<?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">000186557</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.72919"
                        y3="1.89064"
                        z3="-0.60441"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.1386"
                        y3="-0.4935"
                        z3="-1.69138"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.39873"
                        y3="0.76887"
                        z3="0.23323"/>
                  <atom elementType="C"
                        id="a4"
                        x3="4.23462"
                        y3="-0.44874"
                        z3="-0.26048"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.90309"
                        y3="0.50077"
                        z3="0.13729"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.37855"
                        y3="-0.80001"
                        z3="0.1666"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.76401"
                        y3="-1.74225"
                        z3="0.39938"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.27081"
                        y3="-2.01359"
                        z3="0.19046"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.02651"
                        y3="-0.98328"
                        z3="0.12821"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.88161"
                        y3="0.14923"
                        z3="0.04034"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.05941"
                        y3="1.61454"
                        z3="0.04232"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.79427"
                        y3="1.20857"
                        z3="1.63989"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.32928"
                        y3="1.46011"
                        z3="-0.00937"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.31755"
                        y3="-0.01721"
                        z3="-0.00579"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.64671"
                        y3="-2.29767"
                        z3="0.17496"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.88546"
                        y3="-1.31905"
                        z3="0.04125"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.16836"
                        y3="1.1205"
                        z3="-0.10007"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.22262"
                        y3="2.60219"
                        z3="-0.10922"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.99174"
                        y3="-2.45839"
                        z3="0.13513"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.56635"
                        y3="2.44276"
                        z3="-0.15113"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.28192"
                        y3="-1.4688"
                        z3="-0.00357"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.55922"
                        y3="0.93945"
                        z3="-0.14294"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.10555"
                        y3="-0.34606"
                        z3="-0.09443"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.32498"
                        y3="-0.27152"
                        z3="-0.11085"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.99209"
                        y3="-1.69661"
                        z3="1.48392"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.35327"
                        y3="-2.59434"
                        z3="0.0034"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.92666"
                        y3="-2.70985"
                        z3="0.98729"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.13049"
                        y3="-2.56677"
                        z3="-0.76557"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.5092"
                        y3="2.61156"
                        z3="-0.00231"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.87657"
                        y3="1.36243"
                        z3="1.72334"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.32672"
                        y3="2.17508"
                        z3="1.88013"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.47634"
                        y3="0.48704"
                        z3="2.39882"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.00457"
                        y3="-3.16859"
                        z3="0.24917"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.85064"
                        y3="1.59253"
                        z3="-1.54254"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.24534"
                        y3="-0.79363"
                        z3="-1.97141"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.76692"
                        y3="3.59207"
                        z3="-0.14892"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.44299"
                        y3="-3.44968"
                        z3="0.17312"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.23713"
                        y3="3.29819"
                        z3="-0.22501"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.72159"
                        y3="-2.46375"
                        z3="0.03259"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.21663"
                        y3="1.80421"
                        z3="-0.21469"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.18759"
                        y3="-0.47207"
                        z3="-0.12841"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
               </bondArray>
               <formula concise="C 21 H 18 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.22349999999983</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/C21H18O2/c1-21(23)17-11-14-6-5-12-3-2-4-13-7-8-16(20(14)19(12)13)15(17)9-10-18(21)22/h2-8,11,18,22-23H,9-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,23,22,21,20,18,19,15,8,7,11,17,16,13,6,9,5,4,14,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3/rA:41OOCCC3C3CCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s5;s4;s6s7;s6;s9;s5;s3;s10s11;s10;s9;s14;s14;s13;s15s16;s17s18;s16;s17;s21s22;s4;s7;s7;s8;s8;s11;s12;s12;s12;s15;s1;s2;s18;s19;s20;s21;s22;s23;/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-28543.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=000186557.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">000186557</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">3 34 4 35 4 5 12 7 24 6 11 8 9 8 25 26 27 28 10 15 13 14 13 29 30 31 32 18 16 17 19 33 19 21 20 22 20 36 37 38 23 39 23 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.4385 0.9918 1.4348 0.9831 1.5573 1.5225 1.5259 1.5264 1.1148 1.4029 1.4005 1.5065 1.4175 1.532 1.1092 1.1091 1.1127 1.1134 1.4218 1.4541 1.4234 1.4463 1.3982 1.0947 1.0964 1.1002 1.0944 1.4534 1.4211 1.4238 1.3552 1.09 1.4511 1.4052 1.4538 1.4032 1.3538 1.0905 1.0898 1.0896 1.3954 1.0884 1.3976 1.0886 1.0899</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="80">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">3 4 1 1 1 4 4 5 2 2 2 3 3 7 3 3 6 5 5 8 4 4 4 8 8 25 6 6 6 7 7 27 6 6 10 9 9 13 5 5 13 3 3 3 30 30 31 10 10 11 10 10 16 9 9 19 14 14 19 14 14 20 13 13 20 15 15 16 17 17 18 16 16 23 17 17 23 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">34 35 4 5 12 5 12 12 3 7 24 7 24 24 6 11 11 8 9 9 8 25 26 25 26 26 7 27 28 27 28 28 10 15 15 13 14 14 13 29 29 30 31 32 31 32 32 11 18 18 16 17 17 19 33 33 19 21 21 20 22 22 20 36 36 16 37 37 18 38 38 23 39 39 23 40 40 22 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="80">110.1531 110.7575 107.5669 109.0445 104.6275 111.6932 112.2363 111.3134 107.7367 112.5839 101.7871 111.1028 110.9876 112.2251 121.9563 117.1313 120.9021 121.7237 119.3374 118.9054 113.0564 108.9301 109.445 109.9404 109.4565 105.7507 115.8981 109.4039 108.1795 108.3385 109.1429 105.3688 119.6595 122.6003 117.7402 120.1566 120.4928 119.35 120.8638 118.6567 120.4759 111.4992 110.1374 111.962 106.2372 109.0576 107.7163 119.0673 119.182 121.7505 120.0755 120.2285 119.6959 121.9764 118.0057 120.0172 118.3773 119.5859 122.0369 118.7943 119.421 121.7847 121.3104 117.3202 121.3694 121.3373 121.185 117.4777 121.1344 117.4863 121.3793 120.1925 119.8569 119.9506 120.3348 119.873 119.7921 120.7697 119.6701 119.5602</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="130">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="130">34 34 34 35 35 35 1 1 1 5 5 5 12 12 12 1 1 4 4 12 12 1 1 1 4 4 4 5 5 5 2 2 2 3 3 3 24 24 24 3 3 11 11 3 3 6 6 5 5 5 9 9 9 5 5 8 8 4 4 4 25 25 25 26 26 26 6 6 15 15 6 6 10 10 9 9 14 14 9 9 13 13 5 5 29 29 10 10 11 11 10 10 17 17 10 10 16 16 9 9 33 33 14 14 21 21 14 14 19 19 14 14 22 22 14 14 20 20 13 13 36 36 16 16 39 39 17 17 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="130">1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="130">3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 6 6 6 6 11 11 11 11 8 8 8 8 8 8 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 15 15 15 15 13 13 13 13 14 14 14 14 13 13 13 13 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 20 20 20 20 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="130">4 5 12 3 7 24 2 7 24 2 7 24 2 7 24 6 11 6 11 6 11 30 31 32 30 31 32 30 31 32 8 25 26 8 25 26 8 25 26 8 9 8 9 13 29 13 29 7 27 28 7 27 28 10 15 10 15 6 27 28 6 27 28 6 27 28 13 14 13 14 19 33 19 33 11 18 11 18 16 17 16 17 10 18 10 18 20 36 20 36 19 21 19 21 20 22 20 22 16 37 16 37 15 37 15 37 23 39 23 39 18 38 18 38 23 40 23 40 17 38 17 38 22 41 22 41 21 41 21 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="130">38.0687 -83.2267 157.5976 -72.5766 50.2731 170.6229 -45.8079 -169.5615 64.8267 73.8151 -49.9384 -175.5502 -160.365 75.8815 -49.7303 143.952 -37.2001 25.2041 -155.9479 -101.1219 77.7261 -64.7203 52.9593 172.7841 51.6195 169.2992 -70.8761 177.6459 -64.6744 55.1504 -65.1403 172.3241 57.1474 55.8022 -66.7333 178.09 -179.279 58.1854 -56.9913 -4.6831 177.4445 176.5118 -1.3606 -178.0748 2.6117 0.786 -178.5274 9.1216 131.9305 -113.7753 -172.9971 -50.1883 64.106 0.947 -179.0652 -176.9857 3.0021 -35.0094 -158.3771 87.3796 86.9612 -36.4065 -150.6498 -157.2907 79.3416 -34.9017 0.0264 179.7336 -179.962 -0.2548 -179.8852 0.4195 0.1028 -179.5924 -0.6045 179.5408 179.6849 -0.1699 0.2166 -179.7065 179.9262 0.0032 0.2072 -179.9419 179.5081 -0.641 0.2254 -179.7789 -179.6254 0.3704 -0.0206 179.9684 179.9029 -0.1082 0.1155 -179.966 -179.8078 0.1106 0.0928 -179.8691 179.782 -0.1799 -0.1337 179.8296 179.8776 -0.1591 0.0346 -179.9739 -179.9769 0.0146 -0.0646 179.8901 -179.981 -0.0263 -0.0397 179.981 179.8762 -0.1031 -0.1063 179.9407 179.8981 -0.0549 0.0374 -179.9867 -179.9541 0.0217 -0.0348 179.9893 179.9446 -0.0313</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="130">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">246</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">246</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">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 15225 NPrTT= 78352 LenC2= 13465 LenP2D= 43593.</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= 1.33D-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 7 out of a maximum of 246</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="117">0.00363 0.00429 0.00663 0.00878 0.01084 0.01250 0.01506 0.01517 0.01623 0.01641 0.01668 0.01688 0.01710 0.01736 0.01803 0.01839 0.01925 0.01980 0.01993 0.02000 0.02019 0.02077 0.02085 0.02099 0.02109 0.02135 0.02221 0.02258 0.03050 0.03206 0.04296 0.04749 0.05027 0.05484 0.05528 0.05879 0.06199 0.06775 0.07262 0.08163 0.08309 0.08856 0.09775 0.11054 0.12660 0.13562 0.15713 0.15991 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16052 0.16124 0.16326 0.17034 0.18761 0.20060 0.22124 0.22423 0.22655 0.23489 0.23579 0.23750 0.24545 0.24798 0.24945 0.25009 0.25210 0.26891 0.28475 0.28875 0.29877 0.30501 0.31329 0.31851 0.32173 0.32186 0.32338 0.32653 0.32920 0.33572 0.33868 0.34163 0.34349 0.34435 0.34763 0.34766 0.34829 0.34841 0.34865 0.34899 0.34980 0.35024 0.36109 0.37359 0.38599 0.38722 0.39307 0.40089 0.40816 0.41472 0.42455 0.42864 0.42998 0.44731 0.44950 0.45545 0.45784 0.46068 0.49697 0.50957 0.51352 0.52648</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.04297774D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00066563 0.00000071</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000070 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="255">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="255">2.79306 1.88501 2.81091 1.87725 2.93214 2.91580 2.91127 2.89815 2.08388 2.69225 2.67151 2.89171 2.71339 2.92838 2.08991 2.08791 2.09154 2.09838 2.72624 2.74087 2.72596 2.71768 2.67131 2.06990 2.08714 2.08507 2.08441 2.73673 2.72476 2.72866 2.61591 2.06741 2.73013 2.68703 2.73728 2.68470 2.61168 2.07142 2.07232 2.07169 2.66499 2.07155 2.66876 2.07176 2.07000 1.84422 1.89486 1.88003 1.92761 1.82804 1.91665 1.96653 1.94224 1.89479 1.95968 1.80265 1.94477 1.90616 1.94981 2.13218 2.05104 2.09979 2.12150 2.08077 2.08055 1.95757 1.88683 1.91421 1.91930 1.91653 1.86700 2.00455 1.91807 1.89893 1.89237 1.91045 1.83158 