3.124265 6.200489 2.319373 1.456724 2.327090 2.638797 0.000000 4.552082 7.013654 1.416831 2.335613 2.293089 3.720723 1.439614 0.000000 3.600484 2.370772 4.157354 2.415007 2.768327 1.410905 3.845338 4.661135 0.000000 5.155147 4.178300 2.524653 2.501167 1.398703 2.870037 3.669420 3.659299 2.440786 0.000000 1.212940 4.117304 4.865642 2.538227 3.853523 1.500691 3.247186 4.602266 2.506232 4.368612 0.000000 4.814225 2.788985 3.731651 2.818358 2.382806 2.459300 4.236749 4.633094 1.408274 1.390084 3.815088 0.000000 2.353881 3.610958 6.128539 3.827098 4.978883 2.550328 4.674890 5.996514 2.892489 5.185933 1.498248 4.292539 0.000000 4.092895 1.215412 5.645062 3.796522 4.254284 2.535531 5.158677 6.100601 1.489275 3.765265 2.922431 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0.000000 7.089396 7.219548 2.126941 4.166385 2.869718 5.254945 4.352843 3.305767 5.351769 3.109629 6.634954 4.455335 7.702524 6.744348 7.758128 5.617932 1.105754 3.943728 5.994553 5.295642 8.894919 8.990864 9.984055 10.027585 2.681430 5.051549 6.495379 1.786476 1.795216 0.000000 6.515548 9.103357 2.864126 4.505475 4.187330 5.893216 3.474566 2.172699 6.780445 5.388058 6.717544 6.565781 8.126052 8.241324 8.781354 3.938470 2.954218 1.084360 3.427201 2.163880 8.984961 10.140993 10.315985 10.837474 5.581440 7.525169 5.033004 2.206497 3.653080 3.708005 0.000000 4.447092 9.157171 5.254084 4.757042 5.692312 5.549676 3.395777 3.854758 6.935610 7.060124 5.315502 7.574896 6.593782 7.998529 7.791543 2.150099 6.360781 3.415221 1.088650 2.158502 6.822136 8.996213 8.171463 9.160655 7.831250 8.669662 2.482142 6.156673 7.013724 7.067519 4.313743 0.000000 6.221011 10.098593 4.672893 5.325509 5.664028 6.524165 3.900155 3.380383 7.736684 7.039500 6.820939 7.949710 8.223696 9.053004 9.206706 3.418321 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9.551345 7.950135 6.412794 11.441530 11.183577 10.921747 11.047344 8.564027 10.637938 2.498141 4.322592 0.000000 6.075177 4.905497 9.748216 7.559511 8.482835 6.218217 8.507575 9.778669 5.915228 8.283185 5.386941 7.059699 3.889028 4.662134 3.408912 8.615090 10.990172 10.955862 9.912008 10.991942 3.412965 2.160175 2.160490 1.090182 9.181226 7.115837 7.825302 11.839961 11.289430 10.992830 11.904660 10.194195 11.982583 4.320795 2.501292 2.490909 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4908519 0.1688826 0.1277279</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-9.95875 -9.95428 -9.95053 -9.92861 -9.92710 -9.92394 -9.92274 -9.92134 -9.91965 -9.91926 -9.91821 -9.91706 -9.91559 -9.91497 -9.91403 -9.91003 -9.90764 -9.89616 -9.89578 -0.98966 -0.97904 -0.91781 -0.80861 -0.79682 -0.78306 -0.73690 -0.72896 -0.69883 -0.69740 -0.68922 -0.66990 -0.64810 -0.61258 -0.59781 -0.58151 -0.56381 -0.54513 -0.53651 -0.51269 -0.50134 -0.49024 -0.47706 -0.46013 -0.44228 -0.43301 -0.43178 -0.42837 -0.42629 -0.40757 -0.40046 -0.39753 -0.39419 -0.39289 -0.38222 -0.37620 -0.37518 -0.36906 -0.36567 -0.36378 -0.35343 -0.33624 -0.33264 -0.32784 -0.32166 -0.31851 -0.31123 -0.30067 -0.28850 -0.26531 -0.24859 -0.24192 -0.23904 -0.21578 -0.20742 -0.20386 -0.19134</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="185">-0.12124 -0.08386 -0.05660 -0.04233 -0.02086 -0.01383 0.01123 0.02242 0.06300 0.07535 0.09231 0.09421 0.10062 0.10112 0.11150 0.11859 0.12511 0.13234 0.13284 0.14130 0.14446 0.15170 0.15548 0.15760 0.16493 0.17573 0.18541 0.19081 0.19422 0.20189 0.20459 0.20822 0.21182 0.21779 0.22221 0.23006 0.23541 0.24134 0.24353 0.25014 0.26594 0.26703 0.27126 0.27593 0.27761 0.28215 0.28477 0.29111 0.30020 0.30271 0.31092 0.31570 0.32230 0.32508 0.33155 0.34170 0.34221 0.34721 0.35065 0.35420 0.35910 0.36069 0.36542 0.36804 0.37421 0.37731 0.37970 0.38376 0.38635 0.39606 0.39791 0.39983 0.40926 0.41251 0.41616 0.42453 0.43076 0.43330 0.44175 0.45278 0.45549 0.46124 0.47114 0.48570 0.49272 0.49706 0.50129 0.50981 0.52613 0.53489 0.54095 0.55358 0.56181 0.56746 0.57398 0.58225 0.59549 0.60101 0.61645 0.62834 0.63184 0.63934 0.65377 0.65684 0.66040 0.66546 0.68472 0.69823 0.71304 0.72507 0.73763 0.76997 0.77940 0.79514 0.80248 0.81453 0.82603 0.84216 0.85563 0.87934 0.89796 0.90620 0.92186 0.93044 0.94404 0.94915 0.96327 0.96679 0.98569 0.99016 1.00083 1.01023 1.01894 1.03661 1.04532 1.04824 1.06166 1.07118 1.09436 1.12035 1.12591 1.13998 1.14711 1.15208 1.17231 1.17996 1.19273 1.21796 1.23718 1.24708 1.26371 1.28113 1.29854 1.31011 1.40027 1.43992 1.47010 1.47899 1.53099 1.67674 1.75216 22.23589 22.41524 22.45762 22.51249 22.52786 22.56373 22.57527 22.58528 22.59411 22.61191 22.62827 22.65492 22.68067 22.69427 22.69653 22.72312 22.74704 22.77077 22.80061 22.80916 22.83994 31.53668 41.54840 41.57555</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="266">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="266">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="266">-18.76176 -18.75279 -14.06102 -9.99526 -9.98601 -9.95875 -9.95428 -9.95053 -9.92861 -9.92710 -9.92394 -9.92274 -9.92134 -9.91965 -9.91926 -9.91821 -9.91706 -9.91559 -9.91497 -9.91403 -9.91003 -9.90764 -9.89616 -9.89578 -0.98966 -0.97904 -0.91781 -0.80861 -0.79682 -0.78306 -0.73690 -0.72896 -0.69883 -0.69740 -0.68922 -0.66990 -0.64810 -0.61258 -0.59781 -0.58151 -0.56381 -0.54513 -0.53651 -0.51269 -0.50134 -0.49024 -0.47706 -0.46013 -0.44228 -0.43301 -0.43178 -0.42837 -0.42629 -0.40757 -0.40046 -0.39753 -0.39419 -0.39289 -0.38222 -0.37620 -0.37518 -0.36906 -0.36567 -0.36378 -0.35343 -0.33624 -0.33264 -0.32784 -0.32166 -0.31851 -0.31123 -0.30067 -0.28850 -0.26531 -0.24859 -0.24192 -0.23904 -0.21578 -0.20742 -0.20386 -0.19134 -0.12124 -0.08386 -0.05660 -0.04233 -0.02086 -0.01383 0.01123 0.02242 0.06300 0.07535 0.09231 0.09421 0.10062 0.10112 0.11150 0.11859 0.12511 0.13234 0.13284 0.14130 0.14446 0.15170 0.15548 0.15760 0.16493 0.17573 0.18541 0.19081 0.19422 0.20189 0.20459 0.20822 0.21182 0.21779 0.22221 0.23006 0.23541 0.24134 0.24353 0.25014 0.26594 0.26703 0.27126 0.27593 0.27761 0.28215 0.28477 0.29111 0.30020 0.30271 0.31092 0.31570 0.32230 0.32508 0.33155 0.34170 0.34221 0.34721 0.35065 0.35420 0.35910 0.36069 0.36542 0.36804 0.37421 0.37731 0.37970 0.38376 0.38635 0.39606 0.39791 0.39983 0.40926 0.41251 0.41616 0.42453 0.43076 0.43330 0.44175 0.45278 0.45549 0.46124 0.47114 0.48570 0.49272 0.49706 0.50129 0.50981 0.52613 0.53489 0.54095 0.55358 0.56181 0.56746 0.57398 0.58225 0.59549 0.60101 0.61645 0.62834 0.63184 0.63934 0.65377 0.65684 0.66040 0.66546 0.68472 0.69823 0.71304 0.72507 0.73763 0.76997 0.77940 0.79514 0.80248 0.81453 0.82603 0.84216 0.85563 0.87934 0.89796 0.90620 0.92186 0.93044 0.94404 0.94915 0.96327 0.96679 0.98569 0.99016 1.00083 1.01023 1.01894 1.03661 1.04532 1.04824 1.06166 1.07118 1.09436 1.12035 1.12591 1.13998 1.14711 1.15208 1.17231 1.17996 1.19273 1.21796 1.23718 1.24708 1.26371 1.28113 1.29854 1.31011 1.40027 1.43992 1.47010 1.47899 1.53099 1.67674 1.75216 22.23589 22.41524 22.45762 22.51249 22.52786 22.56373 22.57527 22.58528 22.59411 22.61191 22.62827 22.65492 22.68067 22.69427 22.69653 22.72312 22.74704 22.77077 22.80061 22.80916 22.83994 31.53668 41.54840 41.57555</array>
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                             dataType="xsd:double"
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                        <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>
                     </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="266">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="266">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="266">1.13242 0.85921 0.96936 0.85838 1.30013 1.13376 0.97899 0.37921 0.23819 0.32743 1.13243 0.85923 0.97181 0.84447 1.28637 1.14741 0.97322 0.36115 0.24898 0.33761 1.15912 0.83108 0.81590 0.72837 0.96418 0.96546 1.16585 0.09611 0.08496 0.41799 1.17426 0.81366 0.74693 0.47495 0.93381 0.89575 0.80486 -0.13385 -0.03228 0.22265 1.17435 0.81380 0.76219 0.33645 0.81932 0.96133 0.80774 0.01030 -0.08396 0.20240 1.17428 0.81363 0.74784 0.48461 0.92744 0.91629 0.79046 -0.13572 -0.12784 0.20455 1.17425 0.81375 0.74790 0.44134 0.88182 0.93877 0.82186 -0.11411 -0.08544 0.21898 1.17435 0.81379 0.76201 0.33568 0.96476 0.80553 0.81642 -0.07908 -0.00923 0.20737 1.17427 0.81371 0.74628 0.49276 0.91086 0.92527 0.80174 -0.10562 -0.19774 0.23243 1.17428 0.81403 0.74592 0.54634 0.93519 0.93273 0.78789 0.07159 0.12093 0.25362 1.17448 0.81357 0.78541 0.37404 0.92411 0.87831 0.71851 0.18249 0.17587 0.15387 1.17435 0.81394 0.75144 0.58443 0.93202 0.95088 0.74198 0.09140 0.15609 0.21949 1.17431 0.81369 0.75286 0.46573 0.90640 0.93643 0.78572 -0.12206 -0.18955 0.19409 1.17447 0.81358 0.78389 0.37000 0.93426 0.88815 0.70574 0.26597 0.13433 0.17626 1.17432 0.81368 0.75360 0.47283 0.92780 0.91691 0.78221 -0.08216 -0.20139 0.20335 1.17436 0.81392 0.75518 0.56067 0.96678 0.92430 0.73651 0.11266 0.05520 0.21415 1.17421 0.81439 0.73199 0.72027 0.87263 0.86650 0.96020 0.15820 0.14743 0.20748 1.17427 0.81409 0.74499 0.52205 0.92400 0.92786 0.80737 0.13662 0.07733 0.25862 1.17435 0.81409 0.74948 0.53680 0.91243 0.94276 0.77617 -0.02127 0.16521 0.25290 1.17439 0.81409 0.75562 0.53580 0.93999 0.92085 0.75474 0.09197 -0.00590 0.23789 1.17436 0.81395 0.75441 0.55314 0.92233 0.95167 0.75000 0.07363 0.18499 0.21243 1.17436 0.81395 0.75457 0.55407 0.92014 0.95716 0.74629 0.09369 0.15710 0.21116 1.17439 0.81409 0.75710 0.52543 0.91957 0.94210 0.75593 0.02497 0.08955 0.22890 1.17440 0.81409 0.75706 0.52833 0.94150 0.92087 0.75455 0.16234 -0.05308 0.22945 0.51856 0.22569 0.50974 0.20384 0.50647 0.19457 0.51009 0.24823 0.50961 0.24650 0.50974 0.24805 0.52035 0.24514 0.51897 0.25063 0.51864 0.25317 0.51264 0.20642 0.51152 0.20271 0.51775 0.24199 0.51776 0.24133</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.1811 -0.7574 -2.0400</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8542</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-106.6459 -128.5773 -143.5164</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-20.6558 3.1023 -0.4905</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">19.6006 -2.3308 -17.2698 -20.6558 3.1023 -0.4905</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">17.1541 10.4961 -8.6233 45.0740 19.6446 -38.8374 -10.1062 -8.3999 -20.0230 2.2423</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6777.7021 -2562.4002 -238.6013 -238.5731 65.6963 -102.2971 19.0013 -35.4500 18.3704 -1623.9959 -1470.7525 -536.9955 6.1799 26.6037 3.6947</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="-0.547053"
                                 y3="2.208506"
                                 z3="-0.051474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.048509"
                                 y3="-2.697252"
                                 z3="-0.103146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.203857"
                                 y3="-1.329586"
                                 z3="-0.009912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.158456"
                                 y3="-0.211131"
