<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000067214</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-5.1699"
                        y3="-1.9907"
                        z3="0.3507"/>
                  <atom elementType="O" id="a2" x3="5.1700" y3="1.9909" z3="0.3494"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.4421"
                        y3="0.5998"
                        z3="0.0426"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.4420"
                        y3="-0.5997"
                        z3="0.0421"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.7360"
                        y3="0.2298"
                        z3="-0.0520"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.7359"
                        y3="-0.2296"
                        z3="-0.0529"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.7000"
                        y3="-1.2405"
                        z3="0.0592"/>
                  <atom elementType="C" id="a8" x3="1.7001" y3="1.2406" z3="0.0587"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.4067"
                        y3="-1.7745"
                        z3="0.1159"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.4067"
                        y3="1.7747"
                        z3="0.1164"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.0264"
                        y3="0.9205"
                        z3="-0.1847"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.0264"
                        y3="-0.9204"
                        z3="-0.1857"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.8357"
                        y3="-2.0180"
                        z3="0.1837"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.8357"
                        y3="2.0181"
                        z3="0.1828"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.2061"
                        y3="0.1474"
                        z3="-0.0393"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.2060"
                        y3="-0.1474"
                        z3="-0.0395"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.2408"
                        y3="-3.1301"
                        z3="0.3172"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.2409"
                        y3="3.1302"
                        z3="0.3187"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.1483"
                        y3="-1.3368"
                        z3="0.1816"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.1484"
                        y3="1.3368"
                        z3="0.1808"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.6797"
                        y3="-3.3915"
                        z3="0.3500"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.6798"
                        y3="3.3916"
                        z3="0.3496"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.3855"
                        y3="-3.9387"
                        z3="0.4159"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.3857"
                        y3="3.9388"
                        z3="0.4168"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.1569"
                        y3="2.2690"
                        z3="-0.5234"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.1569"
                        y3="-2.2688"
                        z3="-0.5247"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.4680"
                        y3="0.7472"
                        z3="-0.1478"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.4678"
                        y3="-0.7477"
                        z3="-0.1463"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.4180"
                        y3="2.8611"
                        z3="-0.6348"/>
                  <atom elementType="C"
                        id="a30"
                        x3="4.4180"
                        y3="-2.8613"
                        z3="-0.6346"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-5.5697"
                        y3="2.1060"
                        z3="-0.4344"/>
                  <atom elementType="C"
                        id="a32"
                        x3="5.5695"
                        y3="-2.1067"
                        z3="-0.4322"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.7324"
                        y3="-3.5858"
                        z3="0.4404"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.7323"
                        y3="3.5857"
                        z3="0.4429"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.5384"
                        y3="-4.0484"
                        z3="0.4539"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.5386"
                        y3="4.0484"
                        z3="0.4533"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.2690"
                        y3="-5.0085"
                        z3="0.5730"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.2693"
                        y3="5.0085"
                        z3="0.5745"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.2938"
                        y3="2.8825"
                        z3="-0.7439"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.2938"
                        y3="-2.8820"
                        z3="-0.7460"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.3812"
                        y3="0.1703"
                        z3="-0.0293"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.3811"
                        y3="-0.1710"
                        z3="-0.0269"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.4991"
                        y3="3.9136"
                        z3="-0.8921"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.4990"
                        y3="-3.9138"
                        z3="-0.8918"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.5469"
                        y3="2.5708"
                        z3="-0.5254"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.5468"
                        y3="-2.5718"
                        z3="-0.5218"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a44" order="S"/>
                  <bond atomRefs2="a31 a45" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
               </bondArray>
               <formula concise="C 30 H 14 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">392.3197999999997</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/C30H14O2/c31-29-17-9-3-1-7-15(17)25-23-19(11-5-13-21(23)29)28-26-16-8-2-4-10-18(16)30(32)22-14-6-12-20(24(22)26)27(25)28/h1-14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,32,23,24,25,26,27,28,17,18,21,22,11,12,15,16,9,10,13,14,7,8,5,6,3,4,19,20,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.1,32.1/rA:46O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s4s7;s3s8;s5;s6;s7;s8;s11;s12;s9;s10;s1s13s15;s2s14s16;s13;s14;s17s21;s18s22;s11;s12;s15;s16;s25;s26;s27s29;s28s30;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/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-24893.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=000067214.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000067214</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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 12 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="46">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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 0 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="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 21 21 22 22 23 24 25 25 26 26 27 27 28 28 29 29 30 30 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">19 20 4 5 10 6 9 7 11 8 12 9 13 10 14 17 18 15 25 16 26 19 21 20 22 19 27 20 28 23 33 24 34 23 35 24 36 37 38 29 39 30 40 31 41 32 42 31 43 32 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.2247 1.2247 1.4901 1.3491 1.4513 1.3491 1.4512 1.4749 1.4696 1.4749 1.4698 1.4004 1.382 1.4005 1.3818 1.3805 1.3805 1.4179 1.3965 1.4179 1.3965 1.4788 1.3923 1.479 1.3923 1.5017 1.4014 1.5016 1.4014 1.405 1.0816 1.405 1.0817 1.4067 1.0861 1.4066 1.0861 1.0875 1.0875 1.3976 1.0816 1.3977 1.0816 1.3924 1.0866 1.3925 1.0867 1.3917 1.0865 1.3915 1.0865 1.0859 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="90">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">4 4 5 3 3 6 3 3 7 4 4 8 5 5 9 6 6 10 4 4 7 3 3 8 5 5 15 6 6 16 7 7 19 8 8 20 11 11 19 12 12 20 9 9 23 10 10 24 1 1 13 2 2 14 13 13 23 14 14 24 17 17 21 18 18 22 11 11 29 12 12 30 15 15 31 16 16 32 25 25 31 26 26 32 27 27 29 28 28 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">5 10 10 6 9 9 7 11 11 8 12 12 9 13 13 10 14 14 7 17 17 8 18 18 15 25 25 16 26 26 19 21 21 20 22 22 19 27 27 20 28 28 23 33 33 24 34 34 13 15 15 14 16 16 23 35 35 24 36 36 21 37 37 22 38 38 29 39 39 30 40 40 31 41 41 32 42 42 31 43 43 32 44 44 29 45 45 30 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="90">110.3801 107.7389 141.8615 110.3785 107.7378 141.8646 104.1642 136.0184 119.7848 104.1728 136.0137 119.7798 113.9367 123.2005 122.7374 113.934 123.2109 122.7292 103.2594 137.0629 119.4297 103.2556 137.0621 119.4327 117.7112 123.9025 118.2693 117.7051 123.9045 118.2748 118.0434 118.2742 123.6441 118.0407 118.28 123.6395 121.4634 120.5221 117.9741 121.4727 120.5099 117.9775 118.5218 122.5781 118.8549 118.5199 122.5721 118.8633 119.6211 121.0596 119.3175 119.6142 121.0713 119.3127 119.5006 121.2977 119.1854 