<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        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:run.date">
                  <scalar dataType="xsd:string">23-May-2024</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:nactiveatoms">
                  <scalar dataType="xsd:integer">53</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">53</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(5D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">SP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">b3lyp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">empiricaldispersion=gd3</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(pcm,solvent=ethanol)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scf=maxcyc=512</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="0.13819"
                        y3="-0.72587"
                        z3="0.06658"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.19239"
                        y3="-0.92297"
                        z3="0.80328"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.46182"
                        y3="-0.54606"
                        z3="0.39038"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.98905"
                        y3="-1.56739"
                        z3="2.03647"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.55001"
                        y3="-0.82535"
                        z3="1.22817"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-2.60557"
                        y3="-0.04971"
                        z3="-0.56582"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.07231"
                        y3="-1.85483"
                        z3="2.86741"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.35454"
                        y3="-1.47729"
                        z3="2.45202"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-4.55279"
                        y3="-0.53728"
                        z3="0.9253"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.92641"
                        y3="-2.35645"
                        z3="3.82027"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.12931"
                        y3="-1.31257"
                        z3="1.07665"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.51144"
                        y3="-1.37856"
                        z3="0.97939"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.45489"
                        y3="-1.80607"
                        z3="2.20792"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.23172"
                        y3="-1.95472"
                        z3="2.03458"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.02078"
                        y3="-0.99157"
                        z3="0.10083"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.16962"
                        y3="-2.38926"
                        z3="3.25458"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.56418"
                        y3="-2.45791"
                        z3="3.15799"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.31514"
                        y3="-2.01377"
                        z3="1.98021"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.65741"
                        y3="-2.77948"
                        z3="4.12996"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.14828"
                        y3="-1.48596"
                        z3="-1.26071"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.24762"
                        y3="-0.82527"
                        z3="-2.48619"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.02745"
                        y3="-2.88403"
                        z3="-1.25987"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.23066"
                        y3="-1.54907"
                        z3="-3.68365"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.34141"
                        y3="0.25392"
                        z3="-2.50583"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.00993"
                        y3="-3.59721"
                        z3="-2.45357"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.0525"
                        y3="-3.41471"
                        z3="-0.31465"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.11155"
                        y3="-2.94164"
                        z3="-3.69203"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.31275"
                        y3="-1.01389"
                        z3="-4.62716"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.08257"
                        y3="-4.68087"
                        z3="-2.42788"/>
