<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000299159</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="2.90944"
                        y3="-2.77721"
                        z3="0.64172"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.33065"
                        y3="-1.86079"
                        z3="1.98467"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.21545"
                        y3="-0.71692"
                        z3="-0.52711"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.05383"
                        y3="0.3103"
                        z3="-1.26928"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.16608"
                        y3="-0.94752"
                        z3="-1.11547"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.26209"
                        y3="1.63578"
                        z3="-0.77217"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.94125"
                        y3="-2.08329"
                        z3="-0.42023"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.33402"
                        y3="2.3822"
                        z3="-1.33228"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.47589"
                        y3="2.2833"
                        z3="0.28034"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.19431"
                        y3="-1.49449"
                        z3="-0.26022"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.7199"
                        y3="-0.10088"
                        z3="-2.42034"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.45747"
                        y3="-0.65988"
                        z3="-2.4282"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.00314"
                        y3="3.42449"
                        z3="0.93813"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.48028"
                        y3="-1.74627"
                        z3="-0.80646"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.00257"
                        y3="1.93339"
                        z3="-2.49939"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.66614"
                        y3="0.71978"
                        z3="-3.06273"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.80209"
                        y3="3.59231"
                        z3="-0.68567"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.6904"
                        y3="-2.19285"
                        z3="0.87799"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.20866"
                        y3="4.05271"
                        z3="0.44067"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.83667"
                        y3="1.87767"
                        z3="0.63724"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.9751"
                        y3="-1.78902"
                        z3="1.12431"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.75301"
                        y3="-0.90871"
                        z3="-2.96634"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.74025"
                        y3="-1.44314"
                        z3="-2.18165"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.3125"
                        y3="4.00461"
                        z3="2.03376"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.5076"
                        y3="-2.29712"
                        z3="0.02479"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.51412"
                        y3="2.46768"
                        z3="1.68914"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.97649"
                        y3="-2.31404"
                        z3="1.90185"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-0.92192"
                        y3="3.5197"
                        z3="2.42024"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.26119"
                        y3="-2.57609"
                        z3="1.34521"/>
                  <atom elementType="C"
                        id="a30"
                        x3="3.79515"
                        y3="-3.0171"
                        z3="1.78237"/>
                  <atom elementType="C"
                        id="a31"
                        x3="3.3272"
                        y3="-4.2350"
                        z3="2.5508"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.0814"
                        y3="-0.3438"
                        z3="0.53538"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.20463"
                        y3="-2.91889"
                        z3="-0.46461"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.62083"
                        y3="-2.26347"
                        z3="-1.28163"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.5335"
                        y3="-1.09544"
                        z3="-2.83092"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.70935"
                        y3="-0.22606"
                        z3="-3.09266"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.78197"
                        y3="2.55303"
                        z3="-2.93962"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.1457"
                        y3="0.37419"
                        z3="-3.97687"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.66568"
                        y3="4.09626"
                        z3="-1.11861"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.59147"
                        y3="4.92233"
                        z3="0.97355"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.34939"
                        y3="1.11571"
                        z3="0.05013"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.99236"
                        y3="-1.5845"
                        z3="1.56685"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.93678"
                        y3="-0.66459"
                        z3="-4.01191"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.73236"
                        y3="-1.64193"
                        z3="-2.58323"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.76333"
                        y3="4.84579"
                        z3="2.55821"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.4859"
                        y3="-2.48762"
                        z3="-0.41361"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.51519"
                        y3="2.12878"
                        z3="1.9538"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.80398"
                        y3="-2.53579"
                        z3="2.95437"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.45171"
                        y3="3.95294"
                        z3="3.26621"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.03603"
                        y3="-2.99572"
                        z3="1.98456"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.76031"
                        y3="-3.1689"
                        z3="1.26565"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.81929"
                        y3="-2.1042"
                        z3="2.40398"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.05183"
                        y3="-4.52675"
                        z3="3.31999"/>
                  <atom elementType="H"
                        id="a54"
                        x3="2.36953"
                        y3="-4.04039"
                        z3="3.05732"/>
                  <atom elementType="H"
                        id="a55"
                        x3="3.1754"
                        y3="-5.0970"
                        z3="1.88891"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
               </bondArray>
               <formula concise="C29H24O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">380.3090999999997</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/C29H24O2/c1-2-31-28(30)19-27(25-15-7-11-20-9-3-5-13-23(20)25)26-16-8-12-22-18-17-21-10-4-6-14-24(21)29(22)26/h3-18,27H,2,19H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,30,29,28,27,26,22,16,25,24,23,15,21,20,12,11,19,17,7,14,13,8,10,9,5,4,3,18,6,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.3,29.3,30.1/rA:55OO1CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6;s6;s5;s4;s5;s9;s10;s8;s11s15;s8;s1s2s7;s13s17;s9;s10;s12;s14s22;s13;s14;s20;s21;s24s26;s25s27;s1;s30;s3;s7;s7;s11;s12;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s30;s31;s31;s31;/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-12952.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=000299159.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">000299159</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 28 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">18 30 18 4 5 7 32 6 11 10 12 8 9 18 33 34 15 17 13 20 14 21 16 35 22 36 19 24 23 25 16 37 38 19 39 40 26 41 27 42 23 43 44 28 45 29 46 28 47 29 48 49 50 31 51 52 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.3724 1.4639 1.2101 1.5195 1.5192 1.5509 1.1341 1.4309 1.392 1.445 1.3751 1.4212 1.4646 1.5029 1.1148 1.1119 1.4179 1.4497 1.4188 1.4194 1.4197 1.4324 1.4077 1.092 1.4248 1.0906 1.4475 1.4191 1.432 1.4317 1.3796 1.0887 1.0886 1.3538 1.0896 1.0894 1.3833 1.09 1.3722 1.097 1.3697 1.0893 1.0886 1.3814 1.089 1.3719 1.0888 1.4114 1.0895 1.4244 1.0894 1.0881 1.0887 1.5142 1.1052 1.1047 1.0963 1.1007 1.0973</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="100">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 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">18 4 4 4 5 5 7 3 3 6 3 3 10 4 4 8 3 3 3 18 18 33 6 6 15 6 6 13 5 5 14 4 4 16 5 5 22 9 9 19 10 10 23 8 8 16 11 11 15 8 8 19 1 1 2 13 13 17 9 9 26 10 10 27 12 12 23 14 14 22 13 13 28 14 14 29 20 20 28 21 21 29 24 24 26 25 25 27 1 1 1 31 31 51 30 30 30 53 53 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">30 5 7 32 7 32 32 6 11 11 10 12 12 8 9 9 18 33 34 33 34 34 15 17 17 13 20 20 14 21 21 16 35 35 22 36 36 19 24 24 23 25 25 16 37 37 15 38 38 19 39 39 2 7 7 17 40 40 26 41 41 27 42 42 23 43 43 22 44 44 28 45 45 29 46 46 28 47 47 29 48 48 26 49 49 27 50 50 31 51 52 51 52 52 53 54 55 54 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="100">118.2333 114.5317 111.7803 107.4816 108.5754 107.7758 106.2978 122.4695 117.9181 119.4241 118.3817 122.0509 119.5662 117.3461 125.5259 117.1216 110.9191 110.3892 112.0503 108.0062 110.6551 104.5692 120.915 120.407 118.6279 119.2934 123.4171 117.1889 118.9454 122.755 118.2987 121.7901 119.8847 118.3028 121.1133 121.2971 117.5877 119.9488 120.3898 119.5517 119.7626 119.6568 120.5802 119.9707 119.3562 120.6727 119.3677 119.6218 120.9782 120.8935 117.6954 121.3801 122.5723 108.9722 128.4467 120.2241 118.0982 121.6288 121.4785 119.9529 118.5144 120.9766 119.2539 119.7684 120.4755 118.4775 121.047 120.1267 118.7544 121.1185 120.4897 119.0842 120.4216 120.5428 118.5712 120.8859 120.4208 120.1342 119.4426 120.4735 120.6493 118.8772 119.4506 120.8516 119.6839 120.0467 121.0503 118.9028 109.8912 100.753 108.4352 113.3699 112.6977 110.946 111.4593 111.1134 111.6212 107.4129 107.794 107.2233</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="149">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 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="149">30 30 18 18 18 5 5 7 7 32 32 4 4 7 7 32 32 4 4 4 5 5 5 32 32 32 3 3 11 11 3 3 6 6 3 3 12 12 3 3 10 10 4 4 9 9 4 4 8 8 3 3 33 33 34 34 6 6 17 17 6 6 15 15 6 6 20 20 6 6 13 13 5 5 21 21 5 5 14 14 4 4 35 35 5 5 36 36 9 9 24 24 9 9 19 19 10 10 25 25 10 10 23 23 8 8 37 37 8 8 39 39 9 9 41 41 10 10 42 42 12 12 43 43 13 13 45 45 14 14 46 46 20 20 47 47 21 21 48 48 1 1 1 51 51 51 52 52 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="149">1 1 1 1 1 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 30 30 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="149">18 18 30 30 30 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 11 11 11 11 10 10 10 10 12 12 12 12 8 8 8 8 9 9 9 9 18 18 18 18 18 18 15 15 15 15 17 17 17 17 13 13 13 13 20 20 20 20 14 14 14 14 21 21 21 21 16 16 16 16 22 22 22 22 19 19 19 19 24 24 24 24 23 23 23 23 25 25 25 25 16 16 16 16 19 19 19 19 26 26 26 26 27 27 27 27 23 23 23 23 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 29 31 