119.5037 121.2943 119.1852 121.4958 119.276 119.2083 121.4931 119.2752 119.2118 120.8463 121.5052 117.6111 120.8458 121.5003 117.6177 119.9584 121.4036 118.6299 119.9651 121.4 118.6269 120.3568 119.7756 119.8627 120.3531 119.771 119.8715 119.9128 120.0438 120.0266 119.9125 120.0415 120.0282</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="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">5 5 10 10 4 4 10 10 4 4 5 5 3 3 9 9 3 3 6 6 3 3 11 11 3 3 7 7 4 4 12 12 4 4 8 8 5 5 13 13 5 5 9 9 6 6 14 14 6 6 10 10 4 4 7 7 3 3 8 8 5 5 25 25 5 5 15 15 6 6 26 26 6 6 16 16 7 7 21 21 7 7 19 19 8 8 22 22 8 8 20 20 11 11 27 27 11 11 19 19 12 12 28 28 12 12 20 20 9 9 33 33 10 10 34 34 13 13 35 35 14 14 36 36 11 11 39 39 12 12 40 40 15 15 41 41 16 16 42 42 25 25 43 43 26 26 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="148">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 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="148">4 4 4 4 5 5 5 5 10 10 10 10 6 6 6 6 9 9 9 9 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 25 25 25 25 16 16 16 16 26 26 26 26 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 19 19 19 19 27 27 27 27 20 20 20 20 28 28 28 28 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 31 31 31 31 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="148">6 9 6 9 7 11 7 11 8 18 8 18 8 12 8 12 7 17 7 17 9 13 9 13 15 25 15 25 10 14 10 14 16 26 16 26 4 17 4 17 19 21 19 21 3 18 3 18 20 22 20 22 23 33 23 33 24 34 24 34 19 27 19 27 29 39 29 39 20 28 20 28 30 40 30 40 1 15 1 15 23 35 23 35 2 16 2 16 24 36 24 36 1 13 1 13 31 41 31 41 2 14 2 14 32 42 32 42 21 37 21 37 22 38 22 38 17 37 17 37 18 38 18 38 31 43 31 43 32 44 32 44 29 45 29 45 30 46 30 46 27 45 27 45 28 46 28 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="148">171.4021 -7.364 -7.355 173.8789 7.008 -175.1861 -174.9091 2.8968 4.0301 -169.8407 -174.0832 12.046 6.9946 -175.2336 -174.9088 2.8631 4.029 -169.8619 -174.0977 12.0113 -4.6337 171.3905 177.1217 -6.8541 -170.1385 13.8699 7.4101 -168.5814 -4.6184 171.3981 177.1643 -6.8192 -170.0791 13.9046 7.4317 -168.5846 0.1565 175.382 -175.8885 -0.663 1.0623 -176.771 176.7416 -1.0917 0.1467 175.3562 -175.8915 -0.6819 1.0201 -176.7681 176.6913 -1.0969 175.2009 -2.3254 2.0314 -175.495 175.2059 -2.3335 2.0591 -175.4802 -2.6822 179.6781 173.5407 -4.0991 179.8702 2.1467 3.8995 -173.8241 -2.7495 179.593 173.4966 -4.1609 179.9469 2.1863 3.9517 -173.8089 -176.7161 3.7645 0.9918 -178.5277 1.4027 179.9257 -176.3002 2.2228 -176.7259 3.7608 0.9345 -178.5788 1.422 179.9202 -176.2331 2.2651 177.5413 -2.9463 -4.7608 174.7515 1.651 -179.3965 -176.0695 2.883 177.6082 -2.8858 -4.677 174.829 1.6629 -179.3789 -176.0749 2.8833 -1.7227 179.9096 175.8974 -2.4703 -1.7366 179.8994 175.8957 -2.4684 -0.021 178.3478 -178.5754 -0.2067 -0.031 178.3341 -178.561 -0.196 -1.2584 179.5469 176.5513 -2.6434 -1.2502 179.5242 176.5949 -2.6307 1.0804 179.588 -177.901 0.6066 1.1295 179.5917 -177.8574 0.6048 -1.2975 -179.8053 177.8965 -0.6114 -1.357 -179.8194 177.8679 -0.5945</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="148">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">276</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">276</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">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 24310 NPrTT= 127974 LenC2= 20086 LenP2D= 62794.</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= 348 RedAO= T EigKep= 5.08D-05 NBF= 348</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348</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 9 out of a maximum of 276</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="132">0.00370 0.00979 0.01054 0.01317 0.01483 0.01589 0.01612 0.01632 0.01721 0.01755 0.01774 0.01829 0.01833 0.01861 0.01864 0.01899 0.01918 0.01985 0.01995 0.02012 0.02026 0.02052 0.02083 0.02091 0.02093 0.02110 0.02123 0.02127 0.02128 0.02128 0.02131 0.02140 0.02155 0.02161 0.02164 0.02172 0.02188 0.02192 0.02195 0.02211 0.02290 0.02720 0.04534 0.14077 0.15902 0.15947 0.15996 0.15997 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16009 0.16023 0.16302 0.21996 0.22000 0.22141 0.22177 0.22514 0.22581 0.23552 0.23575 0.24284 0.24483 0.24818 0.24890 0.24928 0.24943 0.24958 0.24975 0.24988 0.24999 0.24999 0.25076 0.25411 0.26262 0.29109 0.30947 0.31528 0.32934 0.32984 0.33701 0.33913 0.35101 0.35108 0.35171 0.35200 0.35219 0.35231 0.35263 0.35264 0.35281 0.35326 0.35385 0.35405 0.35794 0.35797 0.35809 0.36500 0.36609 0.37828 0.38411 0.38903 0.39714 0.40678 0.41930 0.42109 0.42381 0.42502 0.43230 0.44132 0.44605 0.44645 0.45620 0.45622 0.45719 0.46061 0.46122 0.46472 0.46793 0.46809 0.46975 0.48052 0.48418 0.48646 0.52818 0.53602 0.85715 0.93330</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.21299086D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00094358 0.00000030</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000024 0.00000019</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000023 0.000006 0.005269 0.000944</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">-1.788917e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 21 21 22 22 23 24 25 25 26 26 27 27 28 28 29 29 30 30 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">19 20 4 5 10 6 9 7 11 8 12 9 13 10 14 17 18 15 25 16 26 19 21 20 22 19 27 20 28 23 33 24 34 23 35 24 36 37 38 29 39 30 40 31 41 32 42 31 43 32 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.2754 1.2754 1.4935 1.405 1.4746 1.405 1.4746 1.474 1.4585 1.474 1.4585 1.4348 1.4017 1.4348 1.4017 1.4073 1.4073 1.4435 1.424 1.4435 1.424 1.4845 1.4258 1.4845 1.4258 1.5057 1.4168 1.5057 1.4168 1.4287 1.0926 1.4287 1.0926 1.4061 1.0941 1.4061 1.0941 1.0951 1.0951 1.4055 1.0902 1.4055 1.0902 1.4067 1.0947 1.4067 1.0947 1.4183 1.0954 1.4183 1.0954 1.095 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="90">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">4 4 5 3 3 6 3 3 7 4 4 8 5 5 9 6 6 10 4 4 7 3 3 8 5 5 15 6 6 16 7 7 19 8 8 20 11 11 19 12 12 20 9 9 23 10 10 24 1 1 13 2 2 14 13 13 23 14 14 24 17 17 21 18 18 22 11 11 29 12 12 30 15 15 31 16 16 32 25 25 31 26 26 32 27 27 29 28 28 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">5 10 10 6 9 9 7 11 11 8 12 12 9 13 13 10 14 14 7 17 17 8 18 18 15 25 25 16 26 26 19 21 21 20 22 22 19 27 27 20 28 28 23 33 33 24 34 34 13 15 15 14 16 16 23 35 35 24 36 36 21 37 37 22 38 38 29 39 39 30 40 40 31 41 41 32 42 42 31 43 43 32 44 44 29 45 45 30 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="90">109.2568 107.6114 143.1296 109.2565 107.6112 143.1301 106.2866 136.0747 117.6384 106.2865 136.0751 117.638 111.549 125.3832 123.0538 111.5491 125.3834 123.0536 105.2262 136.8509 117.8905 105.2261 136.8508 117.8907 118.5266 123.3311 118.1326 118.5265 123.3313 118.1325 118.4207 118.3458 123.2298 118.4206 118.3458 123.2299 123.1515 119.7617 117.0834 123.1515 119.7618 117.0834 119.5362 122.2422 118.2107 119.5361 122.242 118.2109 121.8336 121.3723 116.7929 121.8336 121.3722 116.7925 119.4598 118.8551 121.6831 119.4598 118.8551 121.6831 121.7111 118.7383 119.5499 121.7111 118.7383 119.5499 121.3443 119.2769 119.3644 121.3444 119.2769 119.3643 121.0222 117.5186 121.4582 121.0222 117.5186 121.4582 120.1551 119.8261 120.0184 120.1551 119.826 120.0184 119.5658 120.2813 120.1504 119.5658 120.2813 120.1504</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="147">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="147">5 5 10 10 4 4 10 10 4 4 5 5 3 3 9 9 3 3 6 6 3 3 11 11 3 3 7 7 4 4 12 12 4 4 8 8 5 5 13 13 5 5 9 9 6 6 14 14 6 6 10 10 4 4 7 7 3 3 8 8 5 5 25 25 5 5 15 15 6 6 26 26 6 6 16 16 7 7 21 21 7 7 19 19 8 8 22 22 8 8 20 20 11 11 27 27 11 11 19 19 12 12 28 28 12 12 20 20 9 9 33 33 10 10 34 34 13 13 35 35 14 14 36 36 11 11 39 39 12 12 40 40 15 15 41 41 16 16 42 42 25 25 43 43 26 26 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="147">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 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="147">4 4 4 4 5 5 5 5 10 10 10 10 6 6 6 6 9 9 9 9 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 25 25 25 25 16 16 16 16 26 26 26 26 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 19 19 19 19 27 27 27 27 20 20 20 20 28 28 28 28 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 31 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="147">6 9 6 9 7 11 7 11 8 18 8 18 8 12 8 12 7 17 7 17 9 13 9 13 15 25 15 25 10 14 10 14 16 26 16 26 4 17 4 17 19 21 19 21 3 18 3 18 20 22 20 22 23 33 23 33 24 34 24 34 19 27 19 27 29 39 29 39 20 28 20 28 30 40 30 40 1 15 1 15 23 35 23 35 2 16 2 16 24 36 24 36 1 13 1 13 31 41 31 41 2 14 2 14 32 42 32 42 21 37 21 37 22 38 22 38 17 37 17 37 18 38 18 38 31 43 31 43 32 44 32 44 29 45 29 45 30 46 30 46 27 45 27 45 28 46 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="147">177.7315 -2.6781 -2.6792 176.9113 2.5723 -177.1906 -176.7754 3.4617 1.5943 -176.1754 -179.0518 3.1785 2.5758 -177.1836 -176.7736 3.467 1.5961 -176.1738 -179.0483 3.1819 -1.604 177.0641 178.2103 -3.1215 -177.1637 3.9857 3.0932 -175.7574 -1.6089 177.062 178.2027 -3.1264 -177.1635 3.9907 3.0973 -175.7486 -0.0487 178.2258 -178.7532 -0.4787 0.8192 -178.5064 179.3412 0.0157 -0.0446 178.2298 -178.7518 -0.4774 0.807 -178.5126 179.3321 0.0125 178.1297 -0.6429 0.5645 -178.2081 178.1306 -0.6429 0.5656 -178.208 -1.0848 179.6065 177.8262 -1.4825 -179.9445 1.4428 1.2007 -177.4121 -1.0709 179.6117 177.8356 -1.4817 -179.9497 1.4389 1.2001 -177.4113 -179.0801 1.3186 0.2103 -179.391 0.3526 179.8546 -178.9383 0.5637 -179.1239 1.3469 0.1602 -179.369 0.3554 179.8536 -178.9293 0.569 179.2075 -1.1891 -1.4665 178.1369 0.648 -179.7077 -178.7019 0.9423 179.2491 -1.2194 -1.4165 178.115 0.6475 -179.7058 -178.7106 0.9362 -0.2137 -179.9055 178.6083 -1.0836 -0.2151 -179.9055 178.6077 -1.0826 -0.2599 179.4295 -179.7473 -0.0579 -0.2603 179.4275 -179.7439 -0.056 -0.0616 -179.8074 178.55 -1.1958 -0.0615 -179.8069 178.5487 -1.1967 0.5136 179.9476 -179.1165 0.3175 0.5137 179.9484 -179.1191 0.3156 -0.8139 179.7513 178.9314 -0.5034 -0.8138 179.7507 178.9311</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="147">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-5.1699"