                  <atom elementType="O"
                        id="a30"
                        x3="0.39954"
                        y3="0.64517"
                        z3="-0.24221"/>
                  <atom elementType="C"
                        id="a31"
                        x3="0.48559"
                        y3="1.53305"
                        z3="0.87827"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.31531"
                        y3="1.30183"
                        z3="1.59451"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.44408"
                        y3="1.40058"
                        z3="1.3966"/>
                  <atom elementType="C"
                        id="a34"
                        x3="0.33544"
                        y3="2.94153"
                        z3="0.36533"/>
                  <atom elementType="C"
                        id="a35"
                        x3="1.30624"
                        y3="3.91547"
                        z3="0.6085"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-0.8045"
                        y3="3.30004"
                        z3="-0.36905"/>
                  <atom elementType="C"
                        id="a37"
                        x3="1.14017"
                        y3="5.22147"
                        z3="0.13812"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.20272"
                        y3="3.65401"
                        z3="1.16619"/>
                  <atom elementType="C"
                        id="a39"
                        x3="-0.96458"
                        y3="4.59933"
                        z3="-0.84215"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.56171"
                        y3="2.54768"
                        z3="-0.57432"/>
                  <atom elementType="C"
                        id="a41"
                        x3="0.00418"
                        y3="5.58584"
                        z3="-0.59338"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.90964"
                        y3="5.96391"
                        z3="0.33725"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.85362"
                        y3="4.85738"
                        z3="-1.41367"/>
                  <atom elementType="C"
                        id="a44"
                        x3="-0.19242"
                        y3="6.99988"
                        z3="-1.08822"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.59006"
                        y3="7.01359"
                        z3="-2.10938"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.90874"
                        y3="7.5425"
                        z3="-0.45731"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.74628"
                        y3="7.56302"
                        z3="-1.07963"/>
                  <atom elementType="C"
                        id="a48"
                        x3="0.0884"
                        y3="-3.72764"
                        z3="-4.98203"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-0.86264"
                        y3="-4.26103"
                        z3="-5.10476"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.22197"
                        y3="-3.07652"
                        z3="-5.85163"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.88277"
                        y3="-4.48388"
                        z3="-5.00119"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.20878"
                        y3="-1.69137"
                        z3="3.08842"/>
                  <atom elementType="H"
                        id="a53"
                        x3="3.13595"
                        y3="-2.90626"
                        z3="3.96586"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a52" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a53" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
               </bondArray>
               <formula concise="C28H24O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">352.2989999999998</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=1/C28H24O/c1-20-11-15-22(16-12-20)19-29-28(23-17-13-21(2)14-18-23)26-9-5-3-7-24(26)25-8-4-6-10-27(25)28/h3-18H,19H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:44,48,8,17,5,14,7,16,3,12,37,39,23,25,35,36,21,22,31,41,27,34,20,4,13,2,11,1,30/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:53nCC3C3C3C3HC3C3HHC3C3C3C3HC3C3HHC3C3C3C3HC3HC3HHOCHHC3C3C3C3HC3HC3HHCHHHCHHHHH/rB:s1;s2;s2;s3;s3;s4;s5s7;s5;s7;s1;s11;s4s11;s12;s12;s13;s14s16;s14;s16;s1;s20;s20;s21;s21;s22;s22;s23s25;s23;s25;s1;s30;s31;s31;s31;s34;s34;s35;s35;s36;s36;s37s39;s37;s39;s41;s44;s44;