31 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="149">2 7 31 51 52 6 11 6 11 6 11 10 12 10 12 10 12 18 33 34 18 33 34 18 33 34 8 9 8 9 16 35 16 35 14 21 14 21 22 36 22 36 15 17 15 17 13 20 13 20 1 2 1 2 1 2 16 37 16 37 19 39 19 39 19 24 19 24 26 41 26 41 23 25 23 25 27 42 27 42 15 38 15 38 23 43 23 43 17 40 17 40 28 45 28 45 22 44 22 44 29 46 29 46 11 38 11 38 13 40 13 40 28 47 28 47 29 48 29 48 14 44 14 44 26 49 26 49 27 50 27 50 24 49 24 49 25 50 25 50 53 54 55 53 54 55 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="149">0.6941 -178.3088 77.4262 -162.7004 -46.1577 103.9183 -81.1014 -132.0645 42.9158 -15.7894 159.1909 -157.6509 22.7462 76.6409 -102.9619 -38.1076 142.2896 94.2105 -146.1115 -30.0018 -138.491 -18.813 97.2966 -22.7813 96.8967 -146.9937 163.1093 -15.9376 -11.7982 169.1549 -170.7272 7.5212 4.411 -177.3406 -178.4332 1.9211 1.1798 -178.4659 178.7476 -1.7578 -0.8507 178.6439 11.5751 -165.8161 -169.2964 13.3124 162.2368 -21.5153 -16.8121 159.4358 -138.6316 42.4413 100.2751 -78.652 -13.6288 167.4441 -3.72 176.5143 173.7168 -6.049 -1.6919 176.3083 -179.1421 -1.1419 8.9899 -174.8343 -167.4896 8.6862 176.2424 -6.4747 -7.4363 169.8466 -0.6682 179.5489 178.9934 -0.7895 -179.691 0.6848 0.6611 -178.9632 3.7574 -178.2865 -174.5178 3.4384 -0.0139 -179.9974 -179.5266 0.4899 2.9871 -179.517 -173.2209 4.2751 -4.136 176.6241 172.0549 -7.1849 -0.183 -179.9441 179.5979 -0.1632 0.3667 -179.7092 -179.4144 0.5097 -4.0959 177.9765 175.6667 -2.2609 -6.7481 175.8462 175.326 -2.0797 1.5084 -179.0661 -175.8125 3.613 -0.0945 -179.9842 179.5278 -0.3619 0.5386 -179.7061 -179.4783 0.277 -2.0371 179.3257 177.1925 -1.4447 0.2117 -179.9545 -179.7107 0.1231 3.3739 -177.9728 -176.0556 2.5978 -0.3516 179.8111 179.5401 -0.2973 171.5839 -68.6493 50.9858 59.7145 179.4813 -60.8836 -67.3609 52.4058 172.0409</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="149">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">318</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">330</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">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 27495 NPrTT= 141438 LenC2= 23559 LenP2D= 71845.</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= 358 RedAO= T EigKep= 3.04D-04 NBF= 358</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358</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 19 out of a maximum of 318</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=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="308">2.63818 2.83073 2.36938 2.91362 2.91185 2.96230 2.08738 2.74410 2.66790 2.74358 2.64695 2.74491 2.79161 2.86899 2.09142 2.07856 2.69569 2.73301 2.73855 2.70728 2.74397 2.71804 2.67753 2.06737 2.70028 2.06775 2.72801 2.69983 2.70942 2.71092 2.63617 2.07179 2.06924 2.60133 2.07176 2.07160 2.65132 2.05750 2.64049 2.06912 2.63314 2.07011 2.07218 2.64347 2.07252 2.63726 2.07252 2.68559 2.07027 2.70142 2.07022 2.06991 2.07010 2.89334 2.08189 2.08640 2.08994 2.08415 2.08582 2.03168 2.00781 1.96253 1.86400 1.88682 1.90862 1.82469 2.15535 2.05044 2.07439 2.09581 2.11227 2.07419 2.04442 2.19646 2.04190 1.94727 1.88305 1.96925 1.87413 1.92310 1.86206 2.11414 2.10804 2.06047 2.08227 2.16872 2.03069 2.08024 2.14713 2.05575 2.14526 2.07993 2.05746 2.12559 2.08103 2.07649 2.10009 2.10204 2.07961 2.08831 2.08702 2.10784 2.10150 2.07219 2.10940 2.07498 2.09490 2.11218 2.11630 2.05828 2.10818 2.15590 1.94274 2.18449 2.09947 2.07002 2.11265 2.13165 2.09969 2.04947 2.11782 2.09434 2.07093 2.09938 2.08257 2.10124 2.09852 2.07657 2.10807 2.11624 2.06611 2.10052 2.11287 2.06871 2.10160 2.10584 2.08116 2.09608 2.10404 2.09073 2.08841 2.07447 2.10641 2.10169 2.08876 2.10241 2.09200 1.93307 1.80651 1.89139 1.95774 1.94431 1.92521 1.91481 1.93313 1.93633 1.88729 1.88875 1.90231 0.01153 -3.11945 1.50003 -2.68175 -0.63766 1.69745 -1.52840 -2.41559 0.64175 -0.42389 2.63345 -2.76020 0.42808 1.31356 -1.78134 -0.66326 2.52502 1.09387 -3.13473 -1.08222 -2.95378 -0.89920 1.15331 -0.92170 1.13289 -3.09779 2.90823 -0.20145 -0.14802 3.02548 -3.01425 0.09146 0.04712 -3.13035 -3.07926 0.07552 0.01665 -3.11174 3.08377 -0.07112 -0.01171 3.11659 0.14691 -2.95886 -3.02370 0.15371 2.90722 -0.29551 -0.20251 2.87795 -2.34069 0.81173 1.88255 -1.24822 -0.13901 3.01341 -0.03971 3.11621 3.06701 -0.06025 -0.00422 3.10625 -3.11107 -0.00060 0.10875 -3.09094 -2.97646 0.10703 3.11334 -0.10428 -0.08775 2.97783 -0.00757 3.13891 3.12152 -0.01519 3.14026 0.01375 0.01169 -3.11482 0.06398 -3.12793 -3.04217 0.04911 -0.00290 3.13898 -3.13123 0.01065 0.04517 3.13808 -3.03907 0.05385 -0.04869 3.11972 3.03548 -0.07929 -0.00698 -3.14118 3.12966 -0.00454 0.00682 -3.13857 -3.12982 0.00797 -0.06709 3.12533 3.05986 -0.03090 -0.09871 3.09276 3.07489 -0.01682 0.00794 3.13356 -3.05971 0.06591 0.00045 -3.13734 3.12716 -0.01063 0.01235 -3.13677 -3.12953 0.00453 -0.03461 -3.13855 3.07964 -0.02431 0.00556 3.14110 -3.13216 0.00337 0.05547 -3.12367 -3.07001 0.03403 -0.00932 3.13829 3.12848 -0.00709 3.05542 -1.14560 0.96945 1.04663 3.12879 -1.03934 -1.12120 0.96096 3.07601</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000065 0.000006 0.004475 0.000873</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">-2.848349e-08</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="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 28 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">18 30 18 4 5 7 32 6 11 10 12 8 9 18 33 34 15 17 13 20 14 21 16 35 22 36 19 24 23 25 16 37 38 19 39 40 26 41 27 42 23 43 44 28 45 29 46 28 47 29 48 49 50 31 51 52 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.3959 1.498 1.2539 1.5419 1.5409 1.5676 1.1046 1.4521 1.4118 1.4518 1.4007 1.4525 1.4773 1.5182 1.1067 1.0999 1.4265 1.4463 1.4492 1.4326 1.452 1.4383 1.4169 1.094 1.4289 1.0942 1.4436 1.4287 1.4338 1.4345 1.395 1.0963 1.095 1.3766 1.0963 1.0962 1.403 1.0888 1.3973 1.0949 1.3934 1.0955 1.0966 1.3989 1.0967 1.3956 1.0967 1.4211 1.0955 1.4295 1.0955 1.0954 1.0954 1.5311 1.1017 1.1041 1.106 1.1029 1.1038</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="100">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 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">18 4 4 4 5 5 7 3 3 6 3 3 10 4 4 8 3 3 3 18 18 33 6 6 15 6 6 13 5 5 14 4 4 16 5 5 22 9 9 19 10 10 23 8 8 16 11 11 15 8 8 19 1 1 2 13 13 17 9 9 26 10 10 27 12 12 23 14 14 22 13 13 28 14 14 29 20 20 28 21 21 29 24 24 26 25 25 27 1 1 1 31 31 51 30 30 30 53 53 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">30 5 7 32 7 32 32 6 11 11 10 12 12 8 9 9 18 33 34 33 34 34 15 17 17 13 20 20 14 21 21 16 35 35 22 36 36 19 24 24 23 25 25 16 37 37 15 38 38 19 39 39 2 7 7 17 40 40 26 41 41 27 42 42 23 43 43 22 44 44 28 45 45 29 46 46 28 47 47 29 48 48 26 49 49 27 50 50 31 51 52 51 52 52 53 54 55 54 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="100">116.4088 115.043 112.441 106.7974 108.1086 109.3563 104.5455 123.492 117.4816 118.854 120.0796 121.0273 118.8402 117.1374 125.8462 116.993 111.5635 107.8885 112.8276 107.3839 110.1892 106.6922 121.1305 120.7804 118.0585 119.3054 124.2567 116.3514 119.1901 123.0203 117.7855 122.913 119.1696 117.8868 121.7887 119.2357 118.9713 120.325 120.4383 119.1542 119.6515 119.5782 120.7696 120.4072 118.7288 120.8589 118.8885 120.0295 121.0178 121.2549 117.9305 120.7903 123.5271 111.3167 125.1532 120.2914 118.6021 121.0463 122.1331 120.3039 117.4268 121.3424 119.9969 118.6552 120.2855 119.321 120.3935 120.2355 118.9782 120.7849 121.2507 118.3801 120.3512 121.0585 118.5277 120.4135 120.656 119.2415 120.0961 120.5522 119.79 119.6574 118.8589 120.6882 120.4174 119.6767 120.4597 119.8627 110.7656 103.5005 108.3669 112.1684 111.401 110.3056 109.7083 110.761 110.9438 108.134 108.2162 108.9964</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="148">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 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="148">30 30 18 18 18 5 5 7 7 32 32 4 4 7 7 32 32 4 4 4 5 5 5 32 32 32 3 3 11 11 3 3 6 6 3 3 12 12 3 3 10 10 4 4 9 9 4 4 8 8 3 3 33 33 34 34 6 6 17 17 6 6 15 15 6 6 20 20 6 6 13 13 5 5 21 21 5 5 14 14 4 4 35 35 5 5 36 36 9 9 24 24 9 9 19 19 10 10 25 25 10 10 23 23 8 8 37 37 8 8 39 39 9 9 41 41 10 10 42 42 12 12 43 43 13 13 45 45 14 14 46 46 20 20 47 47 21 21 48 48 1 1 1 51 51 51 52 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="148">1 1 1 1 1 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 30 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="148">18 18 30 30 30 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 11 11 11 11 10 10 10 10 12 12 12 12 8 8 8 8 9 9 9 9 18 18 18 18 18 18 15 15 15 15 17 17 17 17 13 13 13 13 20 20 20 20 14 14 14 14 21 21 21 21 16 16 16 16 22 22 22 22 19 19 19 19 24 24 24 24 23 23 23 23 25 25 25 25 16 16 16 16 19 19 19 19 26 26 26 26 27 27 27 27 23 23 23 23 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 29 31 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="148">2 7 31 51 52 6 11 6 11 6 11 10 12 10 12 10 12 18 33 34 18 33 34 18 33 34 8 9 8 9 16 35 16 35 14 21 14 21 22 36 22 36 15 17 15 17 13 20 13 20 1 2 1 2 1 2 16 37 16 37 19 39 19 39 19 24 19 24 26 41 26 41 23 25 23 25 27 42 27 42 15 38 15 38 23 43 23 43 17 40 17 40 28 45 28 45 22 44 22 44 29 46 29 46 11 38 11 38 13 40 13 40 28 47 28 47 29 48 29 48 14 44 14 44 26 49 26 49 27 50 27 50 24 49 24 49 25 50 25 50 53 54 55 53 54 55 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="148">0.6617 -178.736 85.914 -153.685 -36.5712 97.2783 -87.5567 -138.3786 36.7863 -24.2673 150.8976 -158.147 24.5271 75.2627 -102.0632 -38.0001 144.6741 62.6593 -179.6219 -62.0195 -169.2501 -51.5313 66.0711 -52.8197 64.8992 -177.4985 166.6194 -11.5625 -8.4829 173.3351 -172.6958 5.2449 2.7009 -179.3584 -176.4307 4.3262 0.9534 -178.2898 176.6886 -4.073 -0.6698 178.5686 8.4184 -169.5298 -173.2354 8.8164 166.5759 -16.9337 -11.6084 164.882 -134.0406 46.5736 107.9372 -71.4486 -7.8991 172.7151 -2.2738 178.5482 175.7287 -3.4494 -0.2476 177.9713 -178.2573 -0.0385 6.2282 -177.1013 -170.5349 6.1356 178.3839 -5.9692 -5.0313 170.6155 -0.4336 179.8467 178.8491 -0.8706 179.924 0.7879 0.6709 -178.4652 3.6674 -179.2154 -174.2982 2.819 -0.1661 179.8492 -179.4065 0.6088 2.5945 179.8013 -174.1185 3.0883 -2.7913 178.7463 173.9179 -4.5445 -0.3992 -179.9742 179.3171 -0.2579 0.391 -179.8275 -179.3255 0.456 -3.847 179.0652 175.3133 -1.7744 -5.6583 177.2041 176.1735 -0.964 0.4579 179.5404 -175.308 3.7745 0.0252 -179.757 179.1726 -0.6096 0.7069 -179.7259 -179.3086 0.2586 -1.9827 -179.8249 176.4496 -1.3926 0.3191 179.9722 -179.4583 0.1948 3.177 -178.9748 -175.8976 1.9506 -0.5342 179.8106 179.2482 -0.407 175.0591 -65.6425 55.5443 59.9655 179.264 -59.5492 -64.2401 55.0583</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="148">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.909435"
                                 y3="-2.777213"
                                 z3="0.641722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.330648"
                                 y3="-1.860785"
                                 z3="1.984669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.215449"
                                 y3="-0.716924"
                                 z3="-0.527111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.05383"
                                 y3="0.310303"
                                 z3="-1.26928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.166077"
                                 y3="-0.947516"
                                 z3="-1.115474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.262092"
                                 y3="1.635782"
                                 z3="-0.772166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.941252"
                                 y3="-2.083288"
                                 z3="-0.420231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.334023"
                                 y3="2.382199"
                                 z3="-1.332278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.47589"
                                 y3="2.283302"
                                 z3="0.280336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.194311"
                                 y3="-1.494491"
                                 z3="-0.260222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.719904"