                                 z3="-0.034231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.822682"
                                 y3="-1.502858"
                                 z3="-0.026215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.277276"
                                 y3="-0.204389"
                                 z3="-0.054622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.241546"
                                 y3="0.785422"
                                 z3="-0.018219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.485125"
                                 y3="0.05061"
                                 z3="-0.002518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.970625"
                                 y3="-1.46523"
                                 z3="-0.066425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.134143"
                                 y3="-2.733858"
                                 z3="-0.034848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.083196"
                                 y3="1.053398"
                                 z3="-0.062687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.264026"
                                 y3="-2.698722"
                                 z3="-0.055861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.579392"
                                 y3="0.955293"
                                 z3="-0.085814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.459004"
                                 y3="-1.565215"
                                 z3="-0.090566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.24566"
                                 y3="-0.299546"
                                 z3="-0.100046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.312829"
                                 y3="2.205659"
                                 z3="-0.015914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.17569"
                                 y3="-2.422611"
                                 z3="0.002039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.746185"
                                 y3="0.680008"
                                 z3="0.016494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.570894"
                                 y3="2.840893"
                                 z3="0.001224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.776356"
                                 y3="2.090009"
                                 z3="0.017639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.341629"
                                 y3="2.150413"
                                 z3="-0.094053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.66074"
                                 y3="-0.351661"
                                 z3="-0.12281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.749483"
                                 y3="2.094811"
                                 z3="-0.116491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.411865"
                                 y3="0.840282"
                                 z3="-0.131065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.672902"
                                 y3="-3.686115"
                                 z3="-0.024197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.858121"
                                 y3="-3.617275"
                                 z3="-0.064789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.389174"
                                 y3="2.782405"
                                 z3="-0.027093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.194155"
                                 y3="-2.010932"
                                 z3="-0.048286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.089287"
                                 y3="-3.023111"
                                 z3="0.926639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.030268"
                                 y3="-3.087622"
                                 z3="-0.868919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.678394"
                                 y3="0.106196"
                                 z3="0.031671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.61776"
                                 y3="3.935034"
                                 z3="0.002497">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="5.74173"
                                 y3="2.608368"
                                 z3="0.032044">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.805855"
                                 y3="3.104322"
                                 z3="-0.082687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.140316"
                                 y3="-1.335377"
                                 z3="-0.133548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.333489"
                                 y3="3.02144"
                                 z3="-0.122699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.506293"
                                 y3="0.799425"
                                 z3="-0.148615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                        </bondArray>
                        <formula concise="C21H13NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.2301999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H13NO2/c1-22-16-9-5-4-8-14(16)18-17(22)11-10-15-19(18)21(24)13-7-3-2-6-12(13)20(15)23/h2-11H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,24,23,19,20,22,21,16,18,12,10,15,13,7,9,8,5,4,6,14,11,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:37O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s3s7;s6;s5;s1s6;s9s10;s11;s2s9;s13s14;s7;s3;s8;s16;s18s19;s13;s15;s21;s22s23;s10;s12;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 5.506943 0.000000 5.156466 6.400882 0.000000 2.960355 4.887137 2.331351 0.000000 4.403465 5.016074 1.392097 1.452521 0.000000 2.427931 3.727795 3.658737 1.435893 2.469140 0.000000 3.130903 6.334108 2.323655 1.471890 2.326314 2.706569 0.000000 4.573551 7.088670 1.408583 2.341560 2.275421 3.771393 1.444536 0.000000 3.698104 2.415953 4.177068 2.471192 2.793850 1.438956 3.922474 4.706970 0.000000 5.220504 4.183370 2.501264 2.522845 1.410504 2.896673 3.689438 3.644369 2.457736 0.000000 1.273518 4.234557 4.905122 2.573878 3.870388 1.493854 3.335821 4.677474 2.521146 4.388699 0.000000 4.915384 2.784885 3.728654 2.865664 2.405269 2.494369 4.291686 4.649495 1.421582 1.398768 3.840506 0.000000 2.387913 3.682588 6.218714 3.915957 5.042253 2.577901 4.824404 6.132191 2.906448 5.234766 1.499588 4.325927 0.000000 4.230609 1.276395 5.668335 3.862995 4.282623 2.571590 5.256034 6.160463 1.491928 3.778827 2.958168 2.470621 2.523386 0.000000 3.684449 2.405799 6.531874 4.405495 5.209751 2.970256 5.594040 6.740593 2.556508 5.011267 2.551099 3.827288 1.420823 1.490247 0.000000 2.860104 7.265680 3.645810 2.678393 3.740782 3.538146 1.422027 2.453303 4.925348 5.078237 3.586486 5.540283 5.049964 6.082389 6.097535 0.000000 6.614711 7.230184 1.462636 3.741077 2.526538 4.975202 3.746038 2.567824 5.235058 3.057654 6.304182 4.448671 7.553085 6.690506 7.719732 4.989134 0.000000 5.509926 8.495731 2.533365 3.697093 3.648780 5.101213 2.507096 1.409530 6.106622 4.970308 5.841863 6.043448 7.331462 7.547664 8.052496 2.872261 3.154666 0.000000 4.166555 8.631248 4.186614 3.890497 4.682432 4.907675 2.447959 2.791603 6.258808 6.084152 4.985958 6.737744 6.433435 7.468727 7.505866 1.409448 5.298136 2.459871 0.000000 5.325176 9.173929 3.763926 4.288022 4.651323 5.550557 2.851051 2.413883 6.758297 6.044681 5.951081 6.952898 7.443475 8.106960 8.371175 2.466468 4.552447 1.410324 1.420294 0.000000 2.795505 4.856528 7.413560 5.082444 6.326223 3.864829 5.748112 7.142977 4.323806 6.625115 2.510965 5.743449 1.417528 3.819023 2.451846 5.655268 8.799538 8.221134 6.947577 8.118978 0.000000 4.845820 2.846308 7.925968 5.821567 6.585541 4.386467 6.996103 8.156679 3.854888 6.266041 3.844038 4.984403 2.457948 2.514238 1.416222 7.428458 9.076724 9.464353 8.829926 9.748859 2.828650 0.000000 4.204471 5.085013 8.659877 6.342545 7.492978 5.028994 7.113272 8.485312 5.191933 7.611817 3.811705 6.565132 2.451272 4.317726 2.827490 7.063898 10.003993 9.601409 8.354590 9.526785 1.409130 2.448089 0.000000 5.054184 4.254453 8.885588 6.654620 7.605259 5.240342 7.654440 8.932891 5.004415 7.458817 4.334451 6.247435 2.835168 3.808864 2.447982 7.845280 10.128445 10.160385 9.203799 10.265660 2.450243 1.408895 1.418734 0.000000 6.298849 4.824501 2.810205 3.512872 2.188389 3.990807 4.507553 4.153039 3.452876 1.094151 5.482749 2.174314 6.295115 4.644919 5.972173 5.926430 2.803761 5.339452 6.797415 6.557193 7.695159 7.158445 8.641450 8.407949 0.000000 5.834095 2.376071 4.662210 3.958451 3.414521 3.461976 5.384594 5.685160 2.154984 2.179550 4.676094 1.093970 4.885857 2.602776 4.087653 6.630526 5.174065 7.062683 7.831250 8.020425 6.279721 5.012735 6.911823 6.372659 2.532285 0.000000 2.019636 7.051629 4.494646 3.002423 4.307135 3.420344 2.171304 3.443301 4.859281 5.522162 3.017175 5.725090 4.369360 5.806402 5.566456 1.088990 5.904043 3.961249 2.182688 3.457516 4.773300 6.814176 6.177693 7.073668 6.474740 6.782895 0.000000 7.124965 8.271370 2.104041 4.418862 3.409612 5.761961 4.066743 2.678214 6.188912 4.123894 6.985375 5.501350 8.320333 7.666243 8.611736 5.107125 1.099674 2.728742 5.116408 4.122695 9.496236 9.993882 10.758146 10.982892 3.899492 6.261841 6.120001 0.000000 7.058482 7.219057 2.128178 4.173760 2.890778 5.289135 4.337260 3.267430 5.386639 3.121058 6.659675 4.474581 7.830967 6.785299 7.891346 5.602164 1.105871 3.869491 5.959166 5.238543 9.111843 9.208744 10.266699 10.310986 2.680034 5.080631 6.473348 1.787657 0.000000 7.047627 7.130770 2.124038 4.149483 2.845183 5.247004 4.350137 3.300959 5.318373 3.034529 6.629146 4.387855 7.787556 6.710753 7.829666 5.629924 1.105421 3.935928 6.009614 5.305704 9.076470 9.141979 10.222905 10.253133 2.574669 4.982320 6.491631 1.785310 1.797686 0.000000 6.571363 9.167134 2.861212 4.531543 4.178387 5.964388 3.503678 2.194240 6.832896 5.359156 6.828265 6.571726 8.302157 8.308177 8.934244 3.966994 2.941745 1.094763 3.452687 2.179308 9.249619 10.350420 10.616834 11.115719 5.516222 7.523269 5.055983 2.173272 3.621987 3.705112 0.000000 4.508822 9.404123 5.280880 4.820810 5.726587 5.684135 3.437215 3.886691 7.086669 7.116451 5.514260 7.686246 6.876871 8.196856 8.065279 2.166546 6.382079 3.445103 1.095145 2.178690 7.185213 9.323359 8.568042 9.546175 7.865436 8.779261 2.509188 6.151594 7.035066 7.088528 4.348225 0.000000 6.302036 10.268213 4.685087 5.381484 5.680186 6.644362 3.946764 3.411098 7.852364 7.055049 7.000466 8.015113 8.484552 9.202492 9.447042 3.452801 5.269168 2.170236 2.183471 1.095833 9.095770 10.816522 10.504826 11.294043 7.495267 9.073370 4.356436 4.652335 5.936701 6.015408 2.502973 2.504429 0.000000 2.430154 5.806682 7.468699 5.168204 6.530899 4.164380 5.554971 6.993426 4.924341 7.043452 2.678477 6.335371 2.160930 4.682407 3.432208 5.197401 8.904837 7.932240 6.382739 7.650413 1.094132 3.922503 2.190422 3.452464 8.134661 6.998132 4.207729 9.495639 9.279394 9.256938 8.999128 6.477667 8.562730 0.000000 5.802061 2.496254 8.345091 6.399088 6.965839 4.993448 7.681339 8.737068 4.172252 6.429178 4.708661 5.063887 3.436244 2.691488 2.159580 8.252402 9.380215 10.090945 9.661500 10.492688 3.922699 1.094443 3.452423 2.192541 7.208181 4.852729 7.720214 10.356878 9.442352 9.365401 10.915581 10.222506 11.575814 5.016295 0.000000 4.855503 6.158324 9.582820 7.252772 8.466957 5.997991 7.898851 9.306354 6.258431 8.658028 4.684206 7.643571 3.443163 5.413049 3.922817 7.690454 10.957999 10.348986 8.907076 10.153631 2.174170 3.439535 1.095328 2.182582 9.700027 8.006548 6.727591 11.668830 11.243950 11.205241 11.392281 8.998622 11.084000 2.529310 4.361111 0.000000 6.124336 4.917833 9.941777 7.731926 8.642182 6.310081 8.748822 10.020504 5.981557 8.418627 5.429720 7.156223 3.930494 4.687797 3.441195 8.931518 11.158359 11.254322 10.282983 11.357438 3.441401 2.175254 2.182988 1.095331 9.329243 7.170502 8.141583 12.033646 11.315223 11.253759 12.205723 10.599591 12.382204 4.360062 2.534462 2.512666 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4969049 0.1619335 0.1222288</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= 256 256 257 257 257 MxSgAt= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 14535 NPrTT= 76009 LenC2= 12488 LenP2D= 40187.