                                 y3="-1.9907"
                                 z3="0.3507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="5.1700" y3="1.9909" z3="0.3494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.4421"
                                 y3="0.5998"
                                 z3="0.0426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.4420"
                                 y3="-0.5997"
                                 z3="0.0421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.7360"
                                 y3="0.2298"
                                 z3="-0.0520">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.7359"
                                 y3="-0.2296"
                                 z3="-0.0529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.7000"
                                 y3="-1.2405"
                                 z3="0.0592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="1.7001" y3="1.2406" z3="0.0587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.4067"
                                 y3="-1.7745"
                                 z3="0.1159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.4067"
                                 y3="1.7747"
                                 z3="0.1164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.0264"
                                 y3="0.9205"
                                 z3="-0.1847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.0264"
                                 y3="-0.9204"
                                 z3="-0.1857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.8357"
                                 y3="-2.0180"
                                 z3="0.1837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.8357"
                                 y3="2.0181"
                                 z3="0.1828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.2061"
                                 y3="0.1474"
                                 z3="-0.0393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.2060"
                                 y3="-0.1474"
                                 z3="-0.0395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.2408"
                                 y3="-3.1301"
                                 z3="0.3172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.2409"
                                 y3="3.1302"
                                 z3="0.3187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="4.1484"
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                           <atom elementType="C"
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                           <atom elementType="C"
                                 id="a22"
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                                 y3="3.3916"
                                 z3="0.3496">
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                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.3855"
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                           <atom elementType="C"
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                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.1569"
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                           <atom elementType="C"
                                 id="a26"
                                 x3="3.1569"
                                 y3="-2.2688"
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                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.4680"
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                                 z3="-0.1478">
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                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.4678"
                                 y3="-0.7477"
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                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.4180"
                                 y3="2.8611"
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                           <atom elementType="C"
                                 id="a30"
                                 x3="4.4180"
                                 y3="-2.8613"
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                           <atom elementType="C"
                                 id="a31"
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                                 id="a45"
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                                 z3="-0.5254">
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                                 id="a46"
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                                 y3="-2.5718"
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a42" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a43" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a44" order="S"/>
                           <bond atomRefs2="a31 a45" order="S"/>
                           <bond atomRefs2="a32 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 30 H 14 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">392.3197999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C30H14O2/c31-29-17-9-3-1-7-15(17)25-23-19(11-5-13-21(23)29)28-26-16-8-2-4-10-18(16)30(32)22-14-6-12-20(24(22)26)27(25)28/h1-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,32,23,24,25,26,27,28,17,18,21,22,11,12,15,16,9,10,13,14,7,8,5,6,3,4,19,20,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.1,32.1/rA:46O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s4s7;s3s8;s5;s6;s7;s8;s11;s12;s9;s10;s1s13s15;s2s14s16;s13;s14;s17s21;s18s22;s11;s12;s15;s16;s25;s26;s27s29;s28s30;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                  </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                     <matrix cols="1"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0002 -0.0013 -1.0298</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.0298</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-191.0476 -155.2928 -186.3872</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-33.8605 0.0214 0.0075</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-13.4718 22.2831 -8.8113 -33.8605 0.0214 0.0075</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0218 -0.0193 4.3976 0.0090 -0.0399 -43.4996 -0.0022 0.0110 -2.9499 11.8656</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12745.3433 -4577.7603 -327.2525 -1177.1363 1.0434 -118.1957 0.1156 -0.0750 -0.0245 -2935.3285 -2305.6146 -989.7241 -0.0776 0.0761 35.1640</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-5.342986"
                                 y3="-2.078508"
                                 z3="0.11742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.342974"
                                 y3="2.078464"
                                 z3="0.117931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.433353"
                                 y3="0.608081"
                                 z3="-0.006446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.433364"
                                 y3="-0.608174"
                                 z3="-0.006375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.78225"
                                 y3="0.215836"
                                 z3="-0.03281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.782264"
                                 y3="-0.215924"
                                 z3="-0.032525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.785321"
                                 y3="-1.257397"
                                 z3="0.013725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.785322"
                                 y3="1.257307"
                                 z3="0.01409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.451914"
                                 y3="-1.786878"
                                 z3="0.031424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.451912"
                                 y3="1.786785"
                                 z3="0.031514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.072234"
                                 y3="0.893456"
                                 z3="-0.095529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="3.072264"
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a42" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a43" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a44" order="S"/>
                           <bond atomRefs2="a31 a45" order="S"/>