                                 y3="-0.100875"
                                 z3="-2.42034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.457469"
                                 y3="-0.659875"
                                 z3="-2.428198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.003145"
                                 y3="3.424491"
                                 z3="0.938128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.480275"
                                 y3="-1.746268"
                                 z3="-0.806463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.002567"
                                 y3="1.933389"
                                 z3="-2.499388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.666136"
                                 y3="0.719777"
                                 z3="-3.062732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.802092"
                                 y3="3.592305"
                                 z3="-0.685669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.690401"
                                 y3="-2.192848"
                                 z3="0.877994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.208656"
                                 y3="4.052707"
                                 z3="0.440667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.83667"
                                 y3="1.877667"
                                 z3="0.637243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.975101"
                                 y3="-1.789024"
                                 z3="1.124309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.753007"
                                 y3="-0.908708"
                                 z3="-2.966344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.740251"
                                 y3="-1.443138"
                                 z3="-2.181654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.312495"
                                 y3="4.004612"
                                 z3="2.033759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.507595"
                                 y3="-2.297124"
                                 z3="0.024791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.514117"
                                 y3="2.467681"
                                 z3="1.689135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.976489"
                                 y3="-2.31404"
                                 z3="1.901845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-0.921918"
                                 y3="3.519697"
                                 z3="2.420239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.261191"
                                 y3="-2.576094"
                                 z3="1.345208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.795154"
                                 y3="-3.017101"
                                 z3="1.782366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="3.327196"
                                 y3="-4.235002"
                                 z3="2.550799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.081397"
                                 y3="-0.343798"
                                 z3="0.535382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.204631"
                                 y3="-2.918886"
                                 z3="-0.464609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.62083"
                                 y3="-2.263469"
                                 z3="-1.281625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.533497"
                                 y3="-1.095443"
                                 z3="-2.830923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.709354"
                                 y3="-0.226062"
                                 z3="-3.092656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.781971"
                                 y3="2.553026"
                                 z3="-2.939622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.145705"
                                 y3="0.374194"
                                 z3="-3.976867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.665678"
                                 y3="4.096265"
                                 z3="-1.118605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.591468"
                                 y3="4.922332"
                                 z3="0.97355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.349385"
                                 y3="1.115708"
                                 z3="0.050125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.992357"
                                 y3="-1.584499"
                                 z3="1.566845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.936783"
                                 y3="-0.664587"
                                 z3="-4.011908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.732364"
                                 y3="-1.641926"
                                 z3="-2.583231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.763331"
                                 y3="4.845793"
                                 z3="2.558206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.485904"
                                 y3="-2.487623"
                                 z3="-0.413611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.515189"
                                 y3="2.128782"
                                 z3="1.953803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.803983"
                                 y3="-2.53579"
                                 z3="2.954369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.451707"
                                 y3="3.952939"
                                 z3="3.266207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.036027"
                                 y3="-2.995721"
                                 z3="1.984558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.760305"
                                 y3="-3.1689"
                                 z3="1.26565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.819289"
                                 y3="-2.104197"
                                 z3="2.403976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.051825"
                                 y3="-4.526745"
                                 z3="3.319992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="2.369532"
                                 y3="-4.040392"
                                 z3="3.057324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="3.175398"
                                 y3="-5.096997"
                                 z3="1.88891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                        </bondArray>
                        <formula concise="C29H24O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">380.3090999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C29H24O2/c1-2-31-28(30)19-27(25-15-7-11-20-9-3-5-13-23(20)25)26-16-8-12-22-18-17-21-10-4-6-14-24(21)29(22)26/h3-18,27H,2,19H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,30,29,28,27,26,22,16,25,24,23,15,21,20,12,11,19,17,7,14,13,8,10,9,5,4,3,18,6,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.3,29.3,30.1/rA:55OO1CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6;s6;s5;s4;s5;s9;s10;s8;s11s15;s8;s1s2s7;s13s17;s9;s10;s12;s14s22;s13;s14;s20;s21;s24s26;s25s27;s1;s30;s3;s7;s7;s11;s12;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1643520 0.1274195 0.1057437</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            dictRef="cc:occupation"
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                                 y3="-1.628301"
                                 z3="1.915609">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.093737"
                                 y3="-0.820036"
                                 z3="-0.27673">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.07552"
                                 y3="0.149528"
                                 z3="-0.964739">
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                           <atom elementType="C"
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                                 x3="-1.27343"
                                 y3="-0.966382"
                                 z3="-0.972201">
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                           <atom elementType="C"
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                                 z3="-0.088964">
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                           <atom elementType="C"
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                           </atom>
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                           </atom>
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                           </atom>
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                                 y3="1.652295"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                           </atom>
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                                 id="a17"
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                                 y3="3.524789"
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                              </property>
                           </atom>
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                                 id="a18"
                                 x3="1.918667"
                                 y3="-2.228876"
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                           </atom>
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                                 id="a19"
                                 x3="2.084353"
                                 y3="4.129058"
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                           </atom>
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                           </atom>
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                                 id="a21"
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                                 y3="-1.705989"
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                              </property>
                           </atom>
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                                 id="a22"
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                                 y3="-0.898329"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.774638"
                                 y3="-1.369228"
                                 z3="-2.319759">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.07001"
                                 y3="4.247688"
                                 z3="1.882664">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.824358"
                                 y3="-2.116823"
                                 z3="-0.184975">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.695496"
                                 y3="2.592546"
                                 z3="1.685099">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.513193"
                                 y3="-2.160153"
                                 z3="1.875532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.185555"
                                 y3="3.777352"
                                 z3="2.281638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.746081"
                                 y3="-2.37436"
                                 z3="1.184411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.21813"
                                 y3="-3.057211"
                                 z3="1.098474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.128548"
                                 y3="-4.193328"
                                 z3="2.120938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.05678"