</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= 266 RedAO= T EigKep= 1.30D-04 NBF= 266</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266</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= 256 256 256 256 256 MxSgAt= 37 MxSgA2= 37.</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">-1011.60079876670</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.70901529124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.108216524543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.82593416429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.116918873043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.18721549070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.638718673588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.89332786728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.706112376578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.94390468835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050576821071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.94599677482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002092086469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.94614490061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000148125795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.94618010834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035207727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.94618264014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002531801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.94598850310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000194137036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.94598870557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000202466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.94598881402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000108449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.94598931148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000497464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.94598933250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.94598933335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.94598933358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.94598933363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.94598933366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</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">-1011.94598933</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.007989943389e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.085678857141e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.201003189513e+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">Keep J ints in memory in canonical form, NReq=640284348.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      234084 IEndB=      234084 NGot=   939524096 MDV=   308756697</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   308756697 LenY=   308685500</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  35511 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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">1.25152531e+00 -2.97972763e-01 -8.02616696e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">8 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031302238 0.068511065 0.026950987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040366402 -0.069727506 0.011168585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000581384 0.000889475 0.000259538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023344761 -0.005797988 -0.000204963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011214374 0.014390054 -0.000627429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012771091 0.011081918 0.000187421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001598228 -0.010667788 0.000047436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009394826 -0.010082456 0.000315295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009991310 -0.005429090 0.000218449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006954152 -0.003312340 -0.000191464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031855706 -0.064844250 -0.025603182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005856468 -0.012054180 0.000758452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009311681 -0.000433466 0.001343424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033949984 0.062244640 -0.010780567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004522285 -0.008708336 0.000739712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011068254 0.014432330 0.000449406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001193264 -0.000674292 0.000085468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000392311 -0.010907983 -0.000499241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001987533 0.009404522 -0.000585737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008921490 0.009466375 -0.000415500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000919608 0.012096609 0.000646422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010071693 -0.007250811 -0.000583829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000034946 0.013015868 -0.001008321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010874744 -0.006925917 -0.001775248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002430164 -0.005114218 -0.000676926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000848385 0.002242268 -0.000011455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004177153 -0.002388444 0.000939729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003533864 0.001055792 0.000367862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000051735 -0.000160772 0.000144064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000079520 0.000013345 -0.000114383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006608173 -0.002455459 -0.000821970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000041235 0.004387441 0.000235310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003667766 0.001660014 -0.000131063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001456491 0.000081321 0.000558707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001068293 -0.001113959 0.000463919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001862118 0.002944756 -0.000889844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003453209 0.000131463 -0.000959063</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.069727506</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015780923</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">-1011.96328004844</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.96336463814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084589698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.96336211564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002522498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.96336525521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003139572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.96332074960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000044505610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.96332089904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000149432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.96332098428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000085248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.96332132489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000340611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.96332141216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000087265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.96332141402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.96332141428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.96332141434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.96332141436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-1011.96332141</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">1.006967776124e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.043550715720e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.180584160952e+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">Keep J ints in memory in canonical form, NReq=640284348.