2.09689 2.13245 2.05384 2.08829 2.10656 2.08833 2.12549 2.06252 2.09500 1.92255 1.89965 1.95620 1.88580 1.91158 1.88636 2.07505 2.07879 2.12934 2.09781 2.09802 2.08735 2.12453 2.08225 2.07641 2.06468 2.08488 2.13362 2.07401 2.07986 2.12931 2.11474 2.06408 2.10436 2.11891 2.09739 2.06689 2.11246 2.06660 2.10413 2.10376 2.08108 2.09835 2.10822 2.07973 2.09523 2.10230 2.09105 2.08983 0.67395 -1.41917 2.77123 -1.22348 0.93457 3.03775 -0.86957 -3.03651 1.08426 1.23047 -0.93647 -3.09888 -2.87704 1.23921 -0.92320 2.52128 -0.64022 0.45035 -2.71116 -1.73930 1.38238 -1.12864 0.93594 3.02149 0.90998 2.97456 -1.22308 3.07157 -1.14704 0.93851 -1.08113 3.08309 1.05328 1.04872 -1.07024 -3.10005 -3.09696 1.06727 -0.96255 -0.05132 3.11963 3.11073 -0.00150 -3.10968 0.05219 0.01239 -3.10893 0.12737 2.26632 -2.02045 -3.04358 -0.90463 1.09178 -0.00978 3.12912 -3.12271 0.01619 -0.61770 -2.77043 1.52395 1.48252 -0.67020 -2.65902 -2.75079 1.37967 -0.60915 0.01055 -3.13610 -3.12847 0.00806 3.13485 -0.00657 -0.00936 3.13240 -0.00003 3.13716 -3.13662 0.00058 -0.00160 -3.14034 3.13493 -0.00381 -0.01149 3.13464 3.10946 -0.02759 0.00320 -3.13879 3.14025 -0.00174 -0.00391 3.14015 3.13485 -0.00428 0.00337 -3.14031 -3.13539 0.00412 0.00402 -3.13826 -3.13774 0.00316 0.00275 -3.13816 -3.14138 0.00090 0.00153 -3.14077 -3.13750 0.00339 0.00038 3.13985 -3.13906 0.00041 -0.00123 3.14111 3.13821 -0.00264 -0.00369 3.14008 3.13831 -0.00111 0.00140 -3.14148 -3.13948 0.00082 -0.00155 3.14133 3.13929 -0.00101</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000061 0.000014 0.005837 0.000666</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">-2.255266e-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="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">3 34 4 35 4 5 12 7 24 6 11 8 9 8 25 26 27 28 10 15 13 14 13 29 30 31 32 18 16 17 19 33 19 21 20 22 20 36 37 38 23 39 23 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.478 0.9975 1.4875 0.9934 1.5516 1.543 1.5406 1.5336 1.1027 1.4247 1.4137 1.5302 1.4359 1.5496 1.1059 1.1049 1.1068 1.1104 1.4427 1.4504 1.4425 1.4381 1.4136 1.0953 1.1045 1.1034 1.103 1.4482 1.4419 1.4439 1.3843 1.094 1.4447 1.4219 1.4485 1.4207 1.382 1.0961 1.0966 1.0963 1.4103 1.0962 1.4122 1.0963 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="80">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">3 4 1 1 1 4 4 5 2 2 2 3 3 7 3 3 6 5 5 8 4 4 4 8 8 25 6 6 6 7 7 27 6 6 10 9 9 13 5 5 13 3 3 3 30 30 31 10 10 11 10 10 16 9 9 19 14 14 19 14 14 20 13 13 20 15 15 16 17 17 18 16 16 23 17 17 23 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">34 35 4 5 12 5 12 12 3 7 24 7 24 24 6 11 11 8 9 9 8 25 26 25 26 26 7 27 28 27 28 28 10 15 15 13 14 14 13 29 29 30 31 32 31 32 32 11 18 18 16 17 17 19 33 33 19 21 21 20 22 22 20 36 36 16 37 37 18 38 38 23 39 39 23 40 40 22 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="80">105.6659 108.5677 107.7177 110.4439 104.7388 109.8158 112.674 111.2824 108.5633 112.2813 103.2842 111.4274 109.215 111.7159 122.1651 117.5161 120.3089 121.553 119.2192 119.2067 112.1608 108.1075 109.676 109.9676 109.8089 106.971 114.8522 109.8974 108.8007 108.4251 109.4606 104.9418 120.1431 122.1804 117.6763 119.65 120.697 119.6524 121.7813 118.1736 120.0349 110.1541 108.8418 112.0817 108.0487 109.5252 108.0805 118.8914 119.1061 122.002 120.1956 120.2078 119.5964 121.7265 119.3042 118.9693 118.2975 119.4547 122.2476 118.8322 119.1671 122.0005 121.1659 118.2632 120.5709 121.4048 120.1714 118.4238 121.0349 118.4072 120.5578 120.5364 119.2372 120.2265 120.792 119.16 120.048 120.453 119.8084 119.7386</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="129">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="129">34 34 34 35 35 35 1 1 1 5 5 5 12 12 12 1 1 4 4 12 12 1 1 1 4 4 4 5 5 5 2 2 2 3 3 3 24 24 24 3 3 11 11 3 3 6 6 5 5 5 9 9 9 5 5 8 8 4 4 4 25 25 25 26 26 26 6 6 15 15 6 6 10 10 9 9 14 14 9 9 13 13 5 5 29 29 10 10 11 11 10 10 17 17 10 10 16 16 9 9 33 33 14 14 21 21 14 14 19 19 14 14 22 22 14 14 20 20 13 13 36 36 16 16 39 39 17 17 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="129">1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="129">3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 6 6 6 6 11 11 11 11 8 8 8 8 8 8 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 15 15 15 15 13 13 13 13 14 14 14 14 13 13 13 13 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 20 20 20 20 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="129">4 5 12 3 7 24 2 7 24 2 7 24 2 7 24 6 11 6 11 6 11 30 31 32 30 31 32 30 31 32 8 25 26 8 25 26 8 25 26 8 9 8 9 13 29 13 29 7 27 28 7 27 28 10 15 10 15 6 27 28 6 27 28 6 27 28 13 14 13 14 19 33 19 33 11 18 11 18 16 17 16 17 10 18 10 18 20 36 20 36 19 21 19 21 20 22 20 22 16 37 16 37 15 37 15 37 23 39 23 39 18 38 18 38 23 40 23 40 17 38 17 38 22 41 22 41 21 41 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="129">38.6142 -81.3126 158.7796 -70.1 53.5467 174.0505 -49.8227 -173.979 62.1236 70.5008 -53.6555 -177.5529 -164.842 71.0016 -52.8957 144.459 -36.682 25.8032 -155.3379 -99.6545 79.2045 -64.6664 53.6254 173.1186 52.1379 170.4297 -70.0771 175.9877 -65.7205 53.7727 -61.9443 176.648 60.3484 60.0874 -61.3202 -177.6199 -177.4425 61.1498 -55.1498 -2.9404 178.7418 178.2317 -0.086 -178.1716 2.99 0.7096 -178.1288 7.2979 129.8506 -115.7633 -174.3841 -51.8314 62.5546 -0.5606 179.2855 -178.9183 0.9278 -35.3916 -158.7337 87.3156 84.9423 -38.3998 -152.3505 -157.6087 79.0492 -34.9014 0.6047 -179.6853 -179.2482 0.4618 179.6139 -0.3764 -0.5364 179.4733 -0.0017 179.7461 -179.7148 0.033 -0.0917 -179.9283 179.6184 -0.2183 -0.6581 179.6017 178.1591 -1.5811 0.1834 -179.8392 179.9231 -0.0996 -0.2239 179.9171 179.6137 -0.2452 0.1932 -179.9263 -179.6444 0.2361 0.2304 -179.8093 -179.7793 0.181 0.1576 -179.8034 -179.9877 0.0514 0.0879 -179.9527 -179.7652 0.1942 0.022 179.9002 -179.855 0.0233 -0.0702 179.9722 179.8063 -0.1512 -0.2112 179.9132 179.812 -0.0636 0.0801 -179.9937 -179.8789 0.0473 -0.0891 179.9848 179.8682</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="129">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.729189"
                                 y3="1.890637"
                                 z3="-0.604411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.138597"
                                 y3="-0.493499"
                                 z3="-1.691378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.398728"
                                 y3="0.768869"
                                 z3="0.23323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.234616"
                                 y3="-0.448741"
                                 z3="-0.260479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.903093"
                                 y3="0.500771"
                                 z3="0.137286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.378546"
                                 y3="-0.800007"
                                 z3="0.1666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.764014"
                                 y3="-1.742247"
                                 z3="0.399375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.270805"
                                 y3="-2.013588"
                                 z3="0.190459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.026508"
                                 y3="-0.983276"
                                 z3="0.128206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.88161"
                                 y3="0.149225"
                                 z3="0.040336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.05941"
                                 y3="1.61454"
                                 z3="0.042322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.794265"
                                 y3="1.208573"
                                 z3="1.639886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.329277"
                                 y3="1.460109"
                                 z3="-0.009373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.317546"
                                 y3="-0.017214"
                                 z3="-0.005788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.646714"
                                 y3="-2.297674"
                                 z3="0.174955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.885463"
                                 y3="-1.319046"
                                 z3="0.041245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.168362"
                                 y3="1.120501"
                                 z3="-0.100066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.222617"
                                 y3="2.602187"
                                 z3="-0.109222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.991735"
                                 y3="-2.458386"
                                 z3="0.135134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.566352"
                                 y3="2.442763"
                                 z3="-0.151127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.281919"
                                 y3="-1.468801"
                                 z3="-0.003574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.559221"
                                 y3="0.939454"
                                 z3="-0.142942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.105548"
                                 y3="-0.346063"
                                 z3="-0.094427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.324979"
                                 y3="-0.27152"
                                 z3="-0.110849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.992091"
                                 y3="-1.696613"
                                 z3="1.483924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.353271"
                                 y3="-2.594335"
                                 z3="0.003399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.926656"
                                 y3="-2.709845"
                                 z3="0.987291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.130491"
                                 y3="-2.566765"
                                 z3="-0.765571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.509203"
                                 y3="2.611557"
                                 z3="-0.002313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.876572"
                                 y3="1.362428"
                                 z3="1.723336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.326718"
                                 y3="2.17508"
                                 z3="1.880125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.476342"
                                 y3="0.487044"
                                 z3="2.398817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.004567"
                                 y3="-3.168591"
                                 z3="0.249172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.850642"
                                 y3="1.592529"
                                 z3="-1.542541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.245336"
                                 y3="-0.793626"
                                 z3="-1.971413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.766923"
                                 y3="3.59207"
                                 z3="-0.148918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.442994"
                                 y3="-3.449683"
                                 z3="0.173117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.237131"
                                 y3="3.298191"
                                 z3="-0.225013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.721592"
                                 y3="-2.463745"
                                 z3="0.03259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.216631"
                                 y3="1.804205"
                                 z3="-0.214693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.187587"
                                 y3="-0.472067"