                                 y3="-0.445612"
                                 z3="0.751493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.0641"
                                 y3="-2.88465"
                                 z3="0.401909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.947594"
                                 y3="-2.740439"
                                 z3="-1.043659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.764555"
                                 y3="-1.411071"
                                 z3="-2.30091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.563526"
                                 y3="-0.32135"
                                 z3="-2.905161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.071623"
                                 y3="2.22719"
                                 z3="-2.496251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.554813"
                                 y3="-0.078885"
                                 z3="-3.376186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.697678"
                                 y3="3.997851"
                                 z3="-0.975591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.405887"
                                 y3="5.087099"
                                 z3="0.871239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.396846"
                                 y3="1.013714"
                                 z3="0.278222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.459423"
                                 y3="-1.539363"
                                 z3="1.751914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.73304"
                                 y3="-0.675656"
                                 z3="-4.086143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.731525"
                                 y3="-1.527633"
                                 z3="-2.831324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.46183"
                                 y3="5.190229"
                                 z3="2.283804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.766521"
                                 y3="-2.268506"
                                 z3="-0.725475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.703896"
                                 y3="2.243058"
                                 z3="1.932485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.455463"
                                 y3="-2.350618"
                                 z3="2.952819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.782608"
                                 y3="4.330404"
                                 z3="3.014752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.62361"
                                 y3="-2.733592"
                                 z3="1.732956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.005208"
                                 y3="-3.234251"
                                 z3="0.348229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.372073"
                                 y3="-2.081873"
                                 z3="1.592439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.092622"
                                 y3="-4.292478"
                                 z3="2.653722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="3.343506"
                                 y3="-3.986456"
                                 z3="2.867433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="3.908158"
                                 y3="-5.154295"
                                 z3="1.624658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                        </bondArray>
                        <formula concise="C29H24O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">380.3090999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C29H24O2/c1-2-31-28(30)19-27(25-15-7-11-20-9-3-5-13-23(20)25)26-16-8-12-22-18-17-21-10-4-6-14-24(21)29(22)26/h3-18,27H,2,19H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,30,29,28,27,26,22,16,25,24,23,15,21,20,12,11,19,17,7,14,13,8,10,9,5,4,3,18,6,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.3,29.3,30.1/rA:55OO1CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6;s6;s5;s4;s5;s9;s10;s8;s11s15;s8;s1s2s7;s13s17;s9;s10;s12;s14s22;s13;s14;s20;s21;s24s26;s25s27;s1;s30;s3;s7;s7;s11;s12;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1585707 0.1282186 0.0970966</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= 342 343 343 345 346 MxSgAt= 55 MxSgA2= 55.</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 27495 NPrTT= 141438 LenC2= 23357 LenP2D= 71014.</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= 358 RedAO= T EigKep= 2.96D-04 NBF= 358</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358</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= 340 341 341 342 342 MxSgAt= 55 MxSgA2= 55.</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">-1267.80148695302</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1267.91024260055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.108755647537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.11492026531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.204677664755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1267.23826492185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.876655343463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.17685409898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.938589177134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.25956224452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.082708145536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.26070325951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001141014993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.26101487354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000311614036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.26104861148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033737939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.26105347251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004861027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.26121026137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000156788861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.26126434833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054086955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.26126034343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004004894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.26126469147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004348040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.26126486864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000177165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.26126487022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.26126487050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.26126487056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.26126487065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</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">-1268.26126487</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.263165033837e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.790642485502e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.339145203486e+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=      407448 IEndB=      407448 NGot=   939524096 MDV=   939261811</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939261811 LenY=   939133206</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">4.30309135e-01 -3.85107355e-01 -1.32976444e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="55">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="55">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006982596 -0.004372663 -0.018132164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025106704 0.022858868 0.059461090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005752003 0.005583285 0.015469925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006182010 -0.002629915 0.007464918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001389682 0.001356458 0.014235363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006964993 0.000294121 0.003351219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004536446 -0.008538673 -0.010452094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012757401 0.013302432 -0.002784384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001141811 -0.009786665 -0.005619996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010288874 0.001644877 0.003014809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005163126 -0.003589689 -0.008644567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004283606 0.003016244 -0.017091749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011394821 0.012773105 0.002758823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016126385 -0.003383697 -0.007259500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004075088 0.007285623 0.002483541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000201694 -0.007994469 -0.010872963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005903483 -0.008089310 -0.017625246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019515912 -0.019103225 -0.051303109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009328479 0.004142301 0.018155938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000639342 -0.011975053 -0.007827291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019422487 0.007893377 -0.005927717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009620455 0.006016641 -0.012098075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011553426 -0.006620644 0.009476592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007505863 0.004446123 -0.000816639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002033674 0.003599366 -0.015379594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010176917 0.002401219 0.006927366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011032937 -0.006352201 0.011240103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008889048 -0.000452497 0.008661893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000178142 -0.004740011 0.016416973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009929914 0.001994897 -0.001870079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004826615 -0.005644215 0.007893876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002999600 -0.005844230 -0.016191990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001623619 0.004416212 0.003791587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002205471 0.001197534 0.009614316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000056941 -0.001612115 -0.000650174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002387125 0.001435585 0.001104553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004149668 0.002984359 -0.000842556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002492022 -0.001192639 -0.003733861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003524531 0.002258333 -0.001775878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001632285 0.004126450 0.001735039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000361697 -0.000368276 0.000049210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002488639 -0.001874303 0.001220317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001805445 0.000652227 -0.004115670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004954251 -0.000857593 -0.001937142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002155498 0.004501127 0.001308373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004790216 -0.000822486 -0.002135165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003761256 -0.001583720 -0.000079585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001736826 -0.000380531 0.003885923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002208572 0.002611369 0.003830843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004163103 -0.001867222 0.002065660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001624795 -0.000341997 0.007326497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001711389 -0.001285530 0.002082713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004986900 -0.000613698 0.003624340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001006894 0.001902305 0.000931506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001668874 -0.002777172 -0.004416120</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.059461090</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009737603</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">-1268.27923122920</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.27924589017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014660971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.27924583361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000056557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.27924591877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000085155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.27924592904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.27924593219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.27924593229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.27924593224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000045</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">-1268.27924593</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.261740514965e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.710729766858e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.300019463198e+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=      407448 IEndB=      407448 NGot=   939524096 MDV=   939261811</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939261811 LenY=   939133206</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </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="358">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358</array>
                     <array dataType="xsd:string" dictRef="x:label" size="358">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="358">-18.801691 -18.755487 -10.024168 -9.952848 -9.921652 -9.921053 -9.920360 -9.919758 -9.919189 -9.918899 -9.917003 -9.914996 -9.913122 -9.912781 -9.909885 -9.909647 -9.909279 -9.907733 -9.907396 -9.907274 -9.904300 -9.903377 -9.903356 -9.902826 -9.902389 -9.902142 -9.901392 -9.901376 -9.900056 -9.896732 -9.892334 -1.001309 -0.924685 -0.803212 -0.796334 -0.771288 -0.755043 -0.740461 -0.725347 -0.705601 -0.699833 -0.689899 -0.677279 -0.672438 -0.656182 -0.652332 -0.644812 -0.609409 -0.576890 -0.567650 -0.563314 -0.558624 -0.555090 -0.542346 -0.530099 -0.507995 -0.492352 -0.476686 -0.467568 -0.465482 -0.456789 -0.447702 -0.445195 -0.438893 -0.431121 -0.419517 -0.418378 -0.408830 -0.403793 -0.392165 -0.390818 -0.383656 -0.382550 -0.378031 -0.376858 -0.373095 -0.366847 -0.362706 -0.358824 -0.355275 -0.351154 -0.348913 -0.346001 -0.342560 -0.332460 -0.325533 -0.322071 -0.318816 -0.316170 -0.314026 -0.307981 -0.296735 -0.293501 -0.290670 -0.287743 -0.281423 -0.280589 -0.272135 -0.254049 -0.252295 -0.247706 -0.232063 -0.224627 -0.224244 -0.200805 -0.195855 -0.188174 -0.075289 -0.068182 -0.061171 -0.046768 -0.038907 -0.023363 -0.011574 -0.006031 0.031258 0.043710 0.057364 0.083159 0.086201 0.091416 0.097595 0.103944 0.106284 0.108054 0.112128 0.117077 0.119436 0.121686 0.124519 0.128132 0.131626 0.134350 0.135453 0.136313 0.142430 0.143584 0.152183 0.155283 0.157030 0.160902 0.164746 0.169315 0.176854 0.179833 0.185158 0.189052 0.192379 0.196512 0.199675 0.204026 0.206103 0.211099 0.219179 0.219766 0.225976 0.229333 0.233019 0.237141 0.238485 0.244652 0.248982 0.252201 0.255692 0.260482 0.262062 0.268740 0.272462 0.276851 0.279201 0.280227 0.291893 0.296334 0.298014 0.301954 0.305129 0.308885 0.316481 0.322484 0.324373 0.330328 0.330636 0.333579 0.340133 0.342372 0.347579 0.350146 0.352457 0.355913 0.358478 0.362561 0.365188 0.366593 0.370265 0.372826 0.375094 0.380009 0.381638 0.383937 0.385338 0.390504 0.395493 0.397141 0.399403 0.406000 0.407095 0.411628 0.415211 0.418976 0.424727 0.427423 0.427667 0.432923 0.436870 0.440066 0.444046 0.454921 0.461337 0.463427 0.468815 0.475892 0.481188 0.483788 0.487026 0.496149 0.503583 0.507746 0.510696 0.524585 0.527226 0.530499 0.535576 0.554624 0.559670 0.568751 0.576041 0.579179 0.592593 0.594637 0.601302 0.602441 0.610609 0.615953 0.620969 0.628771 0.635038 0.639089 0.642957 0.645097 0.660133 0.673630 0.676419 0.691896 0.706687 0.717954 0.720431 0.729579 0.750202 0.758516 0.772236 0.781287 0.789388 0.803217 0.809950 0.821085 0.834864 0.845690 0.848597 0.857896 0.870001 0.880969 0.888221 0.906292 0.913024 0.932140 0.938842 0.941384 0.951337 0.956239 0.959585 0.963326 0.974239 0.984964 0.992254 0.998335 1.002329 1.005050 1.012572 1.020855 1.026110 1.037662 1.045900 1.075428 1.079399 1.087350 1.096762 1.117262 1.132421 1.141513 1.144521 1.162728 1.170106 1.182112 1.192034 1.202188 1.222334 1.230625 1.238831 1.247911 1.258526 1.275135 1.276368 1.291271 1.303237 1.309030 1.339695 1.368592 1.410209 1.437481 1.465219 1.480800 1.490703 1.519529 1.525545 1.587800 1.704975 1.751432 22.278848 22.364839 22.442107 22.475459 22.478168 22.490235 22.512311 22.571465 22.585416 22.593253 22.597776 22.614477 22.622011 22.627560 22.635512 22.662825 22.680708 22.694364 22.698753 22.706386 22.730507 22.736355 22.751257 22.767985 22.775477 22.783501 22.799194 22.804700 22.808174 41.515733 41.563550</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="358">29.115727 29.116895 15.956815 15.959627 15.956196 15.954051 15.953322 15.953630 15.953328 15.954534 15.953772 15.953335 15.954413 15.953328 15.954997 15.954948 15.954998 15.954351 15.953818 15.954725 15.954374 15.953654 15.953994 15.952816 15.954136 15.955023 15.953414 15.954382 15.955008 15.952862 15.956893 2.485795 2.812969 1.445081 1.474579 1.480162 1.479510 1.497336 1.528610 1.553788 1.595064 1.581528 1.596745 1.645291 1.615736 1.660291 1.656622 1.562737 1.527733 1.505753 1.498012 1.471099 1.511591 1.416647 1.402262 1.482537 1.645759 1.348809 1.258399 1.097438 1.392347 1.286648 1.236357 1.229955 1.200764 1.410908 1.488848 1.330954 1.309354 1.561206 1.350404 1.380039 1.338787 1.318015 1.402234 1.323348 1.396085 1.389173 1.373234 1.244493 1.076609 1.203061 1.145959 1.295188 1.337983 1.314172 1.356554 1.438232 1.069903 1.363245 1.446441 1.496045 1.521974 1.133176 1.721837 1.447225 1.519575 1.167170 1.309858 2.170670 1.175592 1.184252 1.263306 2.265567 1.237368 1.252723 1.242171 1.409045 1.412463 1.432095 1.573720 2.084685 1.456012 1.466167 1.483284 1.542486 1.590131 2.113856 1.455512 1.429798 1.247515 1.155539 1.117990 1.258279 1.200157 1.270745 1.281204 1.254188 1.381405 1.265401 1.205591 1.217103 1.345333 1.259727 1.387454 1.217264 1.490974 1.332252 1.369118 1.363440 1.143318 1.131809 1.198063 1.331823 1.355005 1.468624 1.242158 1.527320 1.411473 1.395384 1.500609 1.331996 1.363907 1.395830 1.229935 1.215747 1.256734 1.401094 1.311024 1.274906 1.265883 1.184041 1.264285 1.333966 1.478599 1.494106 1.444165 1.399544 1.480392 1.422850 1.445896 1.329947 1.495013 1.628802 1.627775 1.588557 1.677248 1.548825 1.533226 1.628109 2.067569 1.853999 1.656103 1.843750 1.810585 1.675483 1.664116 1.974528 1.859314 1.821513 1.782595 1.863132 1.918377 1.838359 1.620630 1.981911 1.713062 1.934858 1.490979 1.705083 1.596761 1.819491 2.000447 1.853976 1.970811 1.783374 1.606108 1.930843 1.997628 1.720961 1.940533 2.189335 2.128642 2.000641 1.898651 2.207747 2.166702 2.205398 2.135028 1.910312 1.751381 2.025577 1.781794 1.836427 1.890582 2.061727 2.182343 2.186742 2.111038 2.332383 1.982321 2.105802 1.945536 1.938495 2.127247 2.031646 2.150091 2.031332 2.162698 2.246456 2.321934 2.125305 2.636273 2.254215 2.325117 2.481835 2.179379 2.959508 1.979921 3.325746 2.776573 2.628496 2.747230 3.064319 2.769859 2.359322 2.507362 2.375372 2.337676 2.106896 2.158733 2.128881 2.303009 2.372723 2.381522 2.333828 2.531617 2.408099 2.384824 2.664510 2.777040 2.572442 2.653767 2.780198 2.792627 2.884833 2.845587 2.865432 2.918683 2.875751 2.952526 2.906674 2.900798 2.952552 2.944235 2.915217 2.924672 2.871280 2.802970 2.952115 2.829707 2.814388 2.736630 2.780210 2.634435 2.823288 2.761291 2.682673 2.766312 2.691268 2.795066 2.743839 2.602540 2.666521 2.962482 2.905268 2.890627 3.025884 2.850401 2.936740 2.944612 2.965421 2.868682 3.147885 3.074903 2.860541 2.866867 2.881284 2.898242 2.885094 3.012255 2.971515 2.967605 2.958202 3.101249 5.063030 5.327129 57.410465 57.407574 57.403546 57.405829 57.406298 57.406420 57.405074 57.399037 57.408871 57.405503 57.402900 57.383319 57.402163 57.408601 57.413315 57.398961 57.398195 57.408592 57.403393 57.404847 57.398293 57.405205 57.400467 57.393522 57.395530 57.396137 57.386946 57.377115 57.380862 105.848524 105.840436</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.261740514965D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT24523.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-20T11:08:30.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="358">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="358">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                            dictRef="x:d"
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                        id="a6"
                        x3="1.25785105"
                        y3="1.53044165"
                        z3="-0.55428727"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.70077205"
                        y3="-2.25310733"
                        z3="-0.08896396"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.4127003"
                        y3="2.23276111"
                        z3="-1.08619898"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.39492943"
                        y3="2.27465082"
                        z3="0.38581324"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.42359162"
                        y3="-1.44037766"
                        z3="-0.22365432"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.90450774"
                        y3="-0.37450786"
                        z3="-1.98028116"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.41983771"
                        y3="-0.70129683"
                        z3="-2.33977453"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.85721669"
                        y3="3.53799059"
                        z3="0.92465824"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.6834466"
                        y3="-1.64553321"
                        z3="-0.91582118"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.22343387"
                        y3="1.6522954"
                        z3="-2.10632193"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.94837155"
                        y3="0.37037175"
                        z3="-2.58282764"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.79865958"
                        y3="3.52478864"
                        z3="-0.56337802"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.91866697"
                        y3="-2.22887551"
                        z3="0.81722165"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.08435343"
                        y3="4.12905834"
                        z3="0.44635102"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.92654295"
                        y3="1.8685106"
                        z3="0.76153988"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.38388731"
                        y3="-1.70598917"
                        z3="1.18935556"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.66320803"
                        y3="-0.89832927"
                        z3="-3.01583542"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.77463805"
                        y3="-1.36922846"
                        z3="-2.31975887"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.07000995"
                        y3="4.24768777"
                        z3="1.88266415"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.82435832"
                        y3="-2.11682272"
                        z3="-0.18497456"/>
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                        id="a26"
                        x3="-1.69549647"