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      234084 IEndB=      234084 NGot=   939524096 MDV=   308756697</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   308756697 LenY=   308685500</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  35511 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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="266">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="266">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="266">-18.757459 -18.751798 -14.063719 -9.996538 -9.988996 -9.961940 -9.955957 -9.954099 -9.939417 -9.935829 -9.930592 -9.929249 -9.926948 -9.926504 -9.924437 -9.924098 -9.920733 -9.919180 -9.919009 -9.918377 -9.914959 -9.913300 -9.901116 -9.899663 -0.952749 -0.944561 -0.925200 -0.801916 -0.791332 -0.779223 -0.736894 -0.726765 -0.696130 -0.694719 -0.688067 -0.668682 -0.648661 -0.615827 -0.597315 -0.581173 -0.563470 -0.544445 -0.534818 -0.511011 -0.502254 -0.487092 -0.477302 -0.460210 -0.442942 -0.436236 -0.429709 -0.425814 -0.425358 -0.402528 -0.396196 -0.394139 -0.393646 -0.390922 -0.382619 -0.372710 -0.370949 -0.368029 -0.362660 -0.353994 -0.351310 -0.333215 -0.332619 -0.325812 -0.317839 -0.315703 -0.309219 -0.301132 -0.286097 -0.263343 -0.245570 -0.240033 -0.238935 -0.212392 -0.209155 -0.205408 -0.193414 -0.133002 -0.088970 -0.062288 -0.047977 -0.025146 -0.017016 0.011035 0.018475 0.061219 0.075273 0.086115 0.090941 0.096721 0.100942 0.110859 0.113412 0.123177 0.127295 0.130647 0.141976 0.143526 0.150821 0.153210 0.156097 0.161367 0.173337 0.175379 0.186091 0.192958 0.195437 0.199066 0.202712 0.206037 0.211879 0.216054 0.224032 0.229015 0.241763 0.244291 0.245628 0.262742 0.266127 0.272160 0.272800 0.276144 0.278293 0.280828 0.293925 0.294130 0.303801 0.304358 0.309781 0.316841 0.321201 0.325725 0.333042 0.341409 0.342853 0.348213 0.353532 0.355980 0.357193 0.361453 0.362622 0.364757 0.368195 0.371171 0.375293 0.376072 0.384029 0.395243 0.396221 0.399205 0.404406 0.406697 0.418525 0.424217 0.429737 0.439265 0.450696 0.451516 0.453174 0.464672 0.481140 0.485796 0.486244 0.494340 0.499829 0.507346 0.521849 0.525969 0.529588 0.541899 0.546560 0.566992 0.586529 0.586786 0.598660 0.610122 0.611132 0.620156 0.624609 0.632674 0.637286 0.650040 0.664970 0.674487 0.675800 0.699102 0.716614 0.725127 0.769017 0.773923 0.787666 0.807254 0.812136 0.842053 0.844826 0.853042 0.887640 0.901538 0.914528 0.917243 0.940400 0.943806 0.950357 0.961396 0.983563 0.990756 0.996218 1.011707 1.012547 1.025397 1.042411 1.044181 1.060776 1.073410 1.080277 1.104151 1.123863 1.136008 1.140803 1.154686 1.163849 1.181092 1.204323 1.209447 1.239771 1.252028 1.261584 1.278061 1.292431 1.309136 1.314175 1.416869 1.436804 1.463077 1.507566 1.536435 1.683431 1.765249 22.233877 22.419301 22.456525 22.504605 22.527422 22.560107 22.567940 22.579082 22.591984 22.606388 22.620083 22.657207 22.681037 22.685233 22.706465 22.719883 22.741199 22.762961 22.783031 22.789657 22.810051 31.535500 41.544338 41.576783</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="266">29.116446 29.117154 22.044786 15.954128 15.953915 15.952742 15.957136 15.953273 15.952938 15.953114 15.951772 15.951588 15.952169 15.953563 15.955349 15.955737 15.953090 15.953655 15.953924 15.953385 15.954489 15.956121 15.955351 15.953968 2.592983 2.593331 1.821548 1.588940 1.530981 1.535477 1.562431 1.577776 1.690873 1.666229 1.643085 1.693674 1.649868 1.780718 1.549978 1.536409 1.572099 1.501089 1.505212 1.441213 1.613808 1.248706 1.387200 1.532910 1.513632 1.042988 1.476457 1.411233 1.403812 1.294269 1.407658 1.075106 1.503244 1.260985 1.379572 1.503181 2.040120 1.043430 1.657087 1.727136 1.527910 1.016921 1.498074 1.544429 1.527602 1.183837 1.661618 1.534713 1.368892 1.178783 1.532835 1.239084 1.246127 2.383500 1.310517 2.384274 1.478539 1.863093 1.546046 1.454834 1.512840 1.536633 1.609551 1.803486 1.822498 1.315883 1.395171 1.767380 1.298094 1.233250 1.282062 1.386138 1.844949 1.148147 1.407860 1.156279 1.532225 1.210245 1.750901 1.523308 1.378556 1.511090 1.622123 1.215430 1.460860 1.757725 1.106805 1.801627 1.333239 1.364178 1.511846 1.563714 1.688619 1.396681 1.222350 1.324566 1.247776 1.673554 1.763992 1.291463 1.899989 2.134366 1.318059 1.783387 1.430015 1.610867 1.485205 1.541394 2.117658 1.888359 2.308338 1.327649 1.667547 1.786305 2.108059 1.394312 1.936027 2.056243 1.461902 1.850238 1.444657 1.466123 2.306805 1.745585 1.608177 1.624337 1.768204 1.561560 1.984721 1.962060 1.458929 2.098448 2.182607 2.171721 1.496904 2.093915 1.595589 2.270063 1.539989 2.378777 2.296273 2.173955 1.633610 2.490419 1.527535 3.092984 2.461569 2.421599 1.992178 1.570291 1.851711 2.588346 2.315617 1.616689 2.707312 2.820063 1.770218 2.176204 2.486923 2.873721 2.716446 2.516824 2.237643 2.607258 2.867154 2.501705 2.771174 2.724342 2.393643 2.526789 2.632989 2.361581 2.576641 2.304633 2.529747 2.794146 2.720745 2.718053 2.886345 2.713397 2.837209 2.782055 2.737570 2.920448 2.790697 2.789645 2.787319 2.778780 2.757325 2.815334 2.852326 2.535327 2.680948 2.670203 2.826852 2.841927 2.669387 2.993023 3.010728 2.726500 2.928306 2.662106 3.001662 2.971178 3.057554 2.876665 2.743672 3.045387 3.147033 2.963709 2.788970 2.933616 3.033197 2.980689 3.215104 3.967428 5.041939 5.161418 57.415435 57.407204 57.408841 57.413197 57.393513 57.409231 57.402701 57.405771 57.407225 57.414994 57.409348 57.404137 57.403001 57.401904 57.393812 57.398090 57.395677 57.395964 57.384139 57.384402 57.381619 80.071484 105.845294 105.840626</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.006967776124D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5212.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Mar  9 02:30:07 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.177092 -0.162681 -0.229012 0.099249 0.196082 0.204472 0.160884 0.208382 0.206029 -0.382533 -0.180661 -0.416010 0.282381 -0.246650 0.238857 -0.313739 -0.653299 -0.387212 -0.302930 -0.219447 -0.390902 -0.382503 -0.232036 -0.229522 0.255750 0.286421 0.298961 0.241679 0.243889 0.242215 0.234507 0.230404 0.228195 0.280942 0.285765 0.240255 0.240910</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-9.96194 -9.95596 -9.95410 -9.93942 -9.93583 -9.93059 -9.92925 -9.92695 -9.92650 -9.92444 -9.92410 -9.92073 -9.91918 -9.91901 -9.91838 -9.91496 -9.91330 -9.90112 -9.89966 -0.95275 -0.94456 -0.92520 -0.80192 -0.79133 -0.77922 -0.73689 -0.72677 -0.69613 -0.69472 -0.68807 -0.66868 -0.64866 -0.61583 -0.59731 -0.58117 -0.56347 -0.54444 -0.53482 -0.51101 -0.50225 -0.48709 -0.47730 -0.46021 -0.44294 -0.43624 -0.42971 -0.42581 -0.42536 -0.40253 -0.39620 -0.39414 -0.39365 -0.39092 -0.38262 -0.37271 -0.37095 -0.36803 -0.36266 -0.35399 -0.35131 -0.33321 -0.33262 -0.32581 -0.31784 -0.31570 -0.30922 -0.30113 -0.28610 -0.26334 -0.24557 -0.24003 -0.23894 -0.21239 -0.20915 -0.20541 -0.19341</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="185">-0.13300 -0.08897 -0.06229 -0.04798 -0.02515 -0.01702 0.01104 0.01848 0.06122 0.07527 0.08612 0.09094 0.09672 0.10094 0.11086 0.11341 0.12318 0.12730 0.13065 0.14198 0.14353 0.15082 0.15321 0.15610 0.16137 0.17334 0.17538 0.18609 0.19296 0.19544 0.19907 0.20271 0.20604 0.21188 0.21605 0.22403 0.22902 0.24176 0.24429 0.24563 0.26274 0.26613 0.27216 0.27280 0.27614 0.27829 0.28083 0.29393 0.29413 0.30380 0.30436 0.30978 0.31684 0.32120 0.32573 0.33304 0.34141 0.34285 0.34821 0.35353 0.35598 0.35719 0.36145 0.36262 0.36476 0.36819 0.37117 0.37529 0.37607 0.38403 0.39524 0.39622 0.39920 0.40441 0.40670 0.41852 0.42422 0.42974 0.43926 0.45070 0.45152 0.45317 0.46467 0.48114 0.48580 0.48624 0.49434 0.49983 0.50735 0.52185 0.52597 0.52959 0.54190 0.54656 0.56699 0.58653 0.58679 0.59866 0.61012 0.61113 0.62016 0.62461 0.63267 0.63729 0.65004 0.66497 0.67449 0.67580 0.69910 0.71661 0.72513 0.76902 0.77392 0.78767 0.80725 0.81214 0.84205 0.84483 0.85304 0.88764 0.90154 0.91453 0.91724 0.94040 0.94381 0.95036 0.96140 0.98356 0.99076 0.99622 1.01171 1.01255 1.02540 1.04241 1.04418 1.06078 1.07341 1.08028 1.10415 1.12386 1.13601 1.14080 1.15469 1.16385 1.18109 1.20432 1.20945 1.23977 1.25203 1.26158 1.27806 1.29243 1.30914 1.31418 1.41687 1.43680 1.46308 1.50757 1.53643 1.68343 1.76525 22.23388 22.41930 22.45653 22.50461 22.52742 22.56011 22.56794 22.57908 22.59198 22.60639 22.62008 22.65721 22.68104 22.68523 22.70647 22.71988 22.74120 22.76296 22.78303 22.78966 22.81005 31.53550 41.54434 41.57678</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="266">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</array>
                        <array dataType="xsd:string"
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                           <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">18  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">19  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">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>
                        </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="266">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="266">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="266">1.13251 0.85916 0.97096 0.87913 1.30398 1.10365 0.96449 0.40887 0.24650 0.36379 1.13254 0.85915 0.97526 0.86826 1.28156 1.11367 0.96670 0.38449 0.26409 0.35843 1.15910 0.83107 0.81729 0.71855 0.96973 0.97029 1.16534 0.09437 0.08031 0.41762 1.17431 0.81372 0.74481 0.50136 0.92014 0.89055 0.79686 -0.13832 -0.03025 0.21890 1.17434 0.81381 0.76166 0.34880 0.82381 0.95984 0.80600 0.01129 -0.09148 0.20662 1.17434 0.81365 0.74545 0.52904 0.90942 0.90692 0.78418 -0.14489 -0.18011 0.22478 1.17430 0.81379 0.74597 0.46927 0.87204 0.93105 0.81679 -0.12957 -0.07760 0.22569 1.17436 0.81381 0.76183 0.34250 0.96358 0.80670 0.81386 -0.09523 -0.00450 0.21190 1.17431 0.81372 0.74462 0.52006 0.90367 0.91731 0.79360 -0.13710 -0.20417 0.23988 1.17430 0.81403 0.74538 0.56244 0.93424 0.92666 0.77988 0.06720 0.11658 0.25686 1.17456 0.81357 0.78334 0.40854 0.92405 0.87555 0.68599 0.18729 0.14145 0.18696 1.17437 0.81393 0.75236 0.59836 0.93144 0.95109 0.73131 0.09741 0.15923 0.21510 1.17434 0.81370 0.75106 0.49472 0.90538 0.92957 0.77432 -0.15018 -0.19634 0.22853 1.17455 0.81358 0.78136 0.41291 0.92449 0.87791 0.68849 0.30219 0.11671 0.19356 1.17434 0.81368 0.75232 0.49434 0.92800 0.91145 0.77176 -0.09881 -0.24978 0.22306 1.17440 0.81393 0.75701 0.57818 0.97025 0.91665 0.71951 0.10211 0.07749 0.22050 1.17421 0.81438 0.73244 0.72046 0.87961 0.86096 0.96267 0.16040 0.14080 0.20810 1.17430 0.81411 0.74389 0.53807 0.91703 0.92201 0.80220 0.12635 0.08000 0.26336 1.17438 0.81411 0.74914 0.54801 0.90637 0.93741 0.77021 -0.02910 0.15668 0.25997 1.17443 0.81411 0.75587 0.54934 0.93750 0.91265 0.74583 0.09299 -0.00508 0.24345 1.17439 0.81396 0.75523 0.56446 0.92892 0.95234 0.72800 0.06337 0.18987 0.21559 1.17439 0.81395 0.75551 0.56172 0.92085 0.96016 0.72875 0.08767 0.16071 0.21485 1.17443 0.81411 0.75670 0.54039 0.92580 0.93548 0.73839 0.02413 0.08205 0.24019 1.17443 0.81411 0.75686 0.54308 0.94782 0.91437 0.73682 0.15413 -0.05162 0.24011 0.51523 0.23122 0.50893 0.19531 0.50624 0.17362 0.51206 0.24556 0.50943 0.24572 0.50965 0.24671 0.51598 0.25519 0.51565 0.25693 0.51582 0.25837 0.51006 0.19895 0.50990 0.19849 0.51518 0.24677 0.51513 0.24626</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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.233046 -0.204135 -0.223665 0.107925 0.185298 0.237219 0.158282 0.211206 0.234094 -0.377577 -0.181297 -0.424594 0.274894 -0.285758 0.279627 -0.330034 -0.654023 -0.381334 -0.287170 -0.221088 -0.386133 -0.378558 -0.231662 -0.230110 0.253550 0.295751 0.320140 0.242379 0.244854 0.243638 0.228826 0.227425 0.225813 0.290989 0.291614 0.238057 0.238603</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.30953040e+00 -3.49568908e-01 1.85236223e-02</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">3.3285 -0.8885 0.0471</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4454</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-103.6233 -130.6883 -143.2226</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-22.0319 0.3488 -0.2785</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">22.2214 -4.8436 -17.3779 -22.0319 0.3488 -0.2785</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">6.7844 7.7653 21.9391 50.5423 25.4515 5.5128 -8.9834 -8.5197 7.5165 1.7221</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7017.8329 -2627.3633 -164.8531 -282.9379 -34.8951 -137.4758 -3.8951 -62.7762 -0.9362 -1687.8875 -1562.6861 -525.4057 -5.6982 -19.8644 1.9593</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">-1011.9633214</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.516E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.479E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">16.5210907,-3.6010789,-12.9200118,-16.3801642,0.2593363,-0.2070616</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H13N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.3095304 -0.3495689 0.0185236</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="-0.54705255"