                           <bond atomRefs2="a32 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 30 H 14 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">392.3197999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C30H14O2/c31-29-17-9-3-1-7-15(17)25-23-19(11-5-13-21(23)29)28-26-16-8-2-4-10-18(16)30(32)22-14-6-12-20(24(22)26)27(25)28/h1-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,32,23,24,25,26,27,28,17,18,21,22,11,12,15,16,9,10,13,14,7,8,5,6,3,4,19,20,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.1,32.1/rA:46O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s4s7;s3s8;s5;s6;s7;s8;s11;s12;s9;s10;s1s13s15;s2s14s16;s13;s14;s17s21;s18s22;s11;s12;s15;s16;s25;s26;s27s29;s28s30;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.987760 0.000000 8.562349 4.887090 4.669159 3.260854 5.595128 2.537170 5.109014 3.843545 3.706926 4.940534 7.049873 1.423974 6.150597 4.388665 7.860539 2.459655 3.633490 6.221084 7.528600 3.868296 6.092413 5.812591 4.987843 6.571096 7.901467 0.000000 2.820138 10.969312 5.109490 6.122089 3.793555 7.383713 4.248767 7.346005 5.677218 6.086896 2.474144 8.764152 3.826284 8.576787 1.416766 9.848973 6.542724 6.338804 2.493358 9.825652 5.048732 8.745485 6.263798 7.738040 2.818527 9.261251 0.000000 10.969333 2.820123 6.122084 5.109498 7.383713 3.793557 7.346022 4.248759 6.086922 5.677208 8.764144 2.474145 8.576814 3.826273 9.848979 1.416766 6.338857 6.542715 9.825674 2.493356 8.745529 5.048719 7.738096 6.263787 9.261225 2.818526 11.176542 0.000000 5.083715 9.861119 4.661094 6.047337 3.819998 7.000456 4.972152 6.482187 6.195160 5.063615 2.466870 8.454896 5.225505 7.460668 2.836795 9.254447 7.400805 4.797928 4.340337 8.870190 6.633218 7.266171 7.572205 6.051314 1.405534 9.288161 2.441178 10.658260 0.000000 9.861182 5.083700 6.047337 4.661111 7.000466 3.820001 6.482219 4.972144 5.063663 6.195150 8.454903 2.466872 7.460717 5.225496 9.254472 2.836794 4.798024 7.400795 8.870221 4.340338 7.266250 6.633204 6.051416 7.572192 9.288154 1.405534 10.658288 2.441177 10.679209 0.000000 4.226801 10.997753 5.436195 6.671887 4.316515 7.793914 5.140181 7.488878 6.509632 6.115797 2.858741 9.230224 5.003089 8.583930 2.457722 10.170190 7.543742 6.051082 3.804657 9.939496 6.315528 8.522600 7.444778 7.365282 2.447419 9.904458 1.406733 11.548858 1.418289 11.309036 0.000000 10.997801 4.226784 6.671885 5.436209 7.793919 4.316519 7.488906 5.140172 6.115838 6.509622 9.230224 2.858744 8.583972 5.003078 10.170207 2.457722 6.051161 7.543732 9.939526 3.804657 8.522668 6.315513 7.365367 7.444765 9.904440 2.447419 11.548874 1.406732 11.309021 1.418288 12.072293 0.000000 6.229927 7.393178 4.415368 3.067226 4.597831 3.621214 3.447863 5.042241 2.194290 5.453866 5.907979 3.665196 3.949803 6.151854 6.221815 5.064482 1.092601 6.854870 5.433141 6.204437 3.444743 7.434900 2.170442 7.716612 7.133013 2.894707 7.618683 5.680862 8.367865 3.890653 8.585125 5.212536 0.000000 7.393120 6.229935 3.067220 4.415367 3.621194 4.597832 5.042229 3.447864 5.453859 2.194289 3.665143 5.907978 6.151840 3.949804 5.064436 6.221811 6.854863 1.092602 6.204434 5.433138 7.434884 3.444746 7.716600 2.170445 2.894585 7.133007 5.680789 7.618675 3.890516 8.367855 5.212428 8.585116 7.447388 0.000000 2.654283 10.916660 5.716580 5.383461 4.721474 6.687349 3.415501 7.642134 3.955824 7.187872 5.051104 7.455806 2.176207 9.025636 4.265072 8.884224 3.474188 8.298239 2.781879 9.645083 1.094132 9.934415 2.188705 9.602609 6.449690 7.101882 5.209335 9.795091 7.095757 8.221260 6.567690 9.513905 4.351419 8.323016 0.000000 10.916620 2.654278 5.383456 5.716581 6.687339 4.721477 7.642132 3.415501 7.187874 3.955821 7.455776 5.051103 9.025634 2.176207 8.884198 4.265067 8.298246 3.474187 9.645090 2.781881 9.934415 1.094132 9.602612 2.188705 7.101818 6.449682 9.795043 5.209322 8.221178 7.095742 9.513833 6.567675 8.323032 4.351422 10.997725 0.000000 5.030072 9.799187 5.783877 4.831045 5.343817 5.795950 3.878012 7.082105 3.433637 7.116745 6.253345 6.094848 3.438483 8.336191 5.981633 7.515203 2.178305 8.443541 4.722054 8.578330 2.166870 9.502488 1.095106 9.534098 7.656075 5.347478 7.201055 8.147004 8.628085 6.219456 8.433378 7.595921 2.471806 8.786127 2.520971 10.473258 0.000000 9.799135 5.030074 4.831041 5.783880 5.795936 5.343821 7.082100 3.878014 7.116746 3.433636 6.094806 6.253344 8.336185 3.438483 7.515165 5.981628 8.443545 2.178305 8.578336 4.722054 9.502483 2.166871 9.534096 1.095106 5.347382 7.656066 8.146936 7.201043 6.219332 8.628071 7.595816 8.433363 8.786139 2.471811 10.473252 2.520971 10.541781 0.000000 5.861504 7.715776 2.997361 4.483391 2.771621 5.167442 4.224688 4.436727 5.074785 3.010061 2.175953 6.604057 5.038744 5.326965 3.449853 7.250888 6.442805 2.662051 4.760340 6.756836 6.431371 5.122658 7.007056 3.958346 1.090247 7.603750 3.908416 8.663740 2.160326 8.951632 3.431162 9.428467 7.247565 1.854803 7.180394 6.098545 8.102125 4.277678 0.000000 7.715846 5.861494 4.483393 2.997380 5.167455 2.771624 4.436761 4.224682 3.010117 5.074778 6.604073 2.175951 5.327013 5.038737 7.250920 3.449850 2.662169 6.442797 6.756862 4.760341 5.122737 6.431361 3.958454 7.007046 7.603761 1.090246 8.663779 3.908413 8.951653 2.160324 9.428500 3.431160 1.854995 7.247556 6.098623 7.180384 4.277803 8.102114 7.453074 0.000000 2.426954 11.938796 6.016826 6.896031 4.647010 8.215313 4.833173 8.295949 6.262858 7.086660 3.451245 9.550336 4.108444 9.564451 2.153800 10.702705 6.947992 7.406732 2.634240 10.769363 5.120261 9.792746 6.447836 8.813307 3.912874 9.930754 1.094724 11.995999 3.445059 11.310021 2.187391 12.279306 8.039715 6.768742 5.046688 10.851000 7.282639 9.236578 5.002727 9.248907 0.000000 11.938808 2.426934 6.896024 6.016831 8.215310 4.647011 8.295963 4.833164 7.086681 6.262847 9.550324 3.451246 9.564474 4.108433 10.702705 2.153800 7.406777 6.947981 10.769383 2.634237 9.792783 5.120247 8.813354 6.447823 9.930720 3.912873 11.995991 1.094724 11.309984 3.445058 12.279281 2.187391 6.768805 8.039707 10.851041 5.046672 9.236637 7.282625 9.248862 5.002725 12.856114 0.000000 6.152695 10.091942 5.349650 6.800032 4.703866 7.617353 5.955624 6.916903 7.105361 5.487592 3.454725 9.064209 6.296541 7.740504 3.932091 9.735466 8.363982 4.944850 5.435324 9.196000 7.710774 7.346233 8.612135 6.035361 2.169513 10.000153 3.434355 11.148518 1.095356 11.370402 2.183058 11.900208 9.295349 3.923013 8.189527 8.216705 9.678239 6.010166 2.485025 9.749378 4.355577 11.720118 0.000000 10.092024 6.152677 6.800032 5.349668 7.617364 4.703869 6.916941 5.955615 5.487648 7.105350 9.064219 3.454725 7.740562 6.296531 9.735498 3.932090 4.944965 8.363968 9.196035 5.435325 7.346330 7.710758 6.035489 8.612118 10.000150 2.169513 11.148555 3.434354 11.370408 1.095356 11.900233 2.183057 3.923180 9.295337 8.216808 8.189510 6.010327 9.678221 9.749360 2.485023 11.720165 4.355577 12.119352 0.000000 4.867503 11.995267 6.518537 7.766491 5.411438 8.878799 6.202549 8.531101 7.586745 7.139248 3.953698 10.318301 5.966428 9.584934 3.448932 11.239050 8.586452 6.968395 4.668328 10.964888 7.220995 9.441592 8.411631 8.227177 3.439021 10.998622 2.175147 12.623555 2.184156 12.403031 1.094969 13.162581 9.639301 6.060279 7.365650 10.400347 9.367697 8.357307 4.333668 10.515884 2.530210 13.337973 2.516257 12.989715 0.000000 11.995321 4.867482 7.766489 6.518552 8.878806 5.411442 8.531132 6.202540 7.139291 7.586734 10.318301 3.953700 9.584981 5.966416 11.239068 3.448932 6.968480 8.586440 10.964921 4.668328 9.441668 7.220978 8.227272 8.411615 10.998601 3.439021 12.623572 2.175147 12.403014 2.184156 13.162581 1.094969 6.060395 9.639291 10.400429 7.365632 8.357426 9.367679 10.515847 4.333666 13.338001 2.530210 12.989687 2.516257 14.253375 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2543983 0.0988128 0.0713226</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= 330 330 330 330 330 MxSgAt= 46 MxSgA2= 46.</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 24310 NPrTT= 127974 LenC2= 19952 LenP2D= 62158.</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= 348 RedAO= T EigKep= 4.92D-05 NBF= 348</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348</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= 330 330 330 330 330 MxSgAt= 46 MxSgA2= 46.</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">-1299.96474144317</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.00815739958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043415956412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.58351602049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.424641379090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.18078013019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.597264109696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.15803710574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.022743024448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.30300495829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.144967852550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.34072392024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037718961949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.34303979417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002315873938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.34377817593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000738381756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.34384004376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061867826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.34387877743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038733669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.34392040854