                        y3="2.59254559"
                        z3="1.68509873"/>
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                        id="a27"
                        x3="-3.51319268"
                        y3="-2.16015288"
                        z3="1.87553231"/>
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                        id="a28"
                        x3="-1.18555524"
                        y3="3.7773521"
                        z3="2.28163761"/>
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                        id="a29"
                        x3="-4.74608128"
                        y3="-2.37436011"
                        z3="1.18441147"/>
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                        id="a30"
                        x3="4.21813023"
                        y3="-3.05721085"
                        z3="1.09847399"/>
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                        id="a31"
                        x3="4.12854836"
                        y3="-4.193328"
                        z3="2.12093768"/>
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                        id="a32"
                        x3="-0.0567804"
                        y3="-0.44561198"
                        z3="0.75149269"/>
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                        id="a33"
                        x3="-0.0641003"
                        y3="-2.88464953"
                        z3="0.40190855"/>
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                        id="a34"
                        x3="0.94759412"
                        y3="-2.74043925"
                        z3="-1.04365943"/>
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                        id="a35"
                        x3="1.76455503"
                        y3="-1.41107051"
                        z3="-2.30090958"/>
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                        x3="-0.56352643"
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                        z3="-2.90516131"/>
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                        y3="2.2271905"
                        z3="-2.49625125"/>
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                        id="a38"
                        x3="3.55481255"
                        y3="-0.07888502"
                        z3="-3.37618611"/>
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                        id="a39"
                        x3="3.69767765"
                        y3="3.99785115"
                        z3="-0.97559072"/>
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                        x3="2.40588664"
                        y3="5.08709872"
                        z3="0.87123922"/>
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                        x3="-1.39684632"
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                        x3="-1.45942316"
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                        z3="1.75191417"/>
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                        x3="-2.73303976"
                        y3="-0.67565571"
                        z3="-4.08614298"/>
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                        x3="-4.73152522"
                        y3="-1.52763316"
                        z3="-2.83132352"/>
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                        id="a45"
                        x3="0.46183035"
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                        x3="-2.70389621"
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                        z3="1.93248452"/>
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                        x3="-3.45546309"
                        y3="-2.350618"
                        z3="2.95281888"/>
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                        id="a49"
                        x3="-1.782608"
                        y3="4.33040448"
                        z3="3.01475183"/>
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                        id="a50"
                        x3="-5.62361006"
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                        z3="1.73295605"/>
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                        id="a51"
                        x3="5.00520794"
                        y3="-3.23425144"
                        z3="0.34822948"/>
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                        id="a52"
                        x3="4.37207334"
                        y3="-2.08187253"
                        z3="1.59243915"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.09262188"
                        y3="-4.29247838"
                        z3="2.65372171"/>
                  <atom elementType="H"
                        id="a54"
                        x3="3.34350555"
                        y3="-3.98645551"
                        z3="2.86743322"/>
                  <atom elementType="H"
                        id="a55"
                        x3="3.90815849"
                        y3="-5.15429494"
                        z3="1.62465788"/>
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               <bondArray>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">380.3090999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C29H24O2/c1-2-31-28(30)19-27(25-15-7-11-20-9-3-5-13-23(20)25)26-16-8-12-22-18-17-21-10-4-6-14-24(21)29(22)26/h3-18,27H,2,19H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,30,29,28,27,26,22,16,25,24,23,15,21,20,12,11,19,17,7,14,13,8,10,9,5,4,3,18,6,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.3,29.3,30.1/rA:55OO1CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6;s6;s5;s4;s5;s9;s10;s8;s11s15;s8;s1s2s7;s13s17;s9;s10;s12;s14s22;s13;s14;s20;s21;s24s26;s25s27;s1;s30;s3;s7;s7;s11;s12;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s30;s31;s31;s31;/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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000299159</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">159</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C29H24O2)]</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="2.96594"
                        y3="-2.97936"
                        z3="0.27997"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.98941"
                        y3="-1.6283"
                        z3="1.91561"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.09374"
                        y3="-0.82004"
                        z3="-0.27673"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.07552"
                        y3="0.14953"
                        z3="-0.96474"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.27343"
                        y3="-0.96638"
                        z3="-0.9722"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.25785"
                        y3="1.53044"
                        z3="-0.55429"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.70077"
                        y3="-2.25311"
                        z3="-0.08896"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.4127"
                        y3="2.23276"
                        z3="-1.0862"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.39493"
                        y3="2.27465"
                        z3="0.38581"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.42359"
                        y3="-1.44038"
                        z3="-0.22365"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.90451"
                        y3="-0.37451"
                        z3="-1.98028"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.41984"
                        y3="-0.7013"
                        z3="-2.33977"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.85722"
                        y3="3.53799"
                        z3="0.92466"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.68345"
                        y3="-1.64553"
                        z3="-0.91582"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.22343"
                        y3="1.6523"
                        z3="-2.10632"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.94837"
                        y3="0.37037"
                        z3="-2.58283"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.79866"
                        y3="3.52479"
                        z3="-0.56338"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.91867"
                        y3="-2.22888"
                        z3="0.81722"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.08435"
                        y3="4.12906"
                        z3="0.44635"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.92654"
                        y3="1.86851"
                        z3="0.76154"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.38389"
                        y3="-1.70599"
                        z3="1.18936"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.66321"
                        y3="-0.89833"
                        z3="-3.01584"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.77464"
                        y3="-1.36923"
                        z3="-2.31976"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.07001"
                        y3="4.24769"
                        z3="1.88266"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.82436"
                        y3="-2.11682"
                        z3="-0.18498"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.6955"
                        y3="2.59255"
                        z3="1.6851"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.51319"
                        y3="-2.16015"
                        z3="1.87553"/>
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                        id="a28"
                        x3="-1.18556"
                        y3="3.77735"
                        z3="2.28164"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.74608"
                        y3="-2.37436"
                        z3="1.18441"/>
                  <atom elementType="C"
                        id="a30"
                        x3="4.21813"
                        y3="-3.05721"
                        z3="1.09847"/>
                  <atom elementType="C"
                        id="a31"
                        x3="4.12855"
                        y3="-4.19333"
                        z3="2.12094"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.05678"
                        y3="-0.44561"
                        z3="0.75149"/>
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                        id="a33"
                        x3="-0.0641"
                        y3="-2.88465"
                        z3="0.40191"/>
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                        id="a34"
                        x3="0.94759"
                        y3="-2.74044"
                        z3="-1.04366"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.76456"
                        y3="-1.41107"
                        z3="-2.30091"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.56353"
                        y3="-0.32135"
                        z3="-2.90516"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.07162"
                        y3="2.22719"
                        z3="-2.49625"/>
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                        id="a38"
                        x3="3.55481"
                        y3="-0.07889"
                        z3="-3.37619"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.69768"
                        y3="3.99785"
                        z3="-0.97559"/>
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                        id="a40"
                        x3="2.40589"
                        y3="5.0871"
                        z3="0.87124"/>
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                        id="a41"