                                 z3="-0.128405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a35" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 18 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.22349999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H18O2/c1-21(23)17-11-14-6-5-12-3-2-4-13-7-8-16(20(14)19(12)13)15(17)9-10-18(21)22/h2-8,11,18,22-23H,9-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,23,22,21,20,18,19,15,8,7,11,17,16,13,6,9,5,4,14,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3/rA:41OOCCC3C3CCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s5;s4;s6s7;s6;s9;s5;s3;s10s11;s10;s9;s14;s14;s13;s15s16;s17s18;s16;s17;s21s22;s4;s7;s7;s8;s8;s11;s12;s12;s12;s15;s1;s2;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 2.652021 0.000000 1.438475 2.417663 0.000000 2.417940 1.434815 1.557251 0.000000 2.411736 3.054515 1.522500 2.548684 0.000000 3.655071 3.341244 2.558700 2.909110 1.402866 0.000000 3.769170 2.463926 2.542979 1.526444 2.926234 2.575356 0.000000 4.242838 3.056244 3.002683 2.551205 2.541661 1.506477 1.531974 0.000000 4.785537 4.571528 3.848803 4.312074 2.434304 1.417476 3.875258 2.518544 0.000000 4.970682 5.349243 4.329256 5.159828 2.808479 2.454646 5.028757 3.825966 1.421787 0.000000 2.760836 4.114722 2.494797 3.798783 1.400464 2.438715 4.325551 3.827889 2.816956 2.432018 0.000000 2.346554 3.756718 1.525933 2.559685 2.517007 3.469966 3.201113 3.847608 4.657004 5.054165 3.193188 0.000000 4.124387 5.158258 3.799301 4.953371 2.434197 2.838265 5.213175 4.343608 2.465913 1.423362 1.398203 4.448250 0.000000 6.368771 6.689532 5.775019 6.571294 4.254712 3.782007 6.334451 5.007693 2.489997 1.446285 3.750836 6.447095 2.477036 0.000000 6.107200 5.444029 5.076680 5.237894 3.786057 2.518880 4.451223 2.931358 1.454126 2.461831 4.270113 5.844834 3.775669 2.832816 0.000000 7.380553 7.281547 6.624749 7.179415 5.123595 4.297312 6.672548 5.204974 2.879918 2.484200 4.916091 7.318694 3.776288 1.421094 2.446955 0.000000 6.958713 7.650420 6.584938 7.569170 5.114690 4.943059 7.516821 6.284223 3.788038 2.488438 4.258921 7.177281 2.860763 1.423788 4.256556 2.459957 0.000000 5.027116 6.389766 4.983489 6.253993 3.774490 4.291509 6.633194 5.796480 3.787162 2.481063 2.491196 5.492781 1.453399 2.840921 4.941767 4.261897 2.445690 0.000000 7.224258 6.691629 6.283462 6.554588 4.891452 3.756329 5.806145 4.286042 2.457258 2.835666 5.089875 7.013463 4.259020 2.466847 1.355174 1.451089 3.774679 5.124515 0.000000 6.335941 7.479997 6.207401 7.390935 4.881645 5.116515 7.608607 6.585881 4.273942 2.852250 3.724181 6.722232 2.447490 2.476795 5.124752 3.780218 1.453754 1.353808 4.943014 0.000000 8.707737 8.643205 8.003473 8.581252 6.492567 5.702377 8.060656 6.578194 4.285046 3.765905 6.167568 8.665682 4.919545 2.442513 3.732776 1.405178 2.820249 5.093470 2.498692 4.273789 0.000000 8.355564 8.950031 7.968661 8.903509 6.483246 6.195048 8.761385 7.448548 4.931115 3.766016 5.662074 8.545854 4.263959 2.441133 5.088002 2.817128 1.403248 3.728102 4.267860 2.496304 2.428171 0.000000 9.127732 9.382228 8.583306 9.342204 7.063418 6.505204 8.992347 7.567852 5.123695 4.255012 6.470655 9.199533 5.107079 2.808728 4.874685 2.427731 2.429718 4.875403 3.769673 3.772039 1.395407 1.397634 0.000000 2.732228 1.988680 2.216132 1.114759 3.516718 3.991317 2.204536 3.528961 5.403902 6.222671 4.666451 2.756598 5.914343 7.647477 6.312535 8.278394 8.606665 7.150469 7.640497 8.345182 9.681812 9.958157 10.430806 0.000000 4.159161 3.398748 2.827528 2.158459 3.317506 3.061023 1.109211 2.176316 4.300693 5.407775 4.652157 2.916087 5.555992 6.697100 4.857282 7.037374 7.856032 6.943412 6.181076 7.925970 8.409744 9.095080 9.331785 2.520076 0.000000 4.568795 2.707742 3.503586 2.165014 3.949807 3.477821 1.109087 2.170005 4.668356 5.910369 5.344686 4.177641 6.193943 7.151324 5.011715 7.350310 8.389617 7.622798 6.347829 8.560223 8.708236 9.588618 9.722837 2.520464 1.768703 0.000000 5.191057 4.120697 3.851890 3.463553 3.321313 2.149753 2.158188 1.112723 2.744798 4.117932 4.510586 4.389515 4.844697 5.123448 2.729837 5.097628 6.466305 6.271997 4.017859 6.930547 6.408464 7.527377 7.497298 4.324343 2.353573 2.621039 0.000000 4.738168 3.031178 3.705736 3.027951 3.205720 2.134432 2.169176 1.113412 2.821156 4.135074 4.391266 4.775724 4.778913 5.182906 2.944464 5.231400 6.489736 6.196143 4.220872 6.894436 6.550204 7.578488 7.598830 3.987677 3.046793 2.352196 1.770465 0.000000 2.410516 4.405454 2.649771 4.106087 2.151756 3.418241 4.919465 4.691393 3.911300 3.432329 1.094691 3.144311 2.169307 4.642678 5.364695 5.896154 4.910440 2.733927 6.162774 4.081763 7.084237 6.296148 7.246443 4.783729 5.189794 5.932122 5.428711 5.271013 0.000000 2.648377 3.955925 2.180998 2.761877 3.478446 4.397242 3.553824 4.531801 5.664535 6.120540 4.178528 1.096368 5.487503 7.526527 6.804448 8.382656 8.252532 6.488095 8.018394 7.750990 9.740433 9.627881 10.289117 2.497016 3.193330 4.346033 5.082044 5.401312 3.984641 0.000000 2.532945 4.531677 2.166767 3.505838 2.804908 3.947491 4.210617 4.638412 4.928342 5.019854 2.971937 1.100205 4.177043 6.341966 6.221036 7.360814 6.871634 4.983610 7.266357 6.239063 8.643931 8.234537 9.019874 3.734016 3.948380 5.227163 5.159440 5.560194 2.652818 1.756996 0.000000 3.324663 4.257903 2.185227 2.919337 2.754963 3.322656 3.008365 3.547298 4.425774 4.966719 3.558915 1.094374 4.607491 6.293293 5.449753 7.020874 7.127256 5.730995 6.610574 6.844063 8.353887 8.440112 8.975476 3.208006 2.423094 4.000241 3.822830 4.598958 3.761465 1.784157 1.772257 0.000000 6.340126 5.292642 5.198478 5.054764 4.132933 2.739494 4.023737 2.544271 2.188881 3.440469 4.902430 5.954449 4.647920 3.922804 1.090033 3.437488 5.346565 5.910694 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6.834217 2.482670 6.350250 4.783594 5.842725 6.816173 5.221327 6.217237 0.000000 8.198744 7.452027 7.205936 7.333767 5.873316 4.650268 6.441543 4.927735 3.453199 3.925263 6.158758 7.921752 5.348566 3.439417 2.133952 2.180088 4.635447 6.180143 1.089838 5.902650 2.708645 4.882912 4.097954 8.397783 6.797190 6.851981 4.506005 4.751573 7.238043 8.895821 8.236590 7.449168 2.464823 8.244831 6.634060 7.245634 0.000000 7.117216 8.421906 7.116325 8.358694 5.863337 6.184906 8.649388 7.663222 5.363192 3.941431 4.622382 7.568678 3.446833 3.447551 6.179315 4.638258 2.182355 2.134501 5.900754 1.089569 4.885164 2.705235 4.097392 9.277155 8.951546 9.611880 8.014417 7.968769 4.800911 8.565945 6.984060 7.736779 7.249326 7.408218 7.862268 2.488791 6.806098 0.000000 9.527965 9.238879 8.742405 9.184759 7.258496 6.324371 8.524119 7.008650 4.923895 4.644689 7.074778 9.412180 5.889892 3.430222 4.080745 2.163742 3.908573 6.158458 2.731788 5.362148 1.088363 3.411589 2.155953 10.283969 8.866969 9.075850 6.720954 6.899182 8.036337 10.470099 9.471398 9.028417 4.783335 9.613407 8.383154 7.235002 2.486731 5.955660 0.000000 8.954722 9.745785 8.688899 9.716169 7.246606 7.100962 9.675039 8.414356 5.901272 4.647193 6.284164 9.219029 4.903752 3.430146 6.153160 3.905707 2.162405 4.074316 5.356493 2.726862 3.410400 1.088637 2.156492 10.744532 9.997079 10.534597 8.535102 8.566741 6.777445 10.287073 8.804239 9.172411 7.225287 9.166429 9.024393 4.795903 5.953721 2.480024 4.303674 0.000000 10.205459 10.443822 9.673062 10.423066 8.153288 7.578980 10.046207 8.603625 6.187575 5.344892 7.543344 10.275640 6.169868 3.898608 5.841758 3.413236 3.413619 5.839720 4.649741 4.648666 2.154213 2.155036 1.089881 11.514326 10.379064 10.753189 8.490781 8.601405 8.292479 11.367055 10.077876 10.034853 6.764361 10.345452 9.616658 6.775045 4.793651 4.788462 2.478274 2.476210 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6134576 0.1729971 0.1435593</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-9.91477 -9.91450 -9.91434 -9.91369 -9.91327 -9.91281 -9.91154 -9.90789 -9.90758 -9.90671 -9.90628 -9.90518 -9.90399 -9.90392 -9.90382 -9.90334 -9.89728 -9.88100 -0.96344 -0.92238 -0.82076 -0.78992 -0.76185 -0.75147 -0.72110 -0.70729 -0.68740 -0.68257 -0.66460 -0.64806 -0.62284 -0.58202 -0.57635 -0.57057 -0.55855 -0.54003 -0.52829 -0.48664 -0.48029 -0.47208 -0.46245 -0.45025 -0.44184 -0.43721 -0.42242 -0.41626 -0.40812 -0.39300 -0.38866 -0.38513 -0.37650 -0.37347 -0.36288 -0.35503 -0.35314 -0.35033 -0.34447 -0.33748 -0.33415 -0.32806 -0.32163 -0.31631 -0.31322 -0.30517 -0.29217 -0.28095 -0.27729 -0.26458 -0.26122 -0.24637 -0.23967 -0.23284 -0.21733 -0.20475 -0.18271</array>
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.1340 6.7262 -1.1078</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.4876 6.8113 -7.2989 -8.1340 6.7262 -1.1078</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-136.9349 -12.9361 -11.7640 -42.5954 -25.8379 30.6170 7.7683 2.2438 -1.9728 -0.8223</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7225.0507 -1939.8988 -438.2694 -98.9934 173.3639 -64.7776 3.6856 -41.1038 6.5228 -1545.3394 -1429.9060 -436.4236 -27.6971 -8.3195 14.4225</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"
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                                 x3="3.807778"
                                 y3="1.939809"
                                 z3="-0.621949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.046576"
                                 y3="-0.546342"
                                 z3="-1.760551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.443833"
                                 y3="0.786071"
                                 z3="0.227158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.232482"
                                 y3="-0.446842"
                                 z3="-0.288101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.928068"
                                 y3="0.510634"
                                 z3="0.141346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.393682"
                                 y3="-0.809446"
                                 z3="0.180344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.80719"
                                 y3="-1.728102"
                                 z3="0.439589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.301854"
                                 y3="-2.039412"
                                 z3="0.243601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.029445"
                                 y3="-0.991496"
                                 z3="0.123065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.90345"
                                 y3="0.153229"
                                 z3="0.039382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.065812"
                                 y3="1.626826"
                                 z3="0.045518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="3.856774"
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.339449"
                                 y3="1.480344"
                                 z3="0.000384">
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.330788"
                                 y3="-0.015048"
                                 z3="-0.011814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.641428"
                                 y3="-2.306319"
                                 z3="0.142863">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.906745"
                                 y3="-1.33656"
                                 z3="0.018109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.195678"
                                 y3="1.138069"
                                 z3="-0.097041">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.227485"
                                 y3="2.62082"
                                 z3="-0.08924">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.015084"
                                 y3="-2.47068"
                                 z3="0.095114">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.599117"
                                 y3="2.45751"
                                 z3="-0.133877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.320059"
                                 y3="-1.484609"
                                 z3="-0.03154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.60255"
                                 y3="0.946329"
                                 z3="-0.144787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.156769"
                                 y3="-0.352193"
                                 z3="-0.111321">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a24"
                                 x3="5.313459"
                                 y3="-0.256696"
                                 z3="-0.181455">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a25"
                                 x3="4.029879"
                                 y3="-1.602361"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a26"
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                                 y3="-2.578452"
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.973543"
                                 y3="-2.708378"
                                 z3="1.061946">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
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                                 y3="-2.633612"
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                           <atom elementType="H"
                                 id="a29"
                                 x3="1.515261"
                                 y3="2.623974"
                                 z3="-0.013352">
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                           <atom elementType="H"
                                 id="a30"
                                 x3="4.952889"
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.391149"
                                 y3="2.174185"
                                 z3="1.888217">
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                           </atom>
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                                 id="a32"
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                                 y3="0.471379"