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041631116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.34393737458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016966039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.34385360525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000083769334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.34385407772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000472475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.34386141742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007339702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.34385975464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001662786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.34377198694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000087767701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.34387315115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000101164210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.34387304484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000106308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.34387316389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000119051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.34387317291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.34387317420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.34387317444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.34387317450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.34387317454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</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">-1300.34387317</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">26</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.295974044650e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.676118380698e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.254066941061e+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=      386130 IEndB=      386130 NGot=   939524096 MDV=   939276059</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939276059 LenY=   939154514</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">6.47330392e-05 -4.96193714e-04 -4.05143622e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="46">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="46">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 6 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">-0.062271779 -0.034711402 0.009077636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.062225901 0.034654220 0.009053915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024061242 0.014290437 -0.001289160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023938300 -0.014170852 -0.001279994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033540329 -0.010543643 0.001454417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033566077 0.010454051 0.001421056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027833405 0.006378074 -0.002522206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027590462 -0.006334428 -0.002534318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010218954 0.015871672 -0.001815078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010169635 -0.015956774 -0.001815198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017999416 -0.015183671 -0.000258881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018128165 0.015225033 -0.000260789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007120935 0.016266392 -0.003118615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007264115 -0.016230630 -0.003072867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001622660 -0.014831411 0.002360617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001544995 0.014773194 0.002380692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008116960 -0.011448211 0.000300162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008113887 0.011399873 0.000275020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038574168 0.023180576 -0.005497151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038612222 -0.023058882 -0.005506642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004361311 -0.025637126 0.003016159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004340700 0.025603581 0.003038321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010570971 -0.007693451 0.001793367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010538781 0.007662799 0.001777041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002108643 0.016672781 -0.001528990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002094649 -0.016683475 -0.001502764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007258142 -0.001173259 0.000295275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007336957 0.001185008 0.000311516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008150349 0.010712817 -0.003212999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008292465 -0.010746967 -0.003201650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013651090 0.001729419 0.000706159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013808311 -0.001649861 0.000672413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008021273 -0.002547199 -0.000201678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007997927 0.002547984 -0.000191022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006511547 -0.000389708 0.000224697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006512420 0.000389979 0.000216639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000411621 -0.005070715 0.000585077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000409297 0.005085145 0.000590652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008584672 0.001991503 0.000084691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008581756 -0.001995026 0.000062654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000481799 -0.008044654 0.001477555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000442830 0.008015082 0.001469783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000199714 0.005829211 -0.001778482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000189811 -0.005847154 -0.001789522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005779852 0.002665374 -0.000147055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005716823 -0.002635706 -0.000120452</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.062271779</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014069360</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">-1300.37524763169</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.37527093410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023302409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.37526800787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002926230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.37527113223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003124351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.37527120289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.37527122799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.37527122923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.37527122916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.37527122913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000027</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">-1300.37527123</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.293928620923e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.590575384107e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.212373547832e+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=      386130 IEndB=      386130 NGot=   939524096 MDV=   939276059</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939276059 LenY=   939154514</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="348">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="348">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="348">-18.756104 -18.756103 -9.994196 -9.994192 -9.950100 -9.950098 -9.948852 -9.948849 -9.942224 -9.942079 -9.939315 -9.939313 -9.936491 -9.936489 -9.934017 -9.934012 -9.933685 -9.933680 -9.932119 -9.932115 -9.931211 -9.931208 -9.930660 -9.930658 -9.929349 -9.929347 -9.926478 -9.926475 -9.923957 -9.923955 -9.923685 -9.923682 -0.948357 -0.948331 -0.852498 -0.823908 -0.802950 -0.801314 -0.775996 -0.754295 -0.738253 -0.724529 -0.709414 -0.707294 -0.697200 -0.696463 -0.670753 -0.662540 -0.625580 -0.613997 -0.602076 -0.585104 -0.578895 -0.574320 -0.555880 -0.547748 -0.530192 -0.520862 -0.503061 -0.502768 -0.492223 -0.475741 -0.452169 -0.445940 -0.441698 -0.435694 -0.434169 -0.428492 -0.428226 -0.416765 -0.407506 -0.402660 -0.399709 -0.397291 -0.395746 -0.391056 -0.381997 -0.377355 -0.371529 -0.368969 -0.365594 -0.357605 -0.352730 -0.350055 -0.343718 -0.339299 -0.334436 -0.333966 -0.324959 -0.321852 -0.316945 -0.311441 -0.311360 -0.306121 -0.301235 -0.268252 -0.259927 -0.248510 -0.247147 -0.247113 -0.246681 -0.211374 -0.211136 -0.209208 -0.204425 -0.152894 -0.119843 -0.100705 -0.067893 -0.061770 -0.060659 -0.048652 -0.028007 -0.005103 -0.001900 0.023607 0.048713 0.056776 0.061514 0.080014 0.093406 0.094783 0.099496 0.105148 0.109634 0.112796 0.117298 0.122866 0.123935 0.135278 0.135950 0.136390 0.145155 0.148671 0.152954 0.160299 0.164097 0.164789 0.169448 0.174148 0.176462 0.188035 0.190559 0.195951 0.198911 0.201298 0.204580 0.209920 0.212179 0.217785 0.218494 0.223016 0.227581 0.239306 