s44;s27;s48;s48;s48;s8;s17;/rC:.1382,-.7259,.0666;-1.1924,-.923,.8033;-2.4618,-.5461,.3904;-.989,-1.5674,2.0365;-3.55,-.8254,1.2282;-2.6056,-.0497,-.5658;-2.0723,-1.8548,2.8674;-3.3545,-1.4773,2.452;-4.5528,-.5373,.9253;-1.9264,-2.3565,3.8203;1.1293,-1.3126,1.0767;2.5114,-1.3786,.9794;.4549,-1.8061,2.2079;3.2317,-1.9547,2.0346;3.0208,-.9916,.1008;1.1696,-2.3893,3.2546;2.5642,-2.4579,3.158;4.3151,-2.0138,1.9802;.6574,-2.7795,4.13;.1483,-1.486,-1.2607;.2476,-.8253,-2.4862;.0274,-2.884,-1.2599;.2307,-1.5491,-3.6837;.3414,.2539,-2.5058;.0099,-3.5972,-2.4536;-.0525,-3.4147,-.3146;.1115,-2.9416,-3.692;.3127,-1.0139,-4.6272;-.0826,-4.6809,-2.4279;.3995,.6452,-.2422;.4856,1.5331,.8783;-.3153,1.3018,1.5945;1.4441,1.4006,1.3966;.3354,2.9415,.3653;1.3062,3.9155,.6085;-.8045,3.3,-.369;1.1402,5.2215,.1381;2.2027,3.654,1.1662;-.9646,4.5993,-.8421;-1.5617,2.5477,-.5743;.0042,5.5858,-.5934;1.9096,5.9639,.3372;-1.8536,4.8574,-1.4137;-.1924,6.9999,-1.0882;-.5901,7.0136,-2.1094;-.9087,7.5425,-.4573;.7463,7.563,-1.0796;.0884,-3.7276,-4.982;-.8626,-4.261,-5.1048;.222,-3.0765,-5.8516;.8828,-4.4839,-5.0012;-4.2088,-1.6914,3.0884;3.1359,-2.9063,3.9659;</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-155036.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">nprocshared=24</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=41GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=ethano</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/38=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,70=2201,72=4,74=-5,124=31/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=512,38=5,53=4/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=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">Single point</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">12 12 12 12 12 1 12 12 1 1 12 12 12 12 1 12 12 1 1 12 12 12 12 1 12 1 12 1 1 16 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">0 0 0 0 0 1 0 0 1 1 0 0 0 0 1 0 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 1 1 0 0 0 0 1 0 1 0 1 1 0 1 1 1 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="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:integer" dictRef="cc:uniqatoms">53</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>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
               </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="8">NBasis= 782 RedAO= T EigKep= 1.05D-06 NBF= 782</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 771 1.00D-06 EigRej= 9.87D-07 NBFU= 771</array>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0550921586</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">UFF</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Ethanol</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">24.852000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.852593</scalar>
                  </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="C"
                                 id="a1"
                                 x3="0.138191"
                                 y3="-0.725867"
                                 z3="0.066575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.19239"
                                 y3="-0.922973"
                                 z3="0.803279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.46182"
                                 y3="-0.546062"
                                 z3="0.390381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.989054"
                                 y3="-1.567385"
                                 z3="2.036467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.550005"
                                 y3="-0.825345"
                                 z3="1.228172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="-2.605572"
                                 y3="-0.049706"
                                 z3="-0.565817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.07231"
                                 y3="-1.854828"
                                 z3="2.867413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.354538"
                                 y3="-1.477292"
                                 z3="2.452023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-4.552786"
                                 y3="-0.53728"
                                 z3="0.9253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.92641"
                                 y3="-2.356445"
                                 z3="3.820265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.129309"
                                 y3="-1.312565"
                                 z3="1.076646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.511441"