                                 z3="2.409298">
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                                 id="a33"
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                                 id="a34"
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                                 y3="1.57893"
                                 z3="-1.548818">
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                                 id="a35"
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                                 y3="-0.814757"
                                 z3="-1.943433">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.784019"
                                 y3="3.622764"
                                 z3="-0.120676">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.450786"
                                 y3="-3.476842"
                                 z3="0.114686">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.262193"
                                 y3="3.328013"
                                 z3="-0.200286">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.754156"
                                 y3="-2.490931"
                                 z3="-0.007786">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.259136"
                                 y3="1.821947"
                                 z3="-0.209032">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.244031"
                                 y3="-0.480061"
                                 z3="-0.148835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a35" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 18 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.22349999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H18O2/c1-21(23)17-11-14-6-5-12-3-2-4-13-7-8-16(20(14)19(12)13)15(17)9-10-18(21)22/h2-8,11,18,22-23H,9-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,23,22,21,20,18,19,15,8,7,11,17,16,13,6,9,5,4,14,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3/rA:41OOCCC3C3CCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s5;s4;s6s7;s6;s9;s5;s3;s10s11;s10;s9;s14;s14;s13;s15s16;s17s18;s16;s17;s21s22;s4;s7;s7;s8;s8;s11;s12;s12;s12;s15;s1;s2;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.140125 6.227302 4.648321 6.197328 5.892865 6.085522 4.531566 4.462358 2.211482 2.406259 6.015818 6.874852 6.571981 5.548452 0.000000 0.997502 2.142031 1.993936 2.411460 2.796526 3.859038 3.859534 4.336578 4.971044 5.240923 3.237595 3.222852 4.498970 6.596751 6.199148 7.553744 7.239675 5.416204 7.341111 6.692887 8.887141 8.624377 9.355059 2.699032 4.419555 4.497242 5.370660 4.630985 3.009490 3.439124 3.522737 4.125566 6.397357 0.000000 3.134319 0.993398 2.717913 2.034809 2.737641 2.729208 2.646162 2.632947 3.760825 4.578044 3.753248 4.189878 4.574852 5.826549 4.542457 6.347786 6.852462 5.834013 5.756861 6.822819 7.699140 8.110837 8.477812 2.877679 3.665399 2.986756 3.728885 2.404747 4.252786 4.618252 4.867815 4.558081 4.462870 2.546917 0.000000 4.916118 6.588269 5.103190 6.461812 4.136354 4.947472 7.072826 6.458757 4.681900 3.475277 2.726401 5.526106 2.191407 3.954493 5.936650 5.396306 3.462711 1.096149 6.220301 2.156982 6.212630 4.663160 5.909425 7.227251 7.290595 8.094858 7.006148 6.939387 2.509141 6.445444 4.854489 5.909003 6.867940 5.291505 6.177387 0.000000 8.309775 7.370215 7.275412 7.349096 5.922418 4.679663 6.505837 4.966932 3.469857 3.946814 6.198280 8.002602 5.389295 3.466182 2.155156 2.190441 4.679433 6.222502 1.096623 5.941407 2.735791 4.925633 4.139668 8.410740 6.890219 6.924480 4.589393 4.759462 7.277766 8.967393 8.319118 7.522422 2.465329 8.273318 6.497704 7.296431 0.000000 7.217299 8.418026 7.184356 8.392104 5.915501 6.240242 8.714925 7.743701 5.404940 3.962368 4.656832 7.656964 3.463609 3.475499 6.223493 4.683192 2.193386 2.156964 5.938635 1.096292 4.930404 2.733506 4.140199 9.294747 8.968110 9.690535 8.089758 8.076309 4.832669 8.668864 7.068248 7.814253 7.301074 7.478960 7.796000 2.496911 6.860295 0.000000 9.659988 9.181857 8.831816 9.220441 7.326920 6.376417 8.606898 7.074909 4.958661 4.671375 7.129572 9.515342 5.938074 3.464495 4.119625 2.178571 3.950501 6.210801 2.741079 5.398811 1.096216 3.443329 2.178765 10.314012 8.959318 9.170098 6.815684 6.953348 8.091222 10.570541 9.576228 9.121077 4.806943 9.671759 8.268389 7.290542 2.508492 6.010252 0.000000 9.077077 9.726885 8.775248 9.759328 7.314247 7.164903 9.758167 8.501973 5.947724 4.671010 6.333075 9.324522 4.935977 3.462465 6.204002 3.944807 2.176715 4.111783 5.389158 2.735926 3.441901 1.096330 2.178741 10.775031 10.049172 10.631962 8.628493 8.671314 6.824514 10.402630 8.907859 9.266862 7.276114 9.243207 8.942347 4.824668 6.005730 2.501218 4.347002 0.000000 10.349805 10.416267 9.777483 10.477491 8.237043 7.651895 10.145486 8.695845 6.241520 5.381290 7.609898 10.397052 6.223306 3.943156 5.899955 3.449484 3.451591 5.897859 4.680391 4.681339 2.173601 2.174641 1.095398 11.559694 10.468187 10.866148 8.599995 8.696652 8.358229 11.492736 10.199573 10.145001 6.813873 10.428841 9.528320 6.829765 4.841368 4.836883 2.506635 2.504572 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6007332 0.1702855 0.1414211</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 258 258 258 258 258 MxSgAt= 41 MxSgA2= 41.</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 15225 NPrTT= 78352 LenC2= 13430 LenP2D= 43395.</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= 1.46D-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= 257 257 258 258 258 MxSgAt= 41 MxSgA2= 41.</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">-959.912219458343</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.030005224762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.117785766418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.234213603654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.204208378892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.246599243635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012385639980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.256339617771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009740374137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.259001444078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002661826306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.259127449429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000126005352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.259147846945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020397516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.259151291244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003444299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.259590797585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000439506341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.259591673178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000875593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.259591417676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000255501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.259591904680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000487004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.259591920211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.259591922298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.259591922584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.259591922648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.259591922690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</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">-960.259591923</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.563318325862e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.950165584975e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.176150453074e+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=640284356.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      234092 IEndB=      234092 NGot=   939524096 MDV=   308756689</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   308756689 LenY=   308685492</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">-4.71448335e-01 -9.08121862e-01 2.73732016e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="41">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="41">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008688069 0.025601778 -0.008508226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003029215 -0.002326054 -0.029563080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009398671 -0.005852728 0.003486157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005545380 0.003034339 0.017675472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007434932 -0.000541685 0.000499951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000615339 -0.004937063 0.001028138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011244033 -0.005841569 0.007685704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001956076 -0.012760348 0.000080981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006731296 -0.009108978 0.000185546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017032538 -0.001422150 -0.000621057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002636950 0.008594622 0.000427825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000296443 0.002712091 0.007473689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007374132 0.012037442 -0.000669567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015122658 0.001959271 0.000633076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026232781 0.004192175 0.000209158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008517057 -0.013245851 0.000859772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006289071 0.014359419 -0.000522358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024516142 -0.000400248 0.000964300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025451340 0.002069227 -0.000988132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023508960 -0.006453870 -0.000508657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003878703 -0.006615199 0.000211069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005607065 0.004911402 -0.000495487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012119959 -0.001229285 -0.000358123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008167780 0.000908478 0.005635258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000494817 0.002042798 -0.001675147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000481564 0.001677866 0.000395606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002127412 0.000789364 -0.003672589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000644320 -0.000872357 0.001907231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000013625 -0.000220549 -0.000444990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005834641 -0.001198718 -0.001832852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003256224 0.001487568 -0.000902707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001714531 -0.004117191 0.004317737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000113310 -0.003214111 -0.000322036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000259297 -0.005491577 -0.000004729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007198588 -0.003023900 -0.002219922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000982422 0.003932441 -0.000138676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001042216 -0.004606836 0.000336440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002241796 0.004171622 -0.000315506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001393366 -0.005042809 0.000221401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002335354 0.004536984 -0.000348861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003897417 -0.000495811 -0.000121809</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.029563080</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007766718</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-960.269578775629</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.269589613757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010838128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.269589317021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000296736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.269589726049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000409028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.269589765871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.269589777703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.269589779045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.269589779077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.269589779087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-960.269589779</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.554021049944e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.916491006744e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.159821230207e+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=640284356.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      234092 IEndB=      234092 NGot=   939524096 MDV=   308756689</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   308756689 LenY=   308685492</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"/>