                        x3="-1.39685"
                        y3="1.01371"
                        z3="0.27822"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.45942"
                        y3="-1.53936"
                        z3="1.75191"/>
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                        id="a43"
                        x3="-2.73304"
                        y3="-0.67566"
                        z3="-4.08614"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.73153"
                        y3="-1.52763"
                        z3="-2.83132"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.46183"
                        y3="5.19023"
                        z3="2.2838"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.76652"
                        y3="-2.26851"
                        z3="-0.72548"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.7039"
                        y3="2.24306"
                        z3="1.93249"/>
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                        id="a48"
                        x3="-3.45546"
                        y3="-2.35062"
                        z3="2.95282"/>
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                        id="a49"
                        x3="-1.78261"
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                        z3="3.01475"/>
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                        id="a50"
                        x3="-5.62361"
                        y3="-2.73359"
                        z3="1.73296"/>
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                        id="a51"
                        x3="5.00521"
                        y3="-3.23425"
                        z3="0.34823"/>
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                        id="a52"
                        x3="4.37207"
                        y3="-2.08187"
                        z3="1.59244"/>
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                        id="a53"
                        x3="5.09262"
                        y3="-4.29248"
                        z3="2.65372"/>
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                        id="a54"
                        x3="3.34351"
                        y3="-3.98646"
                        z3="2.86743"/>
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                        id="a55"
                        x3="3.90816"
                        y3="-5.1543"
                        z3="1.62466"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
               </bondArray>
               <formula concise="C29H24O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">380.3090999999997</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/C29H24O2/c1-2-31-28(30)19-27(25-15-7-11-20-9-3-5-13-23(20)25)26-16-8-12-22-18-17-21-10-4-6-14-24(21)29(22)26/h3-18,27H,2,19H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,30,29,28,27,26,22,16,25,24,23,15,21,20,12,11,19,17,7,14,13,8,10,9,5,4,3,18,6,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.3,29.3,30.1/rA:55OO1CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6;s6;s5;s4;s5;s9;s10;s8;s11s15;s8;s1s2s7;s13s17;s9;s10;s12;s14s22;s13;s14;s20;s21;s24s26;s25s27;s1;s30;s3;s7;s7;s11;s12;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s30;s31;s31;s31;/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-14178.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=000299159-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">000299159</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000220 0.000060 0.089647 0.023383</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.110721e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2880.6905080229</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">358</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">840</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">358</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">107</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">107</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C29H24O2</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="1.495908"
                                 y3="3.755923"
                                 z3="-0.182684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.184652"
                                 y3="2.151025"
                                 z3="-1.850535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.286755"
                                 y3="0.620872"
                                 z3="0.281787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.982304"
                                 y3="0.114603"
                                 z3="0.996271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.616203"
                                 y3="0.198564"
                                 z3="0.936361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.712397"
                                 y3="-1.072276"
                                 z3="0.587709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.298717"
                                 y3="2.179679"
                                 z3="0.116206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.037266"
                                 y3="-1.262175"
                                 z3="1.152083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.244209"
                                 y3="-2.085628"
                                 z3="-0.379859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.839758"
                                 y3="0.184202"
                                 z3="0.154968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.505457"
                                 y3="0.911499"
                                 z3="2.03763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.680418"
                                 y3="-0.122718"
                                 z3="2.298204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.187164"
                                 y3="-3.051002"
                                 z3="-0.908044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.094318"
                                 y3="-0.141271"
                                 z3="0.809617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.521008"
                                 y3="-0.420918"
                                 z3="2.197627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.743799"
                                 y3="0.637214"
                                 z3="2.669164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.92134"
                                 y3="-2.284579"
                                 z3="0.637548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.850697"
                                 y3="2.65731"
                                 z3="-0.75313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.535187"
                                 y3="-3.109267"
                                 z3="-0.394781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.1190"
                                 y3="-2.236045"
                                 z3="-0.79392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.872314"
                                 y3="0.463982"
                                 z3="-1.255488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.916202"
                                 y3="-0.448815"
                                 z3="2.937225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.104417"
                                 y3="-0.451296"
                                 z3="2.209432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.775016"
                                 y3="-4.002204"
                                 z3="-1.891146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.308783"
                                 y3="-0.154672"
                                 z3="0.046187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.509599"
                                 y3="-3.193592"
                                 z3="-1.742082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.070476"
                                 y3="0.438875"
                                 z3="-1.973966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.447133"
                                 y3="-4.067106"
                                 z3="-2.326293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.303922"
                                 y3="0.132491"
                                 z3="-1.319531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="2.633604"
                                 y3="4.339553"
                                 z3="-0.963072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="2.124186"
                                 y3="5.359879"
                                 z3="-1.984663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.247798"
                                 y3="0.23243"
                                 z3="-0.751502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.239076"
                                 y3="2.459963"
                                 z3="-0.395651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.292652"
                                 y3="2.711161"
                                 z3="1.079194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.954263"
                                 y3="1.800997"
                                 z3="2.356742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.75886"
                                 y3="-0.136936"
                                 z3="2.887967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.517711"
                                 y3="-0.614522"
                                 z3="2.611237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.098824"
                                 y3="1.279851"
                                 z3="3.481564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.923302"
                                 y3="-2.364857"
                                 z3="1.075233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.224093"
                                 y3="-3.852718"
                                 z3="-0.812449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.904461"
                                 y3="-1.647523"
                                 z3="-0.322589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.943861"
                                 y3="0.688857"
                                 z3="-1.790534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.919376"
                                 y3="-0.696316"
                                 z3="4.004348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.057943"
                                 y3="-0.695926"
                                 z3="2.692515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.521492"
                                 y3="-4.703703"
                                 z3="-2.282927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.246894"
                                 y3="-0.399997"
                                 z3="0.558614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.566707"
                                 y3="-3.272678"
                                 z3="-2.018631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.065326"
                                 y3="0.65212"
                                 z3="-3.048516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.140626"
                                 y3="-4.801998"
                                 z3="-3.078478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.237079"
                                 y3="0.118999"
                                 z3="-1.893152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.26412"
                                 y3="4.805501"
                                 z3="-0.189092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.177705"
                                 y3="3.514273"