                                 y3="-1.378557"
                                 z3="0.979388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.454892"
                                 y3="-1.806067"
                                 z3="2.207915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.231719"
                                 y3="-1.954722"
                                 z3="2.034584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.020782"
                                 y3="-0.991568"
                                 z3="0.100833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.169619"
                                 y3="-2.389262"
                                 z3="3.254583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.564184"
                                 y3="-2.45791"
                                 z3="3.157989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.315141"
                                 y3="-2.013768"
                                 z3="1.980211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.657413"
                                 y3="-2.779475"
                                 z3="4.129964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.148284"
                                 y3="-1.485957"
                                 z3="-1.260706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.247622"
                                 y3="-0.825272"
                                 z3="-2.486185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.027448"
                                 y3="-2.884034"
                                 z3="-1.259874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.230657"
                                 y3="-1.549073"
                                 z3="-3.683648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.341413"
                                 y3="0.253922"
                                 z3="-2.505831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.009932"
                                 y3="-3.597208"
                                 z3="-2.453572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.052499"
                                 y3="-3.414713"
                                 z3="-0.314649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.111553"
                                 y3="-2.941642"
                                 z3="-3.692034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.312746"
                                 y3="-1.01389"
                                 z3="-4.627155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.082565"
                                 y3="-4.680874"
                                 z3="-2.427875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a30"
                                 x3="0.399539"
                                 y3="0.645167"
                                 z3="-0.242205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="0.485592"
                                 y3="1.533052"
                                 z3="0.878267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.315305"
                                 y3="1.301831"
                                 z3="1.594505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.444079"
                                 y3="1.400584"
                                 z3="1.396601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="0.335436"
                                 y3="2.941534"
                                 z3="0.365327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="1.306241"
                                 y3="3.915466"
                                 z3="0.6085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-0.804495"
                                 y3="3.30004"
                                 z3="-0.369046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="1.140174"
                                 y3="5.221469"
                                 z3="0.138118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.202721"
                                 y3="3.654014"
                                 z3="1.166186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="-0.964581"
                                 y3="4.599335"
                                 z3="-0.842151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.561713"
                                 y3="2.547675"
                                 z3="-0.574322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="0.004178"
                                 y3="5.585844"
                                 z3="-0.593378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.909636"