                        y3="2.20850571"
                        z3="-0.05147426">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000006736 -0.000084240 0.000045748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000046364 0.000061834 0.000012804</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000019869 -0.000011322 -0.000016012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000051459 -0.000013445 0.000044684</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000051396 -0.000049070 -0.000071038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000025628 0.000056585 0.000117932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000000105 0.000073504 -0.000047685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000042550 0.000048141 0.000050160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000021343 0.000001889 -0.000017874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000049965 0.000003030 0.000009758</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000027966 -0.000043916 -0.000150299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000084899 0.000029280 -0.000020877</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000015146 0.000027832 0.000024635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000028311 0.000038787 0.000002411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000025202 -0.000038493 0.000006043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000041456 -0.000047980 0.000008844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000004811 -0.000010113 0.000023248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000040 0.000013206 0.000008588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000004223 -0.000039793 0.000003717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000048244 -0.000009288 -0.000014405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000055847 -0.000028219 -0.000007575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000009324 0.000061585 -0.000006019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000029184 -0.000038460 -0.000000838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000041269 -0.000000453 0.000002687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000016679 0.000025610 -0.000022507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000005121 -0.000004520 0.000011958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000020586 0.000004033 -0.000018210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000008464 0.000000717 -0.000017629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000011069 -0.000000410 0.000011326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000006539 0.000000058 0.000007822</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000036709 0.000015385 -0.000004604</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000003553 -0.000016456 0.000016091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000020783 -0.000005871 0.000006634</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000003519 -0.000006926 0.000002150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000004880 0.000005006 0.000001482</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000015986 -0.000012951 -0.000003832</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000018567 -0.000004552 0.000000681</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.0485095"
                        y3="-2.6972521"
                        z3="-0.10314625"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.2038572"
                        y3="-1.32958622"
                        z3="-0.0099122"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.15845609"
                        y3="-0.21113112"
                        z3="-0.03423119"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.82268197"
                        y3="-1.50285791"
                        z3="-0.02621532"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.27727627"
                        y3="-0.20438865"
                        z3="-0.05462215"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.24154609"
                        y3="0.78542221"
                        z3="-0.01821872"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.48512491"
                        y3="0.05060969"
                        z3="-0.00251781"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.97062536"
                        y3="-1.46523026"
                        z3="-0.06642491"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.1341429"
                        y3="-2.73385839"
                        z3="-0.03484812"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.08319603"
                        y3="1.05339812"
                        z3="-0.06268719"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.26402608"
                        y3="-2.69872168"
                        z3="-0.05586072"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.57939246"
                        y3="0.95529282"
                        z3="-0.08581423"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.45900375"
                        y3="-1.5652149"
                        z3="-0.09056561"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.24566016"
                        y3="-0.2995465"
                        z3="-0.10004561"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.31282899"
                        y3="2.20565926"
                        z3="-0.01591374"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.17569029"
                        y3="-2.42261094"
                        z3="0.00203916"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.74618459"
                        y3="0.68000769"
                        z3="0.01649432"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.57089439"
                        y3="2.84089264"
                        z3="0.00122383"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.77635594"
                        y3="2.09000862"
                        z3="0.01763924"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.34162907"
                        y3="2.15041346"
                        z3="-0.09405255"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.66074013"
                        y3="-0.35166132"
                        z3="-0.12281038"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.74948309"
                        y3="2.09481065"
                        z3="-0.11649121"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.41186497"
                        y3="0.84028162"
                        z3="-0.13106453"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.67290238"
                        y3="-3.68611466"
                        z3="-0.02419663"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.85812142"
                        y3="-3.61727523"
                        z3="-0.06478871"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.38917394"
                        y3="2.7824055"
                        z3="-0.02709334"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.19415467"
                        y3="-2.01093202"
                        z3="-0.04828613"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.08928738"
                        y3="-3.02311053"
                        z3="0.92663915"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.03026791"
                        y3="-3.08762236"
                        z3="-0.868919"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.6783942"
                        y3="0.10619588"
                        z3="0.03167084"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.61776019"
                        y3="3.93503378"
                        z3="0.00249739"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.74173022"
                        y3="2.60836759"
                        z3="0.03204357"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.80585458"
                        y3="3.10432162"
                        z3="-0.08268659"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.14031592"
                        y3="-1.33537686"
                        z3="-0.13354844"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.33348927"
                        y3="3.02143993"
                        z3="-0.12269854"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.50629261"
                        y3="0.79942487"
                        z3="-0.14861543"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.2301999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H13NO2/c1-22-16-9-5-4-8-14(16)18-17(22)11-10-15-19(18)21(24)13-7-3-2-6-12(13)20(15)23/h2-11H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,24,23,19,20,22,21,16,18,12,10,15,13,7,9,8,5,4,6,14,11,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:37O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s3s7;s6;s5;s1s6;s9s10;s11;s2s9;s13s14;s7;s3;s8;s16;s18s19;s13;s15;s21;s22s23;s10;s12;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000261068</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H13NO2)]</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="-0.54705"
                        y3="2.20851"
                        z3="-0.05147"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.04851"
                        y3="-2.69725"
                        z3="-0.10315"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.20386"
                        y3="-1.32959"
                        z3="-0.00991"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.15846"
                        y3="-0.21113"
                        z3="-0.03423"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.82268"
                        y3="-1.50286"
                        z3="-0.02622"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.27728"
                        y3="-0.20439"
                        z3="-0.05462"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.24155"
                        y3="0.78542"
                        z3="-0.01822"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.48513"
                        y3="0.05061"
                        z3="-0.00252"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.97063"