                  </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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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">-18.772661 -18.748432 -9.963286 -9.957058 -9.923899 -9.920547 -9.920009 -9.919878 -9.919105 -9.918819 -9.917230 -9.915881 -9.915522 -9.912129 -9.910994 -9.910682 -9.909765 -9.909504 -9.909324 -9.909107 -9.908580 -9.902466 -9.887811 -0.946422 -0.912844 -0.815808 -0.783813 -0.758908 -0.748699 -0.717785 -0.706201 -0.686096 -0.680310 -0.663137 -0.645037 -0.621830 -0.581008 -0.573972 -0.569555 -0.556692 -0.538546 -0.524383 -0.480945 -0.477060 -0.469575 -0.460473 -0.446584 -0.443516 -0.434018 -0.421633 -0.414274 -0.405349 -0.392469 -0.386088 -0.383995 -0.375125 -0.370891 -0.360577 -0.354044 -0.351909 -0.350678 -0.346775 -0.340260 -0.335398 -0.329097 -0.322120 -0.315698 -0.312704 -0.304794 -0.293892 -0.283550 -0.279655 -0.267999 -0.263211 -0.246927 -0.240567 -0.232160 -0.218110 -0.207648 -0.181632 -0.088754 -0.058266 -0.042266 -0.020585 0.005314 0.027896 0.055779 0.074050 0.079888 0.087209 0.091605 0.102527 0.103878 0.106064 0.115167 0.116415 0.125365 0.127884 0.130523 0.134411 0.141407 0.142453 0.150136 0.156210 0.162039 0.166553 0.171738 0.178733 0.182422 0.189379 0.192070 0.197158 0.203394 0.206696 0.214164 0.218440 0.224366 0.230877 0.237624 0.243829 0.246269 0.251773 0.258851 0.259969 0.274364 0.278080 0.282957 0.293966 0.302903 0.303996 0.311511 0.316508 0.320243 0.323350 0.331240 0.333062 0.333786 0.341844 0.347281 0.349047 0.350530 0.363611 0.365127 0.368925 0.372675 0.379320 0.379779 0.386795 0.391346 0.394931 0.399058 0.403615 0.406388 0.409632 0.414886 0.421856 0.432146 0.437894 0.441286 0.444512 0.454390 0.459478 0.467143 0.474997 0.481443 0.487007 0.502238 0.514831 0.523699 0.531264 0.544514 0.548041 0.556569 0.564357 0.572212 0.599772 0.604822 0.618539 0.623684 0.629906 0.635293 0.637133 0.646542 0.655765 0.665535 0.674608 0.680753 0.702539 0.709386 0.714837 0.733245 0.770760 0.772987 0.781452 0.829496 0.841531 0.869098 0.876302 0.891669 0.896575 0.927311 0.933908 0.942366 0.952206 0.964090 0.967045 0.978365 0.980409 0.991982 1.002440 1.008056 1.015269 1.023645 1.031562 1.049839 1.078863 1.088380 1.107961 1.120486 1.135723 1.141403 1.149508 1.159864 1.164587 1.184902 1.200033 1.203174 1.209725 1.226191 1.243877 1.259674 1.267496 1.299562 1.315414 1.341521 1.362537 1.415946 1.438394 1.444386 1.465344 1.506250 1.717730 1.755448 22.261069 22.479820 22.511553 22.515610 22.551115 22.593074 22.605781 22.612636 22.637427 22.652600 22.656209 22.676440 22.682644 22.693440 22.735572 22.766952 22.769806 22.779520 22.802317 22.806113 22.847210 41.513408 41.560495</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.554021049943D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3543S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-13T15:13:17.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.455327 -0.439634 0.185841 -0.250845 0.223848 0.020208 -0.479370 -0.556366 0.331190 -0.033078 -0.713947 -0.768699 0.540228 -0.025705 -0.448050 0.499830 0.484947 -0.503437 -0.512029 -0.481359 -0.480221 -0.476081 -0.247256 0.255131 0.227461 0.231816 0.236422 0.231489 0.292708 0.234950 0.245771 0.225115 0.246412 0.351055 0.353794 0.249845 0.238484 0.240700 0.247613 0.246451 0.230096</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                           <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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="266">1.13236 0.85942 0.94422 0.92808 1.32083 1.10386 1.01039 0.52295 0.39765 0.23178 1.13237 0.85943 0.94576 0.92129 1.09103 1.31459 1.02449 0.31474 0.52450 0.32501 1.17446 0.81379 0.73426 0.55449 0.87774 0.79030 0.84233 -0.00119 0.00294 0.04862 1.17447 0.81397 0.73907 0.60739 0.94805 0.89981 0.68951 0.23829 0.09726 0.03648 1.17436 0.81365 0.74515 0.48339 0.90324 0.91984 0.76973 -0.10282 -0.16350 0.23651 1.17435 0.81369 0.74263 0.46843 0.90836 0.90123 0.77335 -0.10330 0.05659 0.23820 1.17425 0.81417 0.71988 0.64617 0.86797 0.89026 0.91706 0.10531 0.13343 0.19892 1.17422 0.81417 0.71706 0.65551 0.86643 0.89382 0.92271 0.10281 0.17643 0.23032 1.17431 0.81373 0.74634 0.49494 0.91984 0.91316 0.78238 -0.14276 -0.22614 0.21312 1.17429 0.81362 0.74618 0.50858 0.92052 0.92031 0.77808 -0.05775 -0.00677 0.21759 1.17433 0.81382 0.74556 0.61820 0.92245 0.94946 0.75257 0.19378 0.29095 0.24733 1.17423 0.81422 0.72689 0.69909 0.92640 0.92648 0.86316 0.23890 0.23427 0.14278 1.17432 0.81374 0.75190 0.44973 0.93197 0.91404 0.77227 -0.16407 -0.37437 0.20654 1.17430 0.81364 0.74610 0.51192 0.92020 0.91881 0.77933 -0.04370 -0.03858 0.22004 1.17435 0.81395 0.74727 0.57676 0.93707 0.92239 0.76166 0.11963 0.13904 0.26043 1.17434 0.81380 0.75488 0.43975 0.92726 0.91562 0.77033 -0.12241 -0.37235 0.20545 1.17434 0.81381 0.75487 0.43854 0.92572 0.91547 0.76894 -0.18601 -0.28906 0.20537 1.17437 0.81395 0.74976 0.57273 0.93147 0.92838 0.75564 0.16652 0.16258 0.24914 1.17437 0.81394 0.74898 0.57605 0.93116 0.92720 0.75547 0.20004 0.13341 0.24966 1.17437 0.81396 0.74918 0.57268 0.93823 0.91738 0.75994 0.19910 0.10714 0.25247 1.17437 0.81399 0.75057 0.56555 0.91546 0.93832 0.76063 0.08589 0.21059 0.25478 1.17437 0.81399 0.75063 0.56900 0.91945 0.93412 0.75933 0.09683 0.19448 0.25406 1.17440 0.81412 0.75296 0.53611 0.94125 0.91512 0.75348 0.14807 -0.03613 0.24572 0.51720 0.22467 0.51279 0.26093 0.51204 0.25547 0.51203 0.24817 0.51214 0.25509 0.51124 0.20015 0.50960 0.25917 0.50819 0.24658 0.51135 0.26673 0.51944 0.23461 0.47552 0.17431 0.48477 0.16044 0.51583 0.23709 0.51580 0.24895 0.51555 0.24673 0.51608 0.24087 0.51586 0.24244 0.51621 0.25662</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="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.451523 -0.453220 0.162269 -0.244306 0.220452 0.026473 -0.467420 -0.553479 0.311063 -0.014667 -0.708455 -0.746414 0.523931 -0.002054 -0.452549 0.493334 0.478007 -0.504538 -0.510281 -0.484448 -0.470152 -0.466278 -0.245107 0.258129 0.226282 0.232495 0.239804 0.232773 0.288609 0.231230 0.245232 0.221919 0.245946 0.350171 0.354794 0.247084 0.235252 0.237723 0.243049 0.241703 0.227165</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.34351722e-01 -9.05430824e-01 4.22065685e-01</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">-1.3582 -2.3014 1.0728</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8796</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-129.1800 -123.3273 -139.0998</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.3699 8.3326 -1.1286</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.3557 7.2084 -8.5641 -8.3699 8.3326 -1.1286</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-135.0409 -15.0594 -7.0381 -45.6958 -27.7537 35.3321 5.6509 2.8518 -0.9316 -2.1463</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7280.5415 -1960.8973 -458.3691 -115.2504 177.2841 -77.1055 3.4627 -40.1714 -0.5449 -1577.0152 -1468.4325 -447.8304 -30.6540 -6.3529 16.5405</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">-960.2695898</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.708E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.568E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.0079286,5.3592717,-6.3672003,-6.2228123,6.1951056,-0.8390692</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H18O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.5343517 -0.9054308 0.4220657</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="3.80777797"
                        y3="1.93980875"
                        z3="-0.62194917">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000006210 -0.000019273 0.000016518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000056108 -0.000010105 0.000045628</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000041408 0.000043932 -0.000007293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000017002 -0.000027287 -0.000075046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000005244 0.000022426 -0.000006962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000011665 -0.000028870 -0.000000578</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000042296 -0.000040344 0.000074551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000006722 -0.000038258 -0.000004092</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000067969 0.000022305 -0.000019180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000030746 -0.000003773 0.000001178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000010753 0.000029571 0.000007305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000307 -0.000037556 0.000077323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000051845 -0.000003363 0.000002644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000029304 0.000012456 0.000002446</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000052140 -0.000004204 -0.000004460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000056315 -0.000003879 0.000000145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000054883 0.000022140 0.000005899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000035914 0.000001586 0.000010844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000055858 0.000019238 -0.000011782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000027231 0.000003146 0.000005740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000005625 0.000000406 -0.000004223</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004979 0.000017282 0.000000906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000023588 0.000011147 -0.000002889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001802 0.000009087 0.000028437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000015507 -0.000015864 -0.000039985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000107 0.000001746 -0.000032215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000033 0.000002625 -0.000008042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000011882 -0.000002799 -0.000002335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000014764 -0.000012571 0.000005808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000032172 -0.000024745 -0.000003126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000010042 -0.000009332 0.000004398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000003267 -0.000013015 -0.000006344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001929 0.000010085 -0.000011931</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000012214 -0.000008948 -0.000057125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000059839 0.000020955 -0.000003430</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000027081 0.000000742 0.000014300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000026332 0.000004257 -0.000011518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000007936 0.000003946 0.000011696</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000012126 0.000004168 -0.000008059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000004320 0.000023182 0.000006538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000005411 0.000017757 -0.000001691</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.04657635"
                        y3="-0.54634165"
                        z3="-1.76055101"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.44383316"
                        y3="0.78607103"
                        z3="0.22715793"/>
                  <atom elementType="C"
                        id="a4"
                        x3="4.23248196"
                        y3="-0.4468425"
                        z3="-0.28810147"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.92806797"
                        y3="0.51063381"
                        z3="0.14134643"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.39368158"
                        y3="-0.80944585"
                        z3="0.18034438"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.80718979"
                        y3="-1.72810217"
                        z3="0.43958856"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.30185389"
                        y3="-2.03941195"
                        z3="0.24360142"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.02944518"
                        y3="-0.99149631"
                        z3="0.12306523"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.90345008"
                        y3="0.15322945"
                        z3="0.03938247"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.06581188"
                        y3="1.62682633"
                        z3="0.04551766"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.85677448"
                        y3="1.20220689"
                        z3="1.65183175"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.33944913"
                        y3="1.48034353"
                        z3="0.00038414"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.33078832"
                        y3="-0.01504767"
                        z3="-0.01181386"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.64142759"