                                 y3="5.963905"
                                 z3="0.337249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.853622"
                                 y3="4.857382"
                                 z3="-1.413673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a44"
                                 x3="-0.192422"
                                 y3="6.999881"
                                 z3="-1.088222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.590055"
                                 y3="7.013591"
                                 z3="-2.109379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.90874"
                                 y3="7.542498"
                                 z3="-0.457308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.746275"
                                 y3="7.563017"
                                 z3="-1.079634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a48"
                                 x3="0.088404"
                                 y3="-3.727642"
                                 z3="-4.982028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-0.862639"
                                 y3="-4.261032"
                                 z3="-5.104758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.221966"
                                 y3="-3.076524"
                                 z3="-5.85163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="0.88277"
                                 y3="-4.483884"
                                 z3="-5.001193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.208785"
                                 y3="-1.691369"
                                 z3="3.08842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="3.135951"
                                 y3="-2.906256"
                                 z3="3.965862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a52" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a53" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a35 a38" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a36 a40" order="S"/>
                           <bond atomRefs2="a37 a42" order="S"/>
                           <bond atomRefs2="a37 a41" order="S"/>
                           <bond atomRefs2="a39 a43" order="S"/>
                           <bond atomRefs2="a39 a41" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                           <bond atomRefs2="a44 a45" order="S"/>
                           <bond atomRefs2="a44 a46" order="S"/>
                           <bond atomRefs2="a44 a47" order="S"/>
                           <bond atomRefs2="a48 a49" order="S"/>
                           <bond atomRefs2="a48 a51" order="S"/>
                           <bond atomRefs2="a48 a50" order="S"/>
                        </bondArray>
                        <formula concise="C28H24O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">352.2989999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C28H24O/c1-20-11-15-22(16-12-20)19-29-28(23-17-13-21(2)14-18-23)26-9-5-3-7-24(26)25-8-4-6-10-27(25)28/h3-18H,19H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:44,48,8,17,5,14,7,16,3,12,37,39,23,25,35,36,21,22,31,41,27,34,20,4,13,2,11,1,30/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:53nCC3C3C3C3HC3C3HHC3C3C3C3HC3C3HHC3C3C3C3HC3HC3HHOCHHC3C3C3C3HC3HC3HHCHHHCHHHHH/rB:s1;s2;s2;s3;s3;s4;s5s7;s5;s7;s1;s11;s4s11;s12;s12;s13;s14s16;s14;s16;s1;s20;s20;s21;s21;s22;s22;s23s25;s23;s25;s1;s30;s31;s31;s31;s34;s34;s35;s35;s36;s36;s37s39;s37;s39;s41;s44;s44;s44;s27;s48;s48;s48;s8;s17;/rC:.1382,-.7259,.0666;-1.1924,-.923,.8033;-2.4618,-.5461,.3904;-.9891,-1.5674,2.0365;-3.55,-.8253,1.2282;-2.6056,-.0497,-.5658;-2.0723,-1.8548,2.8674;-3.3545,-1.4773,2.452;-4.5528,-.5373,.9253;-1.9264,-2.3564,3.8203;1.1293,-1.3126,1.0766;2.5114,-1.3786,.9794;.4549,-1.8061,2.2079;3.2317,-1.9547,2.0346;3.0208,-.9916,.1008;1.1696,-2.3893,3.2546;2.5642,-2.4579,3.158;4.3151,-2.0138,1.9802;.6574,-2.7795,4.13;.1483,-1.486,-1.2607;.2476,-.8253,-2.4862;.0274,-2.884,-1.2599;.2307,-1.5491,-3.6836;.3414,.2539,-2.5058;.0099,-3.5972,-2.4536;-.0525,-3.4147,-.3146;.1116,-2.9416,-3.692;.3127,-1.0139,-4.6272;-.0826,-4.6809,-2.4279;.3995,.6452,-.2422;.4856,1.5331,.8783;-.3153,1.3018,1.5945;1.4441,1.4006,1.3966;.3354,2.9415,.3653;1.3062,3.9155,.6085;-.8045,3.3,-.369;1.1402,5.2215,.1381;2.2027,3.654,1.1662;-.9646,4.5993,-.8422;-1.5617,2.5477,-.5743;.0042,5.5858,-.5934;1.9096,5.9639,.3372;-1.8536,4.8574,-1.4137;-.1924,6.9999,-1.0882;-.5901,7.0136,-2.1094;-.9087,7.5425,-.4573;.7463,7.563,-1.0796;.0884,-3.7276,-4.982;-.8626,-4.261,-5.1048;.222,-3.0765,-5.8516;.8828,-4.4839,-5.0012;-4.2088,-1.6914,3.0884;3.136,-2.9063,3.9659;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1940848 0.1184409 0.1006452</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= 765 770 775 775 778 MxSgAt= 53 MxSgA2= 53.