                        y3="-1.46523"
                        z3="-0.06643"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.13414"
                        y3="-2.73386"
                        z3="-0.03485"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.0832"
                        y3="1.0534"
                        z3="-0.06269"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.26403"
                        y3="-2.69872"
                        z3="-0.05586"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.57939"
                        y3="0.95529"
                        z3="-0.08581"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.4590"
                        y3="-1.56522"
                        z3="-0.09057"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.24566"
                        y3="-0.29955"
                        z3="-0.10005"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.31283"
                        y3="2.20566"
                        z3="-0.01591"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.17569"
                        y3="-2.42261"
                        z3="0.00204"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.74619"
                        y3="0.68001"
                        z3="0.01649"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.57089"
                        y3="2.84089"
                        z3="0.00122"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.77636"
                        y3="2.09001"
                        z3="0.01764"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.34163"
                        y3="2.15041"
                        z3="-0.09405"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.66074"
                        y3="-0.35166"
                        z3="-0.12281"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.74948"
                        y3="2.09481"
                        z3="-0.11649"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.41187"
                        y3="0.84028"
                        z3="-0.13107"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.6729"
                        y3="-3.68612"
                        z3="-0.0242"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.85812"
                        y3="-3.61728"
                        z3="-0.06479"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.38917"
                        y3="2.78241"
                        z3="-0.02709"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.19416"
                        y3="-2.01093"
                        z3="-0.04829"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.08929"
                        y3="-3.02311"
                        z3="0.92664"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.03027"
                        y3="-3.08762"
                        z3="-0.86892"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.67839"
                        y3="0.1062"
                        z3="0.03167"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.61776"
                        y3="3.93503"
                        z3="0.0025"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.74173"
                        y3="2.60837"
                        z3="0.03204"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.80586"
                        y3="3.10432"
                        z3="-0.08269"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.14032"
                        y3="-1.33538"
                        z3="-0.13355"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.33349"
                        y3="3.02144"
                        z3="-0.1227"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.50629"
                        y3="0.79943"
                        z3="-0.14862"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
               </bondArray>
               <formula concise="C21H13NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.2301999999998</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/C21H13NO2/c1-22-16-9-5-4-8-14(16)18-17(22)11-10-15-19(18)21(24)13-7-3-2-6-12(13)20(15)23/h2-11H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,24,23,19,20,22,21,16,18,12,10,15,13,7,9,8,5,4,6,14,11,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:37O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s3s7;s6;s5;s1s6;s9s10;s11;s2s9;s13s14;s7;s3;s8;s16;s18s19;s13;s15;s21;s22s23;s10;s12;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;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-31371.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=000261068-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000261068</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000159 0.000037 0.125315 0.019912</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">-6.415075e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1844.0354738821</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">266</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">628</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">266</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">81</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">81</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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="-0.547053"
                                 y3="2.208506"
                                 z3="-0.051474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.048509"
                                 y3="-2.697252"
                                 z3="-0.103146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.203857"
                                 y3="-1.329586"
                                 z3="-0.009912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.158456"
                                 y3="-0.211131"
                                 z3="-0.034231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.822682"
                                 y3="-1.502858"
                                 z3="-0.026215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.277276"
                                 y3="-0.204389"
                                 z3="-0.054622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.241546"
                                 y3="0.785422"
                                 z3="-0.018219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.485125"
                                 y3="0.05061"
                                 z3="-0.002518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.970625"
                                 y3="-1.46523"
                                 z3="-0.066425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.134143"
                                 y3="-2.733858"
                                 z3="-0.034848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.083196"
                                 y3="1.053398"
                                 z3="-0.062687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.264026"
                                 y3="-2.698722"
                                 z3="-0.055861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.579392"
                                 y3="0.955293"
                                 z3="-0.085814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.459004"
                                 y3="-1.565215"
                                 z3="-0.090566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.24566"
                                 y3="-0.299546"
                                 z3="-0.100046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.312829"
                                 y3="2.205659"
                                 z3="-0.015914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.17569"
                                 y3="-2.422611"
                                 z3="0.002039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.746185"
                                 y3="0.680008"
                                 z3="0.016494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.570894"
                                 y3="2.840893"
                                 z3="0.001224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.776356"
                                 y3="2.090009"
                                 z3="0.017639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.341629"
                                 y3="2.150413"
                                 z3="-0.094053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.66074"
                                 y3="-0.351661"
                                 z3="-0.12281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.749483"
                                 y3="2.094811"
                                 z3="-0.116491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.411865"
                                 y3="0.840282"
                                 z3="-0.131065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.672902"
                                 y3="-3.686115"
                                 z3="-0.024197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.858121"
                                 y3="-3.617275"
                                 z3="-0.064789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.389174"
                                 y3="2.782405"
                                 z3="-0.027093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.194155"
                                 y3="-2.010932"
                                 z3="-0.048286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.089287"
                                 y3="-3.023111"
                                 z3="0.926639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.030268"
                                 y3="-3.087622"
                                 z3="-0.868919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.678394"
                                 y3="0.106196"
                                 z3="0.031671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.61776"
                                 y3="3.935034"
                                 z3="0.002497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.74173"
                                 y3="2.608368"
                                 z3="0.032044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.805855"
                                 y3="3.104322"
                                 z3="-0.082687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.140316"
                                 y3="-1.335377"
                                 z3="-0.133548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.333489"
                                 y3="3.02144"
                                 z3="-0.122699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.506293"
                                 y3="0.799425"