0.244203 0.244386 0.247728 0.250056 0.251964 0.260623 0.265434 0.265699 0.268390 0.271006 0.272184 0.280532 0.287522 0.290559 0.295084 0.296212 0.299980 0.306949 0.317288 0.317381 0.322279 0.327316 0.331121 0.333829 0.334703 0.337329 0.340942 0.342984 0.346723 0.347325 0.349032 0.349684 0.352129 0.352681 0.358799 0.360691 0.362975 0.365278 0.374784 0.374870 0.380434 0.381175 0.384451 0.388027 0.390976 0.392444 0.397681 0.408452 0.411365 0.423527 0.425391 0.426321 0.426743 0.435149 0.435643 0.438596 0.445647 0.451392 0.461531 0.472711 0.474181 0.479750 0.482302 0.492988 0.496418 0.498300 0.508595 0.512401 0.513815 0.530219 0.530507 0.537269 0.539211 0.542200 0.556336 0.564928 0.570143 0.577513 0.577874 0.589203 0.594057 0.603241 0.610280 0.618115 0.619427 0.630376 0.635342 0.640335 0.640508 0.647473 0.651941 0.657790 0.658388 0.675467 0.694740 0.700865 0.708313 0.713105 0.747693 0.761610 0.784091 0.800818 0.808013 0.808922 0.821906 0.841411 0.842017 0.863476 0.879510 0.884504 0.890503 0.905183 0.911794 0.925627 0.937451 0.945327 0.953014 0.955238 0.966587 0.973204 0.984463 0.993055 0.995670 1.001464 1.023242 1.027030 1.035905 1.039587 1.063143 1.071613 1.074935 1.097012 1.102706 1.127974 1.128249 1.148161 1.149344 1.165728 1.170236 1.180100 1.189124 1.199298 1.207959 1.215601 1.229955 1.239428 1.255393 1.264297 1.279189 1.280970 1.286050 1.309823 1.318820 1.329242 1.415702 1.420494 1.440156 1.451344 1.483900 1.498466 1.689323 1.703893 22.208797 22.406064 22.442205 22.447337 22.492884 22.496431 22.544136 22.561485 22.562640 22.568099 22.591227 22.595061 22.612532 22.615071 22.642380 22.658700 22.682968 22.686215 22.699042 22.713549 22.718919 22.726396 22.734699 22.753249 22.774221 22.780094 22.803461 22.815041 22.824601 22.835874 41.552321 41.556380</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="348">29.117024 29.117062 15.953942 15.954456 15.951748 15.951841 15.952972 15.953205 15.952539 15.951841 15.952083 15.952271 15.952270 15.952562 15.953905 15.954472 15.949229 15.949788 15.954801 15.955249 15.950762 15.951166 15.953120 15.953394 15.955230 15.955459 15.955203 15.955530 15.953988 15.954218 15.953256 15.953551 2.595399 2.595836 1.474019 1.514833 1.507943 1.495777 1.533631 1.537658 1.574393 1.641054 1.628801 1.640311 1.659883 1.670474 1.689499 1.684070 1.719714 1.550499 1.604706 1.555479 1.507223 1.521206 1.530052 1.625149 1.488255 1.432165 1.519043 1.137437 1.481556 1.257998 1.400094 1.522740 1.380721 1.334426 1.405211 1.432972 1.423445 1.371669 0.919304 1.292200 1.300587 1.504066 1.638211 1.043360 1.500034 1.484178 1.957385 1.939852 1.179912 1.518683 1.403474 0.993011 1.106896 1.611642 1.408262 1.469594 1.447516 1.629639 1.598204 1.694694 1.572071 1.196939 1.064426 1.264589 1.157028 1.355327 1.203907 1.391641 1.194666 2.358757 2.364982 1.435406 1.290392 1.561766 1.620279 1.592582 1.446332 1.452601 1.467834 1.489749 1.538299 1.805057 1.602275 1.885789 1.713535 1.319640 1.233333 1.758533 1.350662 1.395737 1.140658 1.854619 1.289583 1.330857 1.179939 1.357436 1.312155 1.270887 2.040146 1.192631 1.352551 2.002265 1.008770 1.185457 1.529121 1.710917 1.167122 1.507130 1.198683 1.460439 1.695121 1.587973 1.383294 1.496083 1.627021 1.514481 1.490928 1.391741 1.650082 2.284766 1.330747 1.041863 1.769987 1.170322 1.662006 1.495540 1.305736 1.903989 1.436548 1.650016 1.658296 1.344718 1.679106 1.853828 1.631062 1.485388 1.508846 1.961260 1.354345 1.803248 1.780108 1.684671 1.667743 1.980392 1.761468 1.489719 1.821057 1.780292 1.637855 1.934443 1.889647 1.523010 1.870651 1.740539 1.843914 1.919756 1.524297 1.879823 2.029599 1.451045 2.039882 1.603918 1.465913 1.819922 1.704435 1.577481 1.682665 1.514213 2.048121 2.221896 2.124170 2.155878 2.640132 1.968021 1.857459 2.325376 1.490502 1.497888 2.019470 1.787956 2.075942 2.292005 1.588789 1.564758 2.462914 2.249467 2.099085 2.859444 2.427326 1.597147 1.890583 2.149410 2.125167 2.135202 2.180272 1.828485 1.720810 2.012503 2.241240 2.646777 1.654929 2.192200 2.516685 3.097835 1.831274 2.569138 2.839879 2.471275 2.819854 2.757085 2.944599 2.196200 2.158125 2.489631 2.848737 2.819310 2.681729 2.797281 3.229178 2.410765 2.708608 2.427244 2.507046 2.554690 2.501076 2.492392 2.346847 2.269422 2.191458 2.587265 2.356813 2.471659 2.426485 2.706881 2.789879 2.803739 2.759870 2.841456 2.870792 2.775705 2.753658 2.865434 2.686410 2.846485 2.891678 2.859292 2.730266 2.787849 2.662445 2.649188 2.696217 2.727170 2.689527 2.772183 2.993771 2.832183 2.657687 2.653180 2.918417 3.008266 2.684754 2.713809 2.948571 2.951826 3.040177 3.000323 2.914179 2.945637 3.039385 3.176670 3.081852 3.015791 2.877354 3.193018 3.107115 3.182703 2.963438 2.826733 2.913466 2.903482 2.897497 2.903875 5.191730 5.185588 57.417167 57.408757 57.406564 57.408633 57.410285 57.416793 57.418590 57.406484 57.402057 57.408436 57.408055 57.410038 57.412267 57.404177 57.404537 57.402522 57.410188 57.404268 57.397740 57.399476 57.396888 57.400259 57.390193 57.404078 57.384966 57.383687 57.399740 57.386596 57.393192 57.389683 105.843280 105.842817</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.293928620923D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11461.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jun  2 02:40:51 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="46">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">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 C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">-0.156094 -0.156084 -0.166083 -0.165840 0.226066 0.226049 -0.320864 -0.320729 0.465289 0.465080 0.372993 0.372983 0.326128 0.325934 0.239817 0.239892 -0.425515 -0.425554 -0.353526 -0.353500 -0.449777 -0.449666 -0.251677 -0.251667 -0.404045 -0.404111 -0.420125 -0.420094 -0.253372 -0.253339 -0.238634 -0.238580 0.251874 0.251897 0.286014 0.286005 0.237676 0.237697 0.250623 0.250633 0.296479 0.296426 0.240279 0.240315 0.246389 0.246335</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="100">-9.95010 -9.94885 -9.94885 -9.94222 -9.94208 -9.93931 -9.93931 -9.93649 -9.93649 -9.93402 -9.93401 -9.93369 -9.93368 -9.93212 -9.93212 -9.93121 -9.93121 -9.93066 -9.93066 -9.92935 -9.92935 -9.92648 -9.92648 -9.92396 -9.92395 -9.92369 -9.92368 -0.94836 -0.94833 -0.85250 -0.82391 -0.80295 -0.80131 -0.77600 -0.75429 -0.73825 -0.72453 -0.70941 -0.70729 -0.69720 -0.69646 -0.67075 -0.66254 -0.62558 -0.61400 -0.60208 -0.58510 -0.57890 -0.57432 -0.55588 -0.54775 -0.53019 -0.52086 -0.50306 -0.50277 -0.49222 -0.47574 -0.45217 -0.44594 -0.44170 -0.43569 -0.43417 -0.42849 -0.42823 -0.41676 -0.40751 -0.40266 -0.39971 -0.39729 -0.39575 -0.39106 -0.38200 -0.37736 -0.37153 -0.36897 -0.36559 -0.35761 -0.35273 -0.35005 -0.34372 -0.33930 -0.33444 -0.33397 -0.32496 -0.32185 -0.31694 -0.31144 -0.31136 -0.30612 -0.30123 -0.26825 -0.25993 -0.24851 -0.24715 -0.24711 -0.24668 -0.21137 -0.21114 -0.20921 -0.20442</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="243">-0.15289 -0.11984 -0.10070 -0.06789 -0.06177 -0.06066 -0.04865 -0.02801 -0.00510 -0.00190 0.02361 0.04871 0.05678 0.06151 0.08001 0.09341 0.09478 0.09950 0.10515 0.10963 0.11280 0.11730 0.12287 0.12394 0.13528 0.13595 0.13639 0.14515 0.14867 0.15295 0.16030 0.16410 0.16479 0.16945 0.17415 0.17646 0.18803 0.19056 0.19595 0.19891 0.20130 0.20458 0.20992 0.21218 0.21779 0.21849 0.22302 0.22758 0.23931 0.24420 0.24439 0.24773 0.25006 0.25196 0.26062 0.26543 0.26570 0.26839 0.27101 0.27218 0.28053 0.28752 0.29056 0.29508 0.29621 0.29998 0.30695 0.31729 0.31738 0.32228 0.32732 0.33112 0.33383 0.33470 0.33733 0.34094 0.34298 0.34672 0.34733 0.34903 0.34968 0.35213 0.35268 0.35880 0.36069 0.36298 0.36528 0.37478 0.37487 0.38043 0.38117 0.38445 0.38803 0.39098 0.39244 0.39768 0.40845 0.41136 0.42353 0.42539 0.42632 0.42674 0.43515 0.43564 0.43860 0.44565 0.45139 0.46153 0.47271 0.47418 0.47975 0.48230 0.49299 0.49642 0.49830 0.50860 0.51240 0.51381 0.53022 0.53051 0.53727 0.53921 0.54220 0.55634 0.56493 0.57014 0.57751 0.57787 0.58920 0.59406 0.60324 0.61028 0.61812 0.61943 0.63038 0.63534 0.64033 0.64051 0.64747 0.65194 0.65779 0.65839 0.67547 0.69474 0.70087 0.70831 0.71311 0.74769 0.76161 0.78409 0.80082 0.80801 0.80892 0.82191 0.84141 0.84202 0.86348 0.87951 0.88450 0.89050 0.90518 0.91179 0.92563 0.93745 0.94533 0.95301 0.95524 0.96659 0.97320 0.98446 0.99305 0.99567 1.00146 1.02324 1.02703 1.03590 1.03959 1.06314 1.07161 1.07493 1.09701 1.10271 1.12797 1.12825 1.14816 1.14934 1.16573 1.17024 1.18010 1.18912 1.19930 1.20796 1.21560 1.22995 1.23943 1.25539 1.26430 1.27919 1.28097 1.28605 1.30982 1.31882 1.32924 1.41570 1.42049 1.44016 1.45134 1.48390 1.49847 1.68932 1.70389 22.20880 22.40606 22.44221 22.44734 22.49288 22.49643 22.54414 22.56148 22.56264 22.56810 22.59123 22.59506 22.61253 22.61507 22.64238 22.65870 22.68297 22.68621 22.69904 22.71355 22.71892 22.72640 22.73470 22.75325 22.77422 22.78009 22.80346 22.81504 22.82460 22.83587 41.55232 41.55638</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="348">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</array>
                        <array dataType="xsd:string"
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                        x3="-4.55072548"
                        y3="4.00126682"
                        z3="-0.39668861"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.55082946"
                        y3="-4.00125766"
                        z3="-0.39677706"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.6353985"
                        y3="2.60013968"