</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">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">-1156.34981027646</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.66528223453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.315471958070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.99281607153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.327533837000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.00684792379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014031852260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.02236485779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015516933994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.02279931931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000434461526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.02284033580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041016485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.02284262227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002286466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.02284289218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000269918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.02284290955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.02284291240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.02284291255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.02284291256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.02284291267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000115</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">-1157.02284291</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.151542677702e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.816138261843e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.943361614247e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=     2263829 IEndB=     2263829 NGot=  5502926848 MDV=  5501584720</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  5501584720 LenY=  5500926188</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 512 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6886S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-05-23T11:01:48.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="95">-10.18918 -10.18870 -10.18782 -10.18758 -10.18684 -10.18655 -10.18651 -10.18607 -10.18600 -10.18576 -10.18566 -10.18513 -10.18490 -10.18484 -10.17953 -10.17887 -10.17824 -10.17663 -10.17659 -10.17591 -10.17565 -10.17502 -10.16831 -10.16773 -1.05119 -0.90036 -0.86734 -0.86386 -0.85842 -0.81564 -0.79324 -0.78348 -0.76757 -0.75626 -0.75113 -0.75004 -0.72884 -0.72795 -0.70116 -0.66970 -0.65776 -0.64107 -0.61583 -0.61120 -0.60035 -0.59784 -0.58814 -0.57972 -0.57128 -0.53341 -0.52251 -0.51009 -0.50432 -0.49621 -0.48398 -0.47872 -0.46323 -0.46054 -0.45794 -0.45548 -0.44570 -0.44363 -0.43754 -0.43428 -0.42938 -0.42457 -0.42419 -0.42316 -0.42209 -0.41811 -0.40422 -0.39258 -0.38721 -0.38531 -0.38080 -0.37801 -0.36879 -0.36054 -0.35874 -0.35855 -0.35254 -0.34907 -0.34580 -0.34318 -0.34127 -0.32186 -0.29911 -0.28505 -0.26841 -0.26636 -0.26089 -0.25934 -0.24599 -0.24477 -0.22980</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="671">-0.05485 -0.04388 -0.02374 -0.02189 -0.01942 -0.01808 -0.00781 -0.00118 0.00822 0.01011 0.01111 0.01664 0.02045 0.02310 0.02738 0.02930 0.03023 0.03561 0.04112 0.04416 0.04664 0.04803 0.05070 0.05259 0.05419 0.05694 0.06108 0.06183 0.06504 0.06801 0.07422 0.07693 0.08218 0.08522 0.09001 0.09118 0.09330 0.09492 0.09834 0.09954 0.10002 0.10417 0.10749 0.11221 0.11843 0.11956 0.12042 0.12383 0.12559 0.12755 0.13093 0.13402 0.13663 0.13716 0.14076 0.14404 0.14537 0.14842 0.15236 0.15422 0.15565 0.15776 0.15803 0.16053 0.16268 0.16365 0.16680 0.16785 0.17196 0.17288 0.17577 0.17703 0.17873 0.18239 0.18416 0.18669 0.18848 0.19197 0.19450 0.19803 0.19960 0.20240 0.20413 0.20558 0.20679 0.20834 0.21153 0.21250 0.21396 0.21676 0.21729 0.22128 0.22141 0.22541 0.22797 0.23011 0.23335 0.23483 0.23660 0.23717 0.23912 0.24091 0.24283 0.24359 0.24560 0.24682 0.24964 0.25151 0.25534 0.25612 0.25811 0.25963 0.26463 0.26591 0.26613 0.26893 0.26945 0.27397 0.27538 0.27640 0.27730 0.28186 0.28327 0.28655 0.28957 0.29149 0.29619 0.30139 0.30267 0.30644 0.30995 0.31089 0.31303 0.31496 0.31706 0.32203 0.32491 0.32973 0.33200 0.33282 0.33648 0.34317 0.34578 0.35049 0.35529 0.35735 0.36302 0.36454 0.36673 0.37021 0.37266 