                                 z3="-0.148615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                        </bondArray>
                        <formula concise="C21H13NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.2301999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H13NO2/c1-22-16-9-5-4-8-14(16)18-17(22)11-10-15-19(18)21(24)13-7-3-2-6-12(13)20(15)23/h2-11H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,24,23,19,20,22,21,16,18,12,10,15,13,7,9,8,5,4,6,14,11,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:37O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s3s7;s6;s5;s1s6;s9s10;s11;s2s9;s13s14;s7;s3;s8;s16;s18s19;s13;s15;s21;s22s23;s10;s12;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 5.506942 0.000000 5.156467 6.400881 0.000000 2.960355 4.887136 2.331351 0.000000 4.403465 5.016074 1.392097 1.452522 0.000000 2.427932 3.727795 3.658737 1.435893 2.469140 0.000000 3.130904 6.334107 2.323655 1.471889 2.326314 2.706569 0.000000 4.573551 7.088670 1.408583 2.341560 2.275421 3.771392 1.444536 0.000000 3.698104 2.415953 4.177068 2.471191 2.793850 1.438955 3.922474 4.706970 0.000000 5.220504 4.183370 2.501263 2.522844 1.410504 2.896672 3.689438 3.644369 2.457735 0.000000 1.273519 4.234556 4.905122 2.573878 3.870388 1.493854 3.335820 4.677474 2.521145 4.388699 0.000000 4.915385 2.784885 3.728654 2.865664 2.405269 2.494368 4.291686 4.649495 1.421582 1.398768 3.840507 0.000000 2.387912 3.682588 6.218714 3.915956 5.042253 2.577901 4.824403 6.132190 2.906448 5.234766 1.499587 4.325927 0.000000 4.230609 1.276394 5.668335 3.862995 4.282624 2.571590 5.256035 6.160464 1.491929 3.778827 2.958168 2.470622 2.523386 0.000000 3.684449 2.405800 6.531874 4.405495 5.209751 2.970256 5.594040 6.740593 2.556508 5.011267 2.551099 3.827289 1.420822 1.490247 0.000000 2.860104 7.265679 3.645809 2.678393 3.740782 3.538146 1.422027 2.453303 4.925347 5.078237 3.586486 5.540283 5.049963 6.082389 6.097535 0.000000 6.614712 7.230183 1.462637 3.741077 2.526537 4.975201 3.746038 2.567825 5.235057 3.057653 6.304182 4.448670 7.553085 6.690506 7.719732 4.989134 0.000000 5.509927 8.495731 2.533366 3.697094 3.648780 5.101213 2.507097 1.409530 6.106622 4.970308 5.841864 6.043448 7.331461 7.547664 8.052496 2.872261 3.154666 0.000000 4.166555 8.631248 4.186614 3.890497 4.682432 4.907675 2.447959 2.791603 6.258807 6.084152 4.985958 6.737745 6.433435 7.468727 7.505866 1.409448 5.298137 2.459871 0.000000 5.325176 9.173929 3.763926 4.288022 4.651323 5.550557 2.851052 2.413883 6.758297 6.044681 5.951081 6.952898 7.443474 8.106960 8.371175 2.466468 4.552448 1.410324 1.420294 0.000000 2.795504 4.856527 7.413559 5.082444 6.326223 3.864829 5.748112 7.142977 4.323806 6.625115 2.510965 5.743449 1.417528 3.819022 2.451845 5.655268 8.799538 8.221134 6.947576 8.118978 0.000000 4.845819 2.846309 7.925968 5.821567 6.585541 4.386467 6.996102 8.156679 3.854888 6.266041 3.844038 4.984403 2.457948 2.514238 1.416222 7.428457 9.076724 9.464353 8.829925 9.748859 2.828649 0.000000 4.204470 5.085013 8.659877 6.342545 7.492978 5.028994 7.113272 8.485312 5.191933 7.611817 3.811705 6.565132 2.451273 4.317726 2.827490 7.063898 10.003992 9.601409 8.354590 9.526784 1.409130 2.448089 0.000000 5.054183 4.254454 8.885588 6.654620 7.605259 5.240342 7.654439 8.932891 5.004416 7.458817 4.334451 6.247436 2.835168 3.808864 2.447982 7.845280 10.128445 10.160386 9.203798 10.265660 2.450243 1.408895 1.418734 0.000000 6.298849 4.824500 2.810206 3.512872 2.188390 3.990806 4.507553 4.153039 3.452875 1.094152 5.482749 2.174313 6.295115 4.644919 5.972173 5.926430 2.803761 5.339453 6.797415 6.557193 7.695158 7.158445 8.641450 8.407949 0.000000 5.834095 2.376071 4.662210 3.958451 3.414521 3.461976 5.384593 5.685160 2.154984 2.179550 4.676093 1.093969 4.885857 2.602776 4.087654 6.630526 5.174064 7.062683 7.831249 8.020425 6.279721 5.012735 6.911823 6.372660 2.532284 0.000000 2.019636 7.051628 4.494646 3.002422 4.307135 3.420344 2.171303 3.443301 4.859280 5.522161 3.017175 5.725090 4.369360 5.806402 5.566456 1.088990 5.904042 3.961249 2.182688 3.457516 4.773300 6.814176 6.177693 7.073668 6.474740 6.782895 0.000000 7.124966 8.271370 2.104042 4.418863 3.409612 5.761961 4.066743 2.678215 6.188912 4.123894 6.985375 5.501350 8.320332 7.666244 8.611736 5.107125 1.099674 2.728742 5.116408 4.122696 9.496236 9.993883 10.758146 10.982893 3.899492 6.261841 6.120001 0.000000 7.058482 7.219056 2.128178 4.173760 2.890778 5.289134 4.337260 3.267431 5.386639 3.121058 6.659675 4.474580 7.830967 6.785299 7.891346 5.602164 1.105871 3.869492 5.959167 5.238544 9.111843 9.208744 10.266699 10.310986 2.680034 5.080630 6.473348 1.787657 0.000000 7.047628 7.130770 2.124038 4.149483 2.845182 5.247004 4.350136 3.300959 5.318372 3.034529 6.629146 4.387855 7.787555 6.710753 7.829665 5.629923 1.105421 3.935928 6.009614 5.305704 9.076469 9.141979 10.222905 10.253133 2.574670 4.982319 6.491630 1.785310 1.797686 0.000000 6.571363 9.167133 2.861212 4.531543 4.178387 5.964387 3.503678 2.194240 6.832895 5.359156 6.828264 6.571726 8.302156 8.308177 8.934244 3.966993 2.941745 1.094762 3.452687 2.179308 9.249619 10.350420 10.616834 11.115719 5.516222 7.523269 5.055982 2.173272 3.621987 3.705112 0.000000 4.508822 9.404123 5.280880 4.820810 5.726587 5.684135 3.437215 3.886691 7.086669 7.116451 5.514260 7.686247 6.876871 8.196857 8.065278 2.166546 6.382079 3.445103 1.095145 2.178690 7.185213 9.323359 8.568041 9.546175 7.865437 8.779260 2.509188 6.151594 7.035066 7.088528 4.348225 0.000000 6.302036 10.268212 4.685087 5.381484 5.680186 6.644362 3.946764 3.411098 7.852363 7.055049 7.000466 8.015113 8.484552 9.202492 9.447041 3.452801 5.269168 2.170236 2.183471 1.095833 9.095770 10.816521 10.504825 11.294043 7.495268 9.073370 4.356435 4.652335 5.936701 6.015408 2.502973 2.504429 0.000000 2.430154 5.806682 7.468700 5.168205 6.530900 4.164381 5.554972 6.993426 4.924341 7.043452 2.678478 6.335372 2.160931 4.682408 3.432207 5.197401 8.904838 7.932241 6.382740 7.650413 1.094132 3.922503 2.190421 3.452464 8.134662 6.998132 4.207730 9.495639 9.279394 9.256938 8.999129 6.477667 8.562730 0.000000 5.802061 2.496254 8.345091 6.399088 6.965839 4.993448 7.681339 8.737068 4.172252 6.429178 4.708661 5.063887 3.436245 2.691488 2.159581 8.252402 9.380215 10.090946 9.661500 10.492688 3.922699 1.094443 3.452424 2.192541 7.208181 4.852729 7.720214 10.356879 9.442352 9.365401 10.915581 10.222506 11.575814 5.016296 0.000000 4.855502 6.158324 9.582819 7.252771 8.466957 5.997991 7.898851 9.306354 6.258431 8.658027 4.684206 7.643571 3.443163 5.413049 3.922817 7.690454 10.957999 10.348986 8.907075 10.153631 2.174170 3.439535 1.095328 2.182582 9.700026 8.006548 6.727591 11.668830 11.243950 11.205241 11.392280 8.998621 11.084000 2.529309 4.361111 0.000000 6.124336 4.917834 9.941777 7.731926 8.642182 6.310082 8.748822 10.020504 5.981558 8.418628 5.429721 7.156223 3.930495 4.687797 3.441195 8.931518 11.158359 11.254323 10.282983 11.357439 3.441401 2.175254 2.182988 1.095331 9.329243 7.170503 8.141583 12.033647 11.315223 11.253759 12.205723 10.599591 12.382204 4.360062 2.534462 2.512666 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H13NO2</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="0.620099"
                                 y3="-2.199044"
                                 z3="0.004697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.051358"
                                 y3="2.742143"
                                 z3="-0.003617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.181425"
                                 y3="1.284851"
                                 z3="-0.002011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.120041"
                                 y3="0.195869"
                                 z3="0.001238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.802787"
                                 y3="1.477928"
                                 z3="0.001729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.315785"
                                 y3="0.209739"
                                 z3="0.001395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.188832"
                                 y3="-0.816131"
                                 z3="0.00021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.442928"
                                 y3="-0.099245"
                                 z3="-0.000766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.991061"
                                 y3="1.480406"
                                 z3="0.001457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.131937"
                                 y3="2.718682"
                                 z3="0.004846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.13971"
                                 y3="-1.036353"
                                 z3="0.002936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.26675"
                                 y3="2.703624"
                                 z3="0.003799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.634522"
                                 y3="-0.916775"
                                 z3="0.001384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.478045"
                                 y3="1.601753"
                                 z3="-0.001218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.282843"
                                 y3="0.347506"
                                 z3="-0.00138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.239746"
                                 y3="-2.237245"
                                 z3="-0.000688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.168919"
                                 y3="2.363814"
                                 z3="-0.002295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.694966"
                                 y3="-0.746683"
                                 z3="-0.000777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.488679"
                                 y3="-2.890473"
                                 z3="-0.00254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.704907"
                                 y3="-2.156972"
                                 z3="-0.002231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.413876"
                                 y3="-2.100832"
                                 z3="0.002222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.69721"
                                 y3="0.419936"
                                 z3="-0.003801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.820964"
                                 y3="-2.02502"
                                 z3="0.000028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.465409"
                                 y3="-0.761104"
                                 z3="-0.003133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.684407"
                                 y3="3.6631"
                                 z3="0.009246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.847665"