                        y3="-2.30631916"
                        z3="0.14286308"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.9067448"
                        y3="-1.33655995"
                        z3="0.01810901"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.19567841"
                        y3="1.13806895"
                        z3="-0.09704119"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.22748485"
                        y3="2.62081974"
                        z3="-0.08924005"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.0150839"
                        y3="-2.47067965"
                        z3="0.09511379"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.59911721"
                        y3="2.45750954"
                        z3="-0.13387653"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.32005874"
                        y3="-1.48460885"
                        z3="-0.03154014"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.60255008"
                        y3="0.94632925"
                        z3="-0.144787"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.15676877"
                        y3="-0.35219277"
                        z3="-0.11132099"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.3134595"
                        y3="-0.25669641"
                        z3="-0.18145546"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.02987892"
                        y3="-1.60236086"
                        z3="1.51554852"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.41508757"
                        y3="-2.57845177"
                        z3="0.08166626"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.97354336"
                        y3="-2.70837832"
                        z3="1.06194558"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.16472536"
                        y3="-2.63361237"
                        z3="-0.68437382"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.5152611"
                        y3="2.6239737"
                        z3="-0.01335224"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.95288942"
                        y3="1.32474626"
                        z3="1.7098293"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.3911491"
                        y3="2.17418504"
                        z3="1.88821698"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.52693456"
                        y3="0.47137862"
                        z3="2.40929757"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.00320982"
                        y3="-3.19324499"
                        z3="0.19707469"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.88322589"
                        y3="1.57893042"
                        z3="-1.54881781"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.10777579"
                        y3="-0.81475742"
                        z3="-1.94343326"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.78401918"
                        y3="3.62276391"
                        z3="-0.12067562"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.45078637"
                        y3="-3.47684188"
                        z3="0.11468616"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.26219325"
                        y3="3.32801343"
                        z3="-0.20028623"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.75415608"
                        y3="-2.49093126"
                        z3="-0.00778641"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.25913624"
                        y3="1.82194717"
                        z3="-0.20903179"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.2440306"
                        y3="-0.48006106"
                        z3="-0.14883487"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.22349999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H18O2/c1-21(23)17-11-14-6-5-12-3-2-4-13-7-8-16(20(14)19(12)13)15(17)9-10-18(21)22/h2-8,11,18,22-23H,9-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,23,22,21,20,18,19,15,8,7,11,17,16,13,6,9,5,4,14,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3/rA:41OOCCC3C3CCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s5;s4;s6s7;s6;s9;s5;s3;s10s11;s10;s9;s14;s14;s13;s15s16;s17s18;s16;s17;s21s22;s4;s7;s7;s8;s8;s11;s12;s12;s12;s15;s1;s2;s18;s19;s20;s21;s22;s23;/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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000186557</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">117</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H18O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.80778"
                        y3="1.93981"
                        z3="-0.62195"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.04658"
                        y3="-0.54634"
                        z3="-1.76055"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.44383"
                        y3="0.78607"
                        z3="0.22716"/>
                  <atom elementType="C"
                        id="a4"
                        x3="4.23248"
                        y3="-0.44684"
                        z3="-0.2881"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.92807"
                        y3="0.51063"
                        z3="0.14135"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.39368"
                        y3="-0.80945"
                        z3="0.18034"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.80719"
                        y3="-1.7281"
                        z3="0.43959"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.30185"
                        y3="-2.03941"
                        z3="0.2436"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.02945"
                        y3="-0.9915"
                        z3="0.12307"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.90345"
                        y3="0.15323"
                        z3="0.03938"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.06581"
                        y3="1.62683"
                        z3="0.04552"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.85677"
                        y3="1.20221"
                        z3="1.65183"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.33945"
                        y3="1.48034"
                        z3="0.00038"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.33079"
                        y3="-0.01505"
                        z3="-0.01181"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.64143"
                        y3="-2.30632"
                        z3="0.14286"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.90675"
                        y3="-1.33656"
                        z3="0.01811"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.19568"
                        y3="1.13807"
                        z3="-0.09704"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.22749"
                        y3="2.62082"
                        z3="-0.08924"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.01508"
                        y3="-2.47068"
                        z3="0.09511"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.59912"
                        y3="2.45751"
                        z3="-0.13388"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.32006"
                        y3="-1.48461"
                        z3="-0.03154"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.60255"
                        y3="0.94633"
                        z3="-0.14479"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.15677"
                        y3="-0.35219"
                        z3="-0.11132"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.31346"
                        y3="-0.2567"
                        z3="-0.18146"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.02988"
                        y3="-1.60236"
                        z3="1.51555"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.41509"
                        y3="-2.57845"
                        z3="0.08167"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.97354"
                        y3="-2.70838"
                        z3="1.06195"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.16473"
                        y3="-2.63361"
                        z3="-0.68437"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.51526"
                        y3="2.62397"
                        z3="-0.01335"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.95289"
                        y3="1.32475"
                        z3="1.70983"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.39115"
                        y3="2.17419"
                        z3="1.88822"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.52693"
                        y3="0.47138"
                        z3="2.4093"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.00321"
                        y3="-3.19325"
                        z3="0.19708"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.88323"
                        y3="1.57893"
                        z3="-1.54882"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.10778"
                        y3="-0.81476"
                        z3="-1.94343"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.78402"
                        y3="3.62276"
                        z3="-0.12068"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.45079"
                        y3="-3.47684"
                        z3="0.11469"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.26219"
                        y3="3.32801"
                        z3="-0.20029"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.75416"
                        y3="-2.49093"
                        z3="-0.00779"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.25914"
                        y3="1.82195"
                        z3="-0.20903"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.24403"
                        y3="-0.48006"
                        z3="-0.14884"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
               </bondArray>
               <formula concise="C 21 H 18 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.22349999999983</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/C21H18O2/c1-21(23)17-11-14-6-5-12-3-2-4-13-7-8-16(20(14)19(12)13)15(17)9-10-18(21)22/h2-8,11,18,22-23H,9-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,23,22,21,20,18,19,15,8,7,11,17,16,13,6,9,5,4,14,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3/rA:41OOCCC3C3CCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s5;s4;s6s7;s6;s9;s5;s3;s10s11;s10;s9;s14;s14;s13;s15s16;s17s18;s16;s17;s21s22;s4;s7;s7;s8;s8;s11;s12;s12;s12;s15;s1;s2;s18;s19;s20;s21;s22;s23;/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-29145.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=000186557-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">000186557</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000117 0.000031 0.008130 0.002180</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.791680e-07</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">1840.9980621351</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">266</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">624</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">266</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">80</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">80</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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="3.807778"
                                 y3="1.939809"
                                 z3="-0.621949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.046576"
                                 y3="-0.546342"
                                 z3="-1.760551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.443833"
                                 y3="0.786071"
                                 z3="0.227158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.232482"
                                 y3="-0.446842"
                                 z3="-0.288101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.928068"
                                 y3="0.510634"
                                 z3="0.141346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.393682"
                                 y3="-0.809446"
                                 z3="0.180344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.80719"
                                 y3="-1.728102"
                                 z3="0.439589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.301854"
                                 y3="-2.039412"
                                 z3="0.243601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.029445"
                                 y3="-0.991496"
                                 z3="0.123065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.90345"
                                 y3="0.153229"