                                 z3="-1.454856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="2.981862"
                                 y3="5.843751"
                                 z3="-2.488037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="1.507366"
                                 y3="4.867347"
                                 z3="-2.754915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="1.524892"
                                 y3="6.145398"
                                 z3="-1.492596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                        </bondArray>
                        <formula concise="C29H24O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">380.3090999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C29H24O2/c1-2-31-28(30)19-27(25-15-7-11-20-9-3-5-13-23(20)25)26-16-8-12-22-18-17-21-10-4-6-14-24(21)29(22)26/h3-18,27H,2,19H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,30,29,28,27,26,22,16,25,24,23,15,21,20,12,11,19,17,7,14,13,8,10,9,5,4,3,18,6,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.3,29.3,30.1/rA:55OO1CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6;s6;s5;s4;s5;s9;s10;s8;s11s15;s8;s1s2s7;s13s17;s9;s10;s12;s14s22;s13;s14;s20;s21;s24s26;s25s27;s1;s30;s3;s7;s7;s11;s12;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1585707 0.1282186 0.0970966</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= 27495 NPrTT= 141438 LenC2= 23357 LenP2D= 71014.</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= 358 RedAO= T EigKep= 2.96D-04 NBF= 358</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358</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= 340 341 341 342 342 MxSgAt= 55 MxSgA2= 55.</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">-1267.83627041824</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1267.88311268308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046842264846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.07467168055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.191558997465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1267.53299224301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.541679437538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.24292722523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.709934982224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.27355644639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030629221156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.27885909824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005302651847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.27907717009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000218071854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.27911967678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042506690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.27912903835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009361566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.27919987974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070841391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.27924052810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040648358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.27923533142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005196674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.27924087005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005538632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.27924111300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000242948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.27924111372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.27924111408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1268.27924111408</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">-1268.27924111408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-1268.27924111</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.261740594774e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.710729888645e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.300019544733e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      408040 IEndB=      408040 NGot=   939524096 MDV=   939261219</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939261219 LenY=   939132614</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    55.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     56 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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111</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= 939523184 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 730000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 0 Test12= 2.69D-14 1.00D-09 XBig12= 8.86D+02 1.22D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 165 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 1 Test12= 2.69D-14 1.00D-09 XBig12= 1.78D+02 2.39D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 2 Test12= 2.69D-14 1.00D-09 XBig12= 1.12D+00 6.43D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 3 Test12= 2.69D-14 1.00D-09 XBig12= 3.28D-04 1.13D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 4 Test12= 2.69D-14 1.00D-09 XBig12= 1.18D-07 2.95D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 2.69D-14 1.00D-09 XBig12= 1.28D-11 2.24D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.69D-14 1.00D-09 XBig12= 5.72D-15 4.36D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 796 with 168 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 329.25 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">387.838 4.149 286.137 42.389 49.561 313.761</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">743.746 14.667 520.140 132.861 162.838 727.298</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">PT16670.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-20T12:18:17.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="107">-18.80168 -18.75547 -10.02415 -9.95285 -9.92166 -9.92106 -9.92036 -9.91975 -9.91919 -9.91892 -9.91700 -9.91500 -9.91312 -9.91278 -9.90988 -9.90964 -9.90927 -9.90773 -9.90739 -9.90727 -9.90432 -9.90337 -9.90337 -9.90283 -9.90239 -9.90213 -9.90141 -9.90137 -9.90005 -9.89672 -9.89233 -1.00130 -0.92468 -0.80321 -0.79633 -0.77129 -0.75504 -0.74046 -0.72535 -0.70560 -0.69983 -0.68990 -0.67728 -0.67244 -0.65618 -0.65233 -0.64481 -0.60941 -0.57689 -0.56765 -0.56331 -0.55862 -0.55509 -0.54235 -0.53010 -0.50799 -0.49235 -0.47669 -0.46758 -0.46547 -0.45679 -0.44770 -0.44519 -0.43889 -0.43112 -0.41952 -0.41838 -0.40883 -0.40379 -0.39216 -0.39082 -0.38366 -0.38255 -0.37803 -0.37686 -0.37310 -0.36685 -0.36271 -0.35882 -0.35527 -0.35115 -0.34891 -0.34600 -0.34256 -0.33246 -0.32553 -0.32207 -0.31882 -0.31617 -0.31403 -0.30798 -0.29673 -0.29350 -0.29067 -0.28774 -0.28142 -0.28059 -0.27214 -0.25405 -0.25229 -0.24771 -0.23206 -0.22463 -0.22423 -0.20081 -0.19586 -0.18818</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="251">-0.07529 -0.06819 -0.06117 -0.04676 -0.03890 -0.02337 -0.01158 -0.00603 0.03125 0.04371 0.05736 0.08316 0.08619 0.09139 0.09760 0.10392 0.10628 0.10807 0.11212 0.11707 0.11943 0.12169 0.12452 0.12814 0.13162 0.13436 0.13545 0.13631 0.14242 0.14358 0.15218 0.15529 0.15704 0.16090 0.16474 0.16931 0.17686 0.17983 0.18516 0.18905 0.19237 0.19650 0.19968 0.20402 0.20611 0.21111 0.21918 0.21975 0.22598 0.22931 0.23301 0.23715 0.23849 0.24465 0.24897 0.25218 0.25570 0.26049 0.26206 0.26875 0.27247 0.27685 0.27921 0.28022 0.29193 0.29632 0.29802 0.30196 0.30513 0.30889 0.31649 0.32251 0.32438 0.33032 0.33065 0.33357 0.34013 0.34240 0.34756 0.35015 0.35246 0.35592 0.35850 0.36257 0.36519 0.36659 0.37027 0.37282 0.37510 0.38003 0.38163 0.38392 0.38537 0.39052 0.39553 0.39715 0.39941 0.40601 0.40711 0.41159 0.41520 0.41898 0.42474 0.42742 0.42767 0.43292 0.43687 0.44005 0.44403 0.45493 0.46133 0.46343 0.46882 0.47589 0.48117 0.48381 0.48702 0.49616 0.50359 0.50777 0.51069 0.52463 0.52726 0.53050 0.53556 0.55463 0.55969 0.56876 0.57604 0.57918 0.59258 0.59465 0.60131 0.60245 0.61061 0.61594 0.62097 0.62877 0.63508 0.63910 0.64299 0.64510 0.66013 0.67363 0.67642 0.69188 0.70668 0.71796 0.72043 0.72957 0.75021 0.75852 0.77223 0.78127 0.78935 0.80319 0.80992 0.82109 0.83484 0.84572 0.84859 0.85791 0.87000 0.88098 0.88821 0.90629 0.91303 0.93216 0.93882 0.94137 0.95132 0.95623 0.95960 0.96331 0.97425 0.98496 0.99225 0.99834 1.00232 1.00504 1.01257 1.02083 1.02611 1.03764 1.04587 1.07541 1.07938 1.08735 1.09678 1.11725 1.13245 1.14150 1.14450 1.16272 1.17013 1.18211 1.19202 1.20215 1.22231 1.23061 1.23880 1.24790 1.25851 1.27513 1.27634 1.29127 1.30319 1.30902 1.33970 1.36858 1.41022 1.43747 1.46522 1.48079 1.49070 1.51952 1.52553 1.58779 1.70501 1.75142 22.27885 22.36484 22.44212 22.47546 22.47817 22.49024 22.51230 22.57147 22.58542 22.59325 22.59778 22.61448 22.62200 22.62756 22.63551 22.66283 22.68071 22.69436 22.69876 22.70639 22.73050 22.73635 22.75126 22.76798 22.77548 22.78350 22.79919 22.80470 22.80817 41.51574 41.56356</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="55">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="55">O O C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="55">-0.264602 -0.244896 -0.420814 0.394241 0.368586 0.056070 -0.604674 0.421616 0.170479 0.163203 -0.382798 -0.392974 0.404679 0.390432 -0.474691 -0.301944 -0.475512 0.279405 -0.500709 -0.336675 -0.394020 -0.264436 -0.480214 -0.463453 -0.439800 -0.296549 -0.281456 -0.253721 -0.247761 -0.263171 -0.666351 0.283891 0.267915 0.256125 0.235267 0.262921 0.241860 0.229344 0.235674 0.237261 0.262255 0.266690 0.227090 0.240050 0.238554 0.239586 0.233918 0.231404 0.228627 0.230324 0.222410 0.237938 0.217245 0.249889 0.226273</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O C C C C C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.264602 -0.244896 -0.136923 0.394241 0.368586 0.056070 -0.080634 0.421616 0.170479 0.163203 -0.147531 -0.130052 0.404679 0.390432 -0.232831 -0.072600 -0.239838 0.279405 -0.263449 -0.074420 -0.127330 -0.037346 -0.240164 -0.224899 -0.200214 -0.062631 -0.050051 -0.025094 -0.017437 0.197177 0.027056</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.16472045e-02 4.70304394e-01 3.08944685e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.87837910e+02 4.14941967e+00 2.86136685e+02 4.23888999e+01 4.95606043e+01 3.13760690e+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">-8.9184 -5.0481 -0.0006 -0.0004 0.0001 6.5502 15.6565 18.5626 29.7677</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="159">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="159">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="159">14.1588 18.4463 29.7493 34.1315 39.6237 43.1803 69.4649 90.6598 100.0610 103.6398 130.7179 156.5854 167.7478 175.8774 183.6448 202.5206 224.4078 228.8137 252.4377 262.8433 300.3471 307.1160 366.8820 382.9066 392.4406 411.6132 418.4554 428.2483 444.9182 466.5419 473.2614 496.6253 501.6225 503.7657 508.3456 534.6747 536.5310 556.7349 569.1264 591.1983 605.8975 610.9336 643.8586 655.8092 673.1042 683.7769 711.4274 724.3934 746.9025 750.2086 760.1818 777.7943 781.4440 785.0188 789.3067 796.6962 813.8816 818.1847 819.0322 832.0300 851.3133 866.9077 879.0593 885.0823 906.2487 915.8042 930.7251 936.6096 957.8381 965.3359 968.5022 976.3084 984.8031 987.8193 990.3401 992.1284 995.4078 1010.4059 1021.5896 1034.2473 1038.5737 1056.5190 1083.6742 1094.3231 1100.3560 1120.8809 1134.7114 1149.9687 1158.0541 1165.0138 1175.4445 1177.1394 1178.5756 1182.6961 1216.0105 1227.1220 1231.5964 1232.8905 1237.5306 1243.3242 1249.1688 1273.5445 1278.4810 1287.2716 1299.7639 1316.9597 1340.7615 1356.7097 1371.5018 1382.6040 1388.7528 1392.8971 1404.0443 1410.3954 1414.4428 1420.6814 1437.7620 1439.7780 1452.6768 1454.7159 1457.4077 1463.6405 1471.2407 1485.9535 1502.5076 1515.6241 1530.4320 1577.1953 1587.6674 1598.7221 1604.0875 1618.8662 1630.2447 1631.9161 1633.9893 2992.4115 3012.8458 3017.8469 3030.6907 3087.6039 3093.0889 3102.3841 3117.8856 3119.3374 3120.7824 3121.1095 3123.2446 3123.6146 3131.7332 3135.6192 3141.9542 3143.3371 3144.8817 3146.9827 3158.0644 3160.1400 3163.1532 3163.9810 3206.1565</array>
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         </module>
      </module>
   </module>
</module>