                        z3="-0.24658877"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.63546914"
                        y3="-2.60012666"
                        z3="-0.24624883"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a44" order="S"/>
                  <bond atomRefs2="a31 a45" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">392.3197999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C30H14O2/c31-29-17-9-3-1-7-15(17)25-23-19(11-5-13-21(23)29)28-26-16-8-2-4-10-18(16)30(32)22-14-6-12-20(24(22)26)27(25)28/h1-14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,32,23,24,25,26,27,28,17,18,21,22,11,12,15,16,9,10,13,14,7,8,5,6,3,4,19,20,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.1,32.1/rA:46O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s4s7;s3s8;s5;s6;s7;s8;s11;s12;s9;s10;s1s13s15;s2s14s16;s13;s14;s17s21;s18s22;s11;s12;s15;s16;s25;s26;s27s29;s28s30;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/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">000067214</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">132</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H14O2)]</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="-5.34299"
                        y3="-2.07851"
                        z3="0.11742"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.34297"
                        y3="2.07846"
                        z3="0.11793"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.43335"
                        y3="0.60808"
                        z3="-0.00645"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.43336"
                        y3="-0.60817"
                        z3="-0.00638"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.78225"
                        y3="0.21584"
                        z3="-0.03281"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.78226"
                        y3="-0.21592"
                        z3="-0.03253"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.78532"
                        y3="-1.2574"
                        z3="0.01373"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.78532"
                        y3="1.25731"
                        z3="0.01409"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.45191"
                        y3="-1.78688"
                        z3="0.03142"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.45191"
                        y3="1.78679"
                        z3="0.03151"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.07223"
                        y3="0.89346"
                        z3="-0.09553"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.07226"
                        y3="-0.89353"
                        z3="-0.09516"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.92953"
                        y3="-2.06544"
                        z3="0.06499"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.92951"
                        y3="2.06536"
                        z3="0.0656"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.27368"
                        y3="0.09518"
                        z3="-0.04019"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.27369"
                        y3="-0.09525"
                        z3="-0.03958"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.2992"
                        y3="-3.18342"
                        z3="0.11418"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.29917"
                        y3="3.18332"
                        z3="0.11422"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.26021"
                        y3="-1.40742"
                        z3="0.05554"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.2602"
                        y3="1.40732"
                        z3="0.05663"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.75734"
                        y3="-3.47894"
                        z3="0.13843"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.75731"
                        y3="3.47885"
                        z3="0.13895"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.45847"
                        y3="-4.01694"
                        z3="0.16471"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.45843"
                        y3="4.01685"
                        z3="0.16496"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.20917"
                        y3="2.30418"
                        z3="-0.23267"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.20923"
                        y3="-2.30422"
                        z3="-0.23255"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.54077"
                        y3="0.72698"
                        z3="-0.09063"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.5408"
                        y3="-0.72701"
                        z3="-0.09004"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.47431"
                        y3="2.91403"
                        z3="-0.28768"/>
                  <atom elementType="C"
                        id="a30"
                        x3="4.47438"
                        y3="-2.91404"
                        z3="-0.28757"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-5.64986"
                        y3="2.12457"
                        z3="-0.20782"/>
                  <atom elementType="C"
                        id="a32"
                        x3="5.64992"
                        y3="-2.12458"
                        z3="-0.20748"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.68253"
                        y3="-3.66065"
                        z3="0.16144"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.68257"
                        y3="3.66055"
                        z3="0.16129"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.6448"
                        y3="-4.11745"
                        z3="0.18125"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.64475"
                        y3="4.11737"
                        z3="0.18198"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.32448"
                        y3="-5.10182"
                        z3="0.23057"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.32442"
                        y3="5.10173"
                        z3="0.23078"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.31422"
                        y3="2.92081"
                        z3="-0.31914"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.3143"
                        y3="-2.92085"
                        z3="-0.31921"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.42746"
                        y3="0.08688"
                        z3="-0.04107"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.42748"
                        y3="-0.08691"
                        z3="-0.04025"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.55072"
                        y3="4.00127"
                        z3="-0.39669"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.55083"
                        y3="-4.00126"
                        z3="-0.39678"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.6354"
                        y3="2.60014"
                        z3="-0.24659"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.63547"
                        y3="-2.60013"
                        z3="-0.24625"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a44" order="S"/>
                  <bond atomRefs2="a31 a45" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
               </bondArray>
               <formula concise="C 30 H 14 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">392.3197999999997</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/C30H14O2/c31-29-17-9-3-1-7-15(17)25-23-19(11-5-13-21(23)29)28-26-16-8-2-4-10-18(16)30(32)22-14-6-12-20(24(22)26)27(25)28/h1-14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,32,23,24,25,26,27,28,17,18,21,22,11,12,15,16,9,10,13,14,7,8,5,6,3,4,19,20,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.1,32.1/rA:46O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s4s7;s3s8;s5;s6;s7;s8;s11;s12;s9;s10;s1s13s15;s2s14s16;s13;s14;s17s21;s18s22;s11;s12;s15;s16;s25;s26;s27s29;s28s30;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/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-3904.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=000067214-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">000067214</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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 12 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="46">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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 0 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="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000108 0.000020 0.021233 0.005764</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">-3.382142e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2783.8979255797</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">348</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">824</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">348</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">105</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">105</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-5.342986"
                                 y3="-2.078508"