                                 z3="0.039382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.065812"
                                 y3="1.626826"
                                 z3="0.045518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.856774"
                                 y3="1.202207"
                                 z3="1.651832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.339449"
                                 y3="1.480344"
                                 z3="0.000384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.330788"
                                 y3="-0.015048"
                                 z3="-0.011814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.641428"
                                 y3="-2.306319"
                                 z3="0.142863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.906745"
                                 y3="-1.33656"
                                 z3="0.018109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.195678"
                                 y3="1.138069"
                                 z3="-0.097041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.227485"
                                 y3="2.62082"
                                 z3="-0.08924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.015084"
                                 y3="-2.47068"
                                 z3="0.095114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.599117"
                                 y3="2.45751"
                                 z3="-0.133877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.320059"
                                 y3="-1.484609"
                                 z3="-0.03154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.60255"
                                 y3="0.946329"
                                 z3="-0.144787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.156769"
                                 y3="-0.352193"
                                 z3="-0.111321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.313459"
                                 y3="-0.256696"
                                 z3="-0.181455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.029879"
                                 y3="-1.602361"
                                 z3="1.515549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.415088"
                                 y3="-2.578452"
                                 z3="0.081666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.973543"
                                 y3="-2.708378"
                                 z3="1.061946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.164725"
                                 y3="-2.633612"
                                 z3="-0.684374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.515261"
                                 y3="2.623974"
                                 z3="-0.013352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.952889"
                                 y3="1.324746"
                                 z3="1.709829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.391149"
                                 y3="2.174185"
                                 z3="1.888217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.526935"
                                 y3="0.471379"
                                 z3="2.409298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.00321"
                                 y3="-3.193245"
                                 z3="0.197075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.883226"
                                 y3="1.57893"
                                 z3="-1.548818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.107776"
                                 y3="-0.814757"
                                 z3="-1.943433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.784019"
                                 y3="3.622764"
                                 z3="-0.120676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.450786"
                                 y3="-3.476842"
                                 z3="0.114686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.262193"
                                 y3="3.328013"
                                 z3="-0.200286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.754156"
                                 y3="-2.490931"
                                 z3="-0.007786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.259136"
                                 y3="1.821947"
                                 z3="-0.209032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.244031"
                                 y3="-0.480061"
                                 z3="-0.148835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a35" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 18 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.22349999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H18O2/c1-21(23)17-11-14-6-5-12-3-2-4-13-7-8-16(20(14)19(12)13)15(17)9-10-18(21)22/h2-8,11,18,22-23H,9-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,23,22,21,20,18,19,15,8,7,11,17,16,13,6,9,5,4,14,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3/rA:41OOCCC3C3CCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s5;s4;s6s7;s6;s9;s5;s3;s10s11;s10;s9;s14;s14;s13;s15s16;s17s18;s16;s17;s21s22;s4;s7;s7;s8;s8;s11;s12;s12;s12;s15;s1;s2;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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6.953348 8.091222 10.570540 9.576227 9.121077 4.806943 9.671759 8.268389 7.290542 2.508492 6.010251 0.000000 9.077077 9.726884 8.775248 9.759327 7.314247 7.164903 9.758167 8.501973 5.947724 4.671010 6.333075 9.324522 4.935977 3.462466 6.204002 3.944807 2.176715 4.111783 5.389158 2.735926 3.441901 1.096330 2.178741 10.775030 10.049172 10.631963 8.628492 8.671313 6.824514 10.402629 8.907859 9.266862 7.276114 9.243207 8.942347 4.824668 6.005730 2.501218 4.347001 0.000000 10.349805 10.416267 9.777483 10.477491 8.237043 7.651896 10.145486 8.695846 6.241520 5.381290 7.609898 10.397052 6.223306 3.943156 5.899955 3.449484 3.451591 5.897860 4.680392 4.681340 2.173601 2.174641 1.095398 11.559694 10.468188 10.866149 8.599995 8.696652 8.358230 11.492736 10.199573 10.145002 6.813873 10.428841 9.528321 6.829766 4.841368 4.836883 2.506635 2.504572 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H18O2</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="-3.642628"
                                 y3="1.901943"
                                 z3="0.615264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.851504"
                                 y3="-0.573345"
                                 z3="1.783043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.271606"
                                 y3="0.742246"
                                 z3="-0.222587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-4.045619"
                                 y3="-0.492354"
                                 z3="0.310517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.752817"
                                 y3="0.482544"
                                 z3="-0.141301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.205751"
                                 y3="-0.832637"
                                 z3="-0.168085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.61141"
                                 y3="-1.777587"
                                 z3="-0.404795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.102156"
                                 y3="-2.07201"
                                 z3="-0.212884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.219353"
                                 y3="-1.000186"
                                 z3="-0.115917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.082527"
                                 y3="0.153854"
                                 z3="-0.04956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.901052"
                                 y3="1.608078"
                                 z3="-0.062418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.695603"
                                 y3="1.138172"
                                 z3="-1.649771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.505779"
                                 y3="1.475782"
                                 z3="-0.022706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.511677"
                                 y3="0.000049"
                                 z3="-0.003651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.844054"
                                 y3="-2.309139"
                                 z3="-0.123953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.10037"
                                 y3="-1.316057"
                                 z3="-0.021555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.365662"
                                 y3="1.162409"
                                 z3="0.064201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.383054"
                                 y3="2.625778"
                                 z3="0.049569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.21947"
                                 y3="-2.45959"
                                 z3="-0.081265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.75642"
                                 y3="2.476323"
                                 z3="0.089144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.515291"
                                 y3="-1.449791"
                                 z3="0.022649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.774559"
                                 y3="0.984905"
                                 z3="0.107028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.341274"
                                 y3="-0.308465"
                                 z3="0.085432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.128915"
                                 y3="-0.313944"
                                 z3="0.207173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.840611"
                                 y3="-1.666221"
                                 z3="-1.480972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.209197"
                                 y3="-2.629693"
                                 z3="-0.034242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.771354"
                                 y3="-2.746987"
                                 z3="-1.025268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.954659"
                                 y3="-2.654292"
                                 z3="0.721037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.359932"
                                 y3="2.601414"
                                 z3="-0.012546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.793135"
                                 y3="1.249387"
                                 z3="-1.703631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.240671"
                                 y3="2.111888"
                                 z3="-1.899452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.362368"
                                 y3="0.402045"
                                 z3="-2.40059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.214278"
                                 y3="-3.202784"
                                 z3="-0.164938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.709982"
                                 y3="1.550878"
                                 z3="1.546515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.909236"
                                 y3="-0.830533"
                                 z3="1.964216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.929975"
                                 y3="3.623656"
                                 z3="0.071926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.664885"
                                 y3="-3.461627"
                                 z3="-0.091672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.411274"
                                 y3="3.353926"
                                 z3="0.142385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.959082"
                                 y3="-2.452051"
                                 z3="0.008071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.422863"
                                 y3="1.867535"
                                 z3="0.15808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.429905"
                                 y3="-0.425326"