                                 y3="3.630611"
                                 z3="0.004789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.307841"
                                 y3="-2.800674"
                                 z3="0.000472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.180546"
                                 y3="1.937669"
                                 z3="-0.067829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.10437"
                                 y3="2.963879"
                                 z3="0.924369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.020624"
                                 y3="3.032357"
                                 z3="-0.870059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.635438"
                                 y3="-0.186317"
                                 z3="0.001933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.519847"
                                 y3="-3.985174"
                                 z3="-0.003619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.662848"
                                 y3="-2.689137"
                                 z3="-0.002446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.891743"
                                 y3="-3.06234"
                                 z3="0.00445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.16272"
                                 y3="1.410441"
                                 z3="-0.00616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.41824"
                                 y3="-2.943172"
                                 z3="0.000758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.559277"
                                 y3="-0.704536"
                                 z3="-0.004949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                        </bondArray>
                        <formula concise="C21H13NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.2301999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H13NO2/c1-22-16-9-5-4-8-14(16)18-17(22)11-10-15-19(18)21(24)13-7-3-2-6-12(13)20(15)23/h2-11H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,24,23,19,20,22,21,16,18,12,10,15,13,7,9,8,5,4,6,14,11,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:37O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s3s7;s6;s5;s1s6;s9s10;s11;s2s9;s13s14;s7;s3;s8;s16;s18s19;s13;s15;s21;s22s23;s10;s12;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4969049 0.1619335 0.1222288</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= 14535 NPrTT= 76009 LenC2= 12488 LenP2D= 40187.</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= 266 RedAO= T EigKep= 1.30D-04 NBF= 266</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266</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= 256 256 256 256 256 MxSgAt= 37 MxSgA2= 37.</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">-1011.63192063189</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.72593054124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094009909346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.82353360557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097603064330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.26972192174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.553811683827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.92195241375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.652230492015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.95937122427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037418810520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.96255297291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003181748636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.96328212949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000729156579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.96331862440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036494910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.96334148846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022864064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.96332209338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000019395086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.96332203852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000054859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.96332255629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000517771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.96332276337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000207082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.96332282614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.96332283027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.96332283053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.96332283058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.96332283059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-1011.96332283</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.006967781811e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.043550780519e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.180584201996e+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">Keep J ints in memory in canonical form, NReq=640284784.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      234520 IEndB=      234520 NGot=   939524096 MDV=   308756261</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   308756261 LenY=   308685064</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  35511 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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= 939523456 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="9">Keep J ints in memory in canonical form, NReq=640061404.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 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= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</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="14">There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 1.77D+03 2.25D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 4.12D+02 4.56D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 1.84D+00 9.52D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 7.73D-04 2.19D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 2.07D-07 4.01D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 2.55D-11 4.99D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 6.97D-15 7.98D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 566 with 114 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 275.41 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">441.320 21.116 292.701 -0.197 0.105 92.201</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">898.802 124.418 756.149 -0.430 -0.021 144.675</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">PT4068.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Mar  9 02:47:18 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.233050 -0.204131 -0.223694 0.108007 0.185328 0.237166 0.158134 0.211277 0.234104 -0.377618 -0.181258 -0.424596 0.274911 -0.285774 0.279618 -0.329994 -0.654028 -0.381343 -0.287152 -0.221089 -0.386144 -0.378554 -0.231666 -0.230119 0.253558 0.295756 0.320140 0.242383 0.244856 0.243639 0.228831 0.227422 0.225814 0.290993 0.291610 0.238058 0.238605</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 O 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">-0.233050 -0.204131 -0.223694 0.108007 0.185328 0.237166 0.158134 0.211277 0.234104 -0.124060 -0.181258 -0.128841 0.274911 -0.285774 0.279618 -0.009854 0.076850 -0.152512 -0.059730 0.004725 -0.095151 -0.086943 0.006392 0.008486</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.31454742e+00 3.30730396e-01 3.08409143e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.41320340e+02 2.11157778e+01 2.92700769e+02 -1.96811681e-01 1.04514993e-01 9.22008853e+01</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">-47.1484 -5.1613 -3.2419 -0.0010 -0.0004 -0.0002 1.6851 30.2467 42.1310</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="105">-47.0625 30.2072 42.1176 88.8889 118.5238 125.8550 135.3979 145.6803 169.6519 232.0373 249.9556 251.2057 283.6544 301.1231 314.1628 351.4248 376.9486 403.8412 415.7714 442.0474 445.8569 469.2555 480.8622 510.7732 531.1622 554.5770 572.5245 589.0052 604.7036 634.4506 655.3179 673.2963 688.9096 710.5858 729.7353 741.1957 764.0247 768.1359 782.8173 806.2756 815.3618 843.2625 860.0600 864.2328 883.6966 929.2824 945.0882 959.2335 983.9007 991.8293 997.5635 1011.0183 1014.5716 1026.2238 1029.9644 1051.9947 1085.7695 1099.3117 1118.0960 1127.6556 1142.8761 1162.6064 1167.7133 1171.2187 1186.9771 1206.5804 1246.4522 1270.0516 1292.0683 1316.4961 1333.0471 1360.4468 1387.7337 1398.9935 1406.0453 1426.1046 1434.9860 1443.2951 1451.2592 1465.0416 1470.6363 1472.4335 1474.1165 1491.8374 1528.9107 1534.0482 1572.8956 1577.6311 1588.8393 1601.1916 1610.5158 1627.9391 2981.8911 3057.8876 3123.6970 3128.9759 3135.1865 3143.8797 3147.2641 3151.1453 3161.3680 3162.8557 3168.2249 3171.7347 3216.0050</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">1.0379 6.6975 5.7503 5.5748 4.4460 3.2475 5.5973 5.1011 6.3739 5.9968 5.1752 3.8942 5.6063 4.8073 5.7557 5.9947 9.8929 7.1990 3.3934 3.2023 4.8995 11.7457 7.1774 4.0163 6.3543 5.8003 4.0056 4.6734 6.2455 6.0263 6.7380 6.1186 3.9785 6.7105 2.3781 2.7976 1.7066 6.1815 3.8570 1.7180 6.2626 1.8092 4.6776 1.4280 1.9293 7.1831 2.3394 1.3602 5.6870 1.3792 1.4020 1.3090 1.3732 2.2601 2.3378 3.0378 2.6853 2.2537 1.3095 1.6015 2.3199 1.3907 1.2065 1.1462 2.0461 2.1239 1.8533 1.8360 3.5183 2.6329 2.8173 2.9120 4.0393 7.8203 6.9684 2.0097 3.5315 3.1521 2.9418 2.0397 2.6964 2.0971 1.2890 1.2459 8.1301 8.6436 6.8023 6.6693 7.3513 7.9426 6.9911 7.5364 1.0370 1.1020 1.0964 1.0859 1.0862 1.0917 1.0885 1.0903 1.0986 1.0945 1.0965 1.0998 1.0935</array>
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                        <array dataType="xsd:double" dictRef="cc:irintensity" size="105">0.0248 5.1233 0.9863 1.0080 0.0285 2.4775 0.9385 3.4274 0.8466 1.0385 0.3588 0.2225 0.3897 0.0249 0.5230 0.3219 17.9951 11.5573 0.1145 7.4680 0.0616 0.8523 0.8219 0.0645 9.4527 8.8642 3.3885 0.9765 6.9704 5.0680 1.7658 4.9940 8.9275 1.1251 71.7576 17.8082 81.3855 2.7475 0.9165 9.7651 25.2851 48.2499 6.7764 0.6844 4.8265 16.4949 1.0133 2.2857 42.7394 0.3251 5.5556 1.9625 0.0093 25.7824 4.3832 7.5559 1.7840 18.8368 0.7061 1.3968 12.4078 35.6477 8.0166 0.2877 19.3228 16.7070 7.1880 19.0694 544.2671 158.3917 53.7627 304.4933 9.4767 0.6798 0.7476 0.4939 16.6229 1.7701 64.5382 60.8757 24.2747 39.3732 21.4033 90.0566 125.7822 106.9018 5.7813 15.5548 40.0082 47.8917 0.5060 32.5454 72.6578 22.8520 7.5219 0.8737 4.3472 20.8495 7.4967 8.2557 38.5035 2.8609 14.5962 30.0351 28.1643</array>
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               <property>
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