0.37753 0.38309 0.38897 0.39588 0.40241 0.40524 0.41157 0.41682 0.42149 0.43059 0.44021 0.44574 0.44693 0.45090 0.45800 0.46351 0.47489 0.47722 0.48516 0.49162 0.49728 0.50423 0.50965 0.51879 0.52155 0.52513 0.53446 0.53626 0.53973 0.54052 0.55242 0.55408 0.55548 0.56035 0.56324 0.56662 0.56777 0.56858 0.57508 0.57839 0.58387 0.58635 0.58752 0.58890 0.59907 0.60329 0.60569 0.60669 0.61665 0.61704 0.62276 0.62800 0.63494 0.63888 0.64172 0.64498 0.64769 0.65293 0.65336 0.65500 0.65708 0.66224 0.66435 0.67268 0.67838 0.68230 0.68306 0.68862 0.68897 0.69131 0.69470 0.69800 0.70197 0.70423 0.70656 0.70865 0.71280 0.71595 0.71965 0.72134 0.72521 0.72661 0.73090 0.73554 0.74047 0.74335 0.74679 0.75330 0.75493 0.76181 0.76332 0.76662 0.76771 0.77274 0.77576 0.78051 0.78346 0.79419 0.79905 0.80004 0.80550 0.81312 0.81521 0.82573 0.82742 0.83632 0.83708 0.84009 0.84476 0.85444 0.86079 0.86298 0.87139 0.87533 0.87727 0.88328 0.88674 0.89015 0.89688 0.90258 0.90860 0.91170 0.91408 0.92233 0.92947 0.94344 0.94692 0.95652 0.96171 0.96519 0.97002 0.97815 0.98619 0.99419 0.99648 1.00073 1.00573 1.00747 1.00871 1.01548 1.01692 1.02819 1.03093 1.03643 1.03883 1.04107 1.04784 1.05310 1.05525 1.06656 1.07059 1.07525 1.08131 1.08760 1.08815 1.09348 1.10016 1.10410 1.11102 1.12440 1.12857 1.13455 1.13898 1.14666 1.15297 1.16295 1.16976 1.18641 1.20160 1.20838 1.23875 1.25085 1.27545 1.28884 1.30840 1.31525 1.32186 1.32814 1.33727 1.33800 1.35690 1.36326 1.36444 1.36837 1.38501 1.38991 1.39814 1.40813 1.43094 1.44492 1.46102 1.46272 1.46860 1.47193 1.48170 1.48294 1.49473 1.50011 1.50406 1.50997 1.51620 1.52099 1.52575 1.52980 1.53242 1.54115 1.54510 1.54715 1.55152 1.55721 1.55862 1.56061 1.56631 1.57054 1.57242 1.58600 1.58724 1.59141 1.59817 1.60333 1.60795 1.61319 1.62259 1.62616 1.62942 1.63222 1.63682 1.64422 1.65616 1.66441 1.68089 1.68678 1.68846 1.69274 1.70229 1.70662 1.70949 1.71797 1.72415 1.72818 1.73484 1.74271 1.74507 1.75235 1.76117 1.76469 1.76757 1.77510 1.78453 1.78675 1.78898 1.79387 1.79867 1.80808 1.81785 1.81894 1.82783 1.83882 1.84391 1.85064 1.85320 1.86339 1.86913 1.88185 1.89349 1.90033 1.90335 1.91221 1.91547 1.92048 1.92792 1.93129 1.93727 1.93827 1.94558 1.94940 1.95366 1.95489 1.96477 1.97215 1.97407 1.98237 1.98813 1.99254 1.99574 2.00276 2.00513 2.00663 2.01280 2.01529 2.03847 2.04044 2.05523 2.06557 2.06995 2.08283 2.08704 2.09405 2.09717 2.10676 2.11450 2.11732 2.12472 2.13057 2.13608 2.16390 2.16928 2.17610 2.18895 2.19164 2.21001 2.23134 2.24247 2.25483 2.26730 2.27581 2.28418 2.29358 2.30266 2.31425 2.32158 2.32442 2.33784 2.35884 2.36261 2.37891 2.39336 2.39956 2.40752 2.41026 2.41120 2.41633 2.42218 2.42927 2.43505 2.43769 2.44507 2.44948 2.46225 2.47018 2.47103 2.49657 2.50752 2.52640 2.54233 2.54408 2.56602 2.56924 2.57914 2.58371 2.58811 2.60742 2.62345 2.63736 2.64318 2.64711 2.65297 2.66365 2.67321 2.68614 2.69636 2.70358 2.71310 2.71794 2.72038 2.72214 2.72696 2.73088 2.73860 2.74287 2.74755 2.74994 2.75551 2.76156 2.76240 2.76665 2.77590 2.77718 2.78116 2.78294 2.79658 2.80551 2.81026 2.81311 2.82190 2.82946 2.83235 2.83820 2.84150 2.84535 2.85346 2.85955 2.86375 2.87447 2.87735 2.88740 2.89557 2.89904 2.90558 2.90757 2.93133 2.93404 2.93732 2.94089 2.94547 2.95040 2.95334 2.96332 2.97388 2.97695 2.99147 2.99745 3.01880 3.03288 3.03638 3.06680 3.08823 3.10514 3.12054 3.12913 3.14901 3.16150 3.17701 3.19446 3.19875 3.20288 3.22345 3.23196 3.24811 3.25707 3.26273 3.28495 3.29148 3.32354 3.37390 3.39267 3.40165 3.41801 3.42736 3.43048 3.43641 3.44863 3.50796 3.51162 3.52361 3.55079 3.56108 3.58357 3.58946 3.60493 3.62065 3.64550 3.65974 3.66791 3.72257 3.73019 3.74815 3.78751 3.79400 3.81444 3.82412 3.83447 3.84471 3.91367 3.99734 4.01479 4.02562 4.02903 4.05455 4.08439 4.11604 4.15669 4.16776 4.17609 4.18312 4.20697 4.22630 4.25860 4.30357 4.32419 4.39605 4.41041 4.43076 4.58852 4.83218 4.85068 4.86154 4.86387 5.20903 5.46716 5.73480 23.57269 23.60822 23.65463 23.72881 23.87640 23.91475 23.92830 23.93090 23.95023 23.95349 23.96092 23.98436 23.99055 23.99432 23.99729 24.00174 24.06840 24.06994 24.07245 24.08675 24.08983 24.09803 24.10321 24.11608 24.17551 24.17872 24.18221 24.18636 50.00945</array>
                  </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="53">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="53">C C C C C H C C H H C C C C H C C H H C C C C H C H C H H O C H H C C C C H C H C H H C H H H C H H H H H</array>
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                              <atomArray count="28.0 24.0 1.0" elementType="C H O"/>
                           </formula>
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</module>