                                 z3="0.118915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a35" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 18 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.22349999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H18O2/c1-21(23)17-11-14-6-5-12-3-2-4-13-7-8-16(20(14)19(12)13)15(17)9-10-18(21)22/h2-8,11,18,22-23H,9-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,23,22,21,20,18,19,15,8,7,11,17,16,13,6,9,5,4,14,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3/rA:41OOCCC3C3CCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s5;s4;s6s7;s6;s9;s5;s3;s10s11;s10;s9;s14;s14;s13;s15s16;s17s18;s16;s17;s21s22;s4;s7;s7;s8;s8;s11;s12;s12;s12;s15;s1;s2;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6007332 0.1702855 0.1414211</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= 15225 NPrTT= 78352 LenC2= 13430 LenP2D= 43395.</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= 1.46D-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= 257 257 258 258 258 MxSgAt= 41 MxSgA2= 41.</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">-959.944036424281</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.063212499405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.119176075124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.236279342156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.173066842750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.248317420193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012038078038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.264026607235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015709187041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.268907090576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004880483341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.269216251712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000309161136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.269256259648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040007937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.269261502528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005242880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.269625484348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000363981821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.269625956373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000472025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.269626019351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.269626480887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000461535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.269626512691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.269626515248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.269626515742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.269626515846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.269626515824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000022</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">-960.269626516</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.554019564510e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.916490764207e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.159821119105e+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=640284796.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      234532 IEndB=      234532 NGot=   939524096 MDV=   308756249</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   308756249 LenY=   308685052</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=    41.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     42 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=11111111111111111111111111111111111111111</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= 939523416 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=640062393.</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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 1.60D+03 3.37D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 4.53D+02 3.67D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 2.84D+00 1.27D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 1.49D-03 2.56D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 1.88D-07 5.23D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 2.40D-11 6.40D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 9.11D-15 7.17D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 597 with 126 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 252.79 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">390.831 -2.976 248.065 9.957 2.998 119.479</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">877.213 -31.363 557.519 21.429 11.354 200.359</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">PT4840.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-13T15:33:37.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="80">-18.77266 -18.74843 -9.96329 -9.95706 -9.92390 -9.92055 -9.92001 -9.91988 -9.91911 -9.91882 -9.91723 -9.91588 -9.91553 -9.91213 -9.91100 -9.91068 -9.90976 -9.90951 -9.90933 -9.90911 -9.90858 -9.90247 -9.88781 -0.94642 -0.91284 -0.81581 -0.78382 -0.75891 -0.74870 -0.71779 -0.70620 -0.68610 -0.68031 -0.66314 -0.64504 -0.62183 -0.58101 -0.57397 -0.56956 -0.55669 -0.53855 -0.52438 -0.48095 -0.47706 -0.46958 -0.46047 -0.44658 -0.44352 -0.43402 -0.42163 -0.41428 -0.40535 -0.39247 -0.38609 -0.38399 -0.37513 -0.37089 -0.36058 -0.35404 -0.35191 -0.35068 -0.34677 -0.34026 -0.33540 -0.32910 -0.32212 -0.31570 -0.31270 -0.30479 -0.29389 -0.28355 -0.27965 -0.26800 -0.26321 -0.24693 -0.24057 -0.23216 -0.21811 -0.20765 -0.18163</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="186">-0.08876 -0.05827 -0.04227 -0.02059 0.00531 0.02790 0.05578 0.07405 0.07989 0.08721 0.09161 0.10253 0.10388 0.10606 0.11517 0.11641 0.12536 0.12788 0.13052 0.13441 0.14141 0.14245 0.15014 0.15621 0.16204 0.16655 0.17174 0.17873 0.18242 0.18938 0.19207 0.19716 0.20339 0.20669 0.21416 0.21844 0.22437 0.23088 0.23762 0.24383 0.24627 0.25177 0.25885 0.25997 0.27437 0.27808 0.28296 0.29397 0.30290 0.30399 0.31151 0.31651 0.32024 0.32335 0.33124 0.33306 0.33379 0.34184 0.34728 0.34904 0.35053 0.36361 0.36512 0.36893 0.37267 0.37932 0.37978 0.38679 0.39134 0.39493 0.39906 0.40361 0.40638 0.40963 0.41489 0.42185 0.43215 0.43789 0.44128 0.44451 0.45438 0.45948 0.46714 0.47500 0.48144 0.48701 0.50224 0.51483 0.52370 0.53126 0.54451 0.54803 0.55657 0.56435 0.57221 0.59976 0.60482 0.61854 0.62368 0.62990 0.63529 0.63713 0.64654 0.65576 0.66553 0.67461 0.68075 0.70253 0.70938 0.71484 0.73324 0.77076 0.77299 0.78145 0.82950 0.84153 0.86909 0.87631 0.89167 0.89657 0.92731 0.93391 0.94237 0.95220 0.96409 0.96704 0.97836 0.98041 0.99198 1.00244 1.00805 1.01527 1.02364 1.03156 1.04984 1.07886 1.08838 1.10796 1.12050 1.13572 1.14141 1.14951 1.15987 1.16459 1.18491 1.20004 1.20318 1.20972 1.22619 1.24388 1.25967 1.26750 1.29956 1.31541 1.34152 1.36254 1.41594 1.43840 1.44438 1.46535 1.50625 1.71773 1.75545 22.26107 22.47982 22.51155 22.51561 22.55111 22.59307 22.60578 22.61263 22.63743 22.65260 22.65621 22.67644 22.68264 22.69344 22.73557 22.76695 22.76980 22.77952 22.80231 22.80611 22.84721 41.51341 41.56050</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="41">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="41">-0.451553 -0.453209 0.162426 -0.244407 0.220497 0.026384 -0.467331 -0.553447 0.311048 -0.014603 -0.708553 -0.746479 0.523902 -0.002017 -0.452529 0.493301 0.477992 -0.504552 -0.510290 -0.484439 -0.470155 -0.466275 -0.245109 0.258143 0.226262 0.232484 0.239804 0.232778 0.288611 0.231240 0.245231 0.221922 0.245956 0.350174 0.354799 0.247088 0.235255 0.237728 0.243051 0.241705 0.227168</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O 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="23">-0.101379 -0.098409 0.162426 0.013735 0.220497 0.026384 -0.008585 -0.080865 0.311048 -0.014603 -0.419942 -0.048086 0.523902 -0.002017 -0.206573 0.493301 0.477992 -0.257464 -0.275035 -0.246710 -0.227104 -0.224570 -0.017941</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.41201240e-01 -9.04869187e-01 -4.14484587e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.90831203e+02 -2.97580658e+00 2.48065335e+02 9.95737137e+00 2.99789253e+00 1.19478683e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.5404 0.0004 0.0006 0.0008 5.7088 14.0160 46.0150 50.7622 96.5375</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="117">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="117">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="117">46.0120 50.6022 96.5362 134.3445 160.2081 176.9645 193.4646 200.0714 219.0621 235.2659 244.6669 264.7358 291.2941 327.1395 337.3301 371.6302 381.5025 382.0909 419.4114 435.0778 453.3865 476.5033 482.5734 510.3861 511.9637 522.0555 540.2177 546.0607 555.3442 563.3551 576.8497 599.3360 654.4818 666.8362 699.8751 723.0594 740.7023 753.6984 769.1723 781.0951 812.9192 826.8856 834.8029 847.2716 855.5065 868.5507 888.3293 913.0366 914.8974 933.4487 946.4183 967.4532 975.7960 983.1692 985.5284 991.1532 1034.5088 1045.3475 1073.2130 1084.8675 1113.6699 1119.5020 1131.5510 1149.7355 1165.8568 1180.1031 1194.2375 1196.0964 1206.6895 1225.3260 1240.3724 1242.7537 1257.8074 1292.1485 1307.3026 1321.5821 1328.3283 1335.1923 1357.0156 1363.5620 1373.5167 1383.9573 1386.4210 1412.0914 1427.8156 1431.2993 1433.4636 1456.2983 1461.5035 1465.1514 1470.7544 1476.4218 1491.4039 1497.4547 1553.3923 1589.7079 1606.7094 1606.9990 1637.3675 2954.7285 2991.9613 3002.3340 3015.9487 3063.2912 3067.3393 3093.2542 3099.4631 3121.7916 3122.9274 3124.7108 3132.2202 3142.7212 3146.7253 3156.9175 3160.0319 3461.9869 3530.7704</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="117">4.9771 4.3848 4.2947 3.6809 3.6170 3.8988 3.1272 1.1965 3.6281 3.6129 3.6402 5.5616 3.4957 3.7854 3.0460 2.8559 2.5505 1.5621 3.5076 5.6773 3.8883 5.7893 5.0589 5.0195 3.7150 3.6117 3.4497 2.7911 3.0543 4.7156 1.7094 3.9467 4.9494 3.7404 3.7150 2.7819 4.0517 2.6722 1.2513 6.0395 4.6000 1.4713 2.5254 3.1519 2.9687 2.4205 3.0486 1.4765 2.2023 1.6319 2.4596 2.3301 1.3669 3.4482 1.5609 1.4182 2.2035 2.5719 2.3247 1.8909 2.1644 2.2028 1.9966 1.3454 1.2983 1.3118 1.5784 1.4649 1.9822 1.7325 1.5178 1.4579 1.9216 2.2272 1.5509 1.8295 2.3157 1.9430 1.5143 1.3556 2.0707 3.5839 1.2718 2.5207 4.5914 5.1413 2.4631 1.0992 1.1445 3.2206 1.2105 1.2262 4.4960 2.8864 5.1958 7.2354 6.5163 6.8075 7.5225 1.0661 1.0357 1.0730 1.0810 1.1014 1.0882 1.0999 1.0996 1.0861 1.0862 1.0876 1.0917 1.0914 1.0979 1.0989 1.0948 1.0644 1.0652</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="117">0.0062 0.0066 0.0236 0.0391 0.0547 0.0719 0.0690 0.0282 0.1026 0.1178 0.1284 0.2297 0.1748 0.2387 0.2042 0.2324 0.2187 0.1344 0.3635 0.6332 0.4709 0.7745 0.6941 0.7704 0.5737 0.5800 0.5932 0.4903 0.5550 0.8818 0.3351 0.8353 1.2491 0.9800 1.0721 0.8569 1.3097 0.8943 0.4362 2.1710 1.7910 0.5927 1.0369 1.3331 1.2802 1.0758 1.4174 0.7252 1.0861 0.8378 1.2980 1.2850 0.7668 1.9638 0.8932 0.8209 1.3894 1.6559 1.5776 1.3112 1.5816 1.6266 1.5062 1.0478 1.0397 1.0764 1.3263 1.2348 1.7005 1.5326 1.3759 1.3266 1.7912 2.1910 1.5616 1.8827 2.4073 2.0408 1.6430 1.4850 2.3017 4.0444 1.4403 2.9614 5.5150 6.2056 2.9820 1.3735 1.4403 4.0734 1.5428 1.5749 5.8921 3.8135 7.3870 10.7732 9.9111 10.3578 11.8824 5.4839 5.4627 5.6985 5.7935 6.0895 6.0326 6.2008 6.2241 6.2365 6.2415 6.2565 6.3104 6.3509 6.4049 6.4526 6.4412 7.5163 7.8242</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="117">0.0918 0.3155 2.5757 0.7432 2.7991 4.7369 1.9732 0.7582 6.8748 3.2040 3.3155 5.1400 0.5072 2.5994 8.0049 9.8888 12.7682 38.4194 1.5001 5.2763 2.3191 1.7081 4.0821 1.3767 2.0280 8.8241 9.9525 15.8224 7.1979 3.9215 153.7710 34.2016 2.5873 0.2066 2.5414 9.7025 5.7675 36.6730 5.0387 5.9097 3.5699 0.5333 10.4579 37.7086 9.1730 67.0615 4.6578 3.8017 20.2719 42.3107 11.8965 23.7401 0.9634 2.1155 3.3585 0.5581 52.6390 15.0279 38.9059 0.9560 3.5601 3.3991 25.4508 35.3735 14.4970 0.1242 6.7790 20.1767 3.5455 21.7808 13.7258 23.7112 1.8715 9.7859 6.1186 11.5431 14.4800 18.8301 22.1958 48.0892 4.4759 0.4149 26.7200 4.0986 1.1671 3.8706 4.8326 15.8369 8.1934 6.7884 1.1128 12.9385 5.2020 0.9391 0.5216 4.5866 2.9190 11.3289 0.0908 19.0407 17.0646 15.8844 38.2786 28.0391 43.9635 44.0001 17.3730 1.2527 0.3680 4.8829 16.8565 0.3545 32.6262 46.2435 22.4142 32.5341 3.5586</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="41">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="14391">0.06 -0.02 0.12 0.18 -0.06 0.06 -0.01 0.01 0.05 0.04 -0.01 0.09 -0.01 0.01 -0.09 -0.01 0.01 -0.11 -0.02 0.01 0.01 0.00 0.01 -0.11 -0.01 0.01 -0.11 -0.01 0.00 -0.10 0.00 0.01 -0.13 -0.16 0.05 0.10 0.00 0.01 -0.14 -0.01 0.00 -0.02 -0.01 0.00 -0.08 -0.01 0.00 0.05 -0.01 0.00 0.01 0.00 0.01 -0.15 -0.01 0.00 0.00 0.00 0.00 -0.08 -0.02 -0.01 0.17 -0.01 -0.01 0.13 -0.02 -0.01 0.22 0.03 -0.01 0.19 -0.10 0.05 0.03 0.01 0.00 0.03 -0.05 0.06 -0.17 0.06 -0.04 -0.16 0.00 0.01 -0.13 -0.16 0.06 0.22 -0.18 0.06 0.09 -0.24 0.08 0.04 -0.01 0.01 -0.12 0.16 -0.05 0.12 0.20 -0.05 -0.03 0.00 0.01 -0.20 -0.02 0.00 0.03 0.00 0.00 -0.07 -0.02 -0.01 0.24 -0.01 -0.01 0.16 -0.02 -0.02 0.32 -0.01 0.06 -0.17 0.12 0.15 0.10 0.00 -0.02 -0.05 0.03 0.03 0.10 0.00 0.00 -0.03 -0.01 0.00 -0.04 -0.03 -0.03 0.17 -0.01 -0.01 0.01 0.00 0.00 -0.07 -0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 -0.19 -0.09 -0.01 0.00 0.03 -0.01 0.00 -0.01 0.00 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                        <array dataType="xsd:integer" dictRef="x:elementType" size="41">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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