                                 z3="0.11742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.342974"
                                 y3="2.078464"
                                 z3="0.117931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.433353"
                                 y3="0.608081"
                                 z3="-0.006446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.433364"
                                 y3="-0.608174"
                                 z3="-0.006375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.78225"
                                 y3="0.215836"
                                 z3="-0.03281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.782264"
                                 y3="-0.215924"
                                 z3="-0.032525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.785321"
                                 y3="-1.257397"
                                 z3="0.013725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.785322"
                                 y3="1.257307"
                                 z3="0.01409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.451914"
                                 y3="-1.786878"
                                 z3="0.031424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.451912"
                                 y3="1.786785"
                                 z3="0.031514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.072234"
                                 y3="0.893456"
                                 z3="-0.095529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.072264"
                                 y3="-0.893525"
                                 z3="-0.095159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.929525"
                                 y3="-2.065445"
                                 z3="0.064991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.929512"
                                 y3="2.065358"
                                 z3="0.065604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.273679"
                                 y3="0.095182"
                                 z3="-0.040191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.273693"
                                 y3="-0.095245"
                                 z3="-0.039575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.299196"
                                 y3="-3.183418"
                                 z3="0.114179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.29917"
                                 y3="3.183325"
                                 z3="0.114224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.260212"
                                 y3="-1.407415"
                                 z3="0.055537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.260198"
                                 y3="1.40732"
                                 z3="0.056631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.757337"
                                 y3="-3.478937"
                                 z3="0.138427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.757306"
                                 y3="3.478853"
                                 z3="0.138949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.458465"
                                 y3="-4.016939"
                                 z3="0.164709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.458426"
                                 y3="4.016851"
                                 z3="0.164956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.209165"
                                 y3="2.304181"
                                 z3="-0.232671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.20923"
                                 y3="-2.304223"
                                 z3="-0.232546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.540766"
                                 y3="0.726982"
                                 z3="-0.090634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.540795"
                                 y3="-0.727014"
                                 z3="-0.090042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.474306"
                                 y3="2.914031"
                                 z3="-0.287681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.474385"
                                 y3="-2.914043"
                                 z3="-0.287571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.649858"
                                 y3="2.124574"
                                 z3="-0.207818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="5.649918"
                                 y3="-2.124583"
                                 z3="-0.207475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.682532"
                                 y3="-3.660653"
                                 z3="0.161442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.682572"
                                 y3="3.660554"
                                 z3="0.161286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.644798"
                                 y3="-4.117455"
                                 z3="0.181247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.644755"
                                 y3="4.117372"
                                 z3="0.181979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.324477"
                                 y3="-5.10182"
                                 z3="0.230568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.324422"
                                 y3="5.101733"
                                 z3="0.230778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.31422"
                                 y3="2.920814"
                                 z3="-0.319136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.314303"
                                 y3="-2.920854"
                                 z3="-0.319211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.427462"
                                 y3="0.086878"
                                 z3="-0.041065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.427477"
                                 y3="-0.086909"
                                 z3="-0.040248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.550725"
                                 y3="4.001267"
                                 z3="-0.396689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.550829"
                                 y3="-4.001258"
                                 z3="-0.396777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.635399"
                                 y3="2.60014"
                                 z3="-0.246589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.635469"
                                 y3="-2.600127"
                                 z3="-0.246249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a42" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a43" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a44" order="S"/>
                           <bond atomRefs2="a31 a45" order="S"/>
                           <bond atomRefs2="a32 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 30 H 14 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">392.3197999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C30H14O2/c31-29-17-9-3-1-7-15(17)25-23-19(11-5-13-21(23)29)28-26-16-8-2-4-10-18(16)30(32)22-14-6-12-20(24(22)26)27(25)28/h1-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,32,23,24,25,26,27,28,17,18,21,22,11,12,15,16,9,10,13,14,7,8,5,6,3,4,19,20,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.1,32.1/rA:46O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s4s7;s3s8;s5;s6;s7;s8;s11;s12;s9;s10;s1s13s15;s2s14s16;s13;s14;s17s21;s18s22;s11;s12;s15;s16;s25;s26;s27s29;s28s30;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 11.466044 0.000000 5.598000 5.961833 0.000000 5.961831 5.598013 1.493477 0.000000 4.238564 7.366201 1.405018 2.364030 0.000000 7.366199 4.238574 2.364027 1.405018 3.590568 0.000000 3.652664 7.870922 2.303960 2.311808 1.473971 3.716782 0.000000 7.870903 3.652666 2.311803 2.303959 3.716777 1.473971 4.367291 0.000000 4.900513 6.966282 2.395330 1.474615 2.405158 2.731948 1.434795 3.777908 0.000000 6.966255 4.900513 1.474611 2.395331 2.731940 2.405157 3.777906 1.434794 3.686186 0.000000 3.746229 8.500914 2.655761 3.814716 1.458479 4.980045 2.508834 4.872397 3.750518 3.637827 0.000000 8.500930 3.746231 3.814714 2.655767 4.980048 1.458481 4.872411 2.508831 3.637847 3.750514 6.399075 0.000000 2.414066 9.252514 3.658377 3.665754 2.555396 5.062726 1.401703 5.768280 2.493448 5.125906 2.966686 6.117231 0.000000 9.252488 2.414065 3.665748 3.658375 5.062718 2.555397 5.768279 1.401703 5.125908 2.493445 6.117211 2.966684 7.168811 0.000000 2.427589 9.820307 3.874572 4.759423 2.494360 6.063934 2.832720 6.169682 4.260653 5.019748 1.443528 7.412384 2.546787 7.468517 0.000000 9.820310 2.427587 4.759417 3.874574 6.063931 2.494360 6.169691 2.832714 5.019763 4.260646 7.412375 1.443528 7.468532 2.546780 8.549493 0.000000 5.163396 7.715018 3.795789 2.680123 3.711601 3.627674 2.434793 4.906656 1.407301 5.027317 4.935040 4.080953 2.858481 6.162513 5.154567 5.520124 0.000000 7.714974 5.163399 2.680118 3.795789 3.627660 3.711603 4.906650 2.434794 5.027315 1.407301 4.080914 4.935038 6.162506 2.858481 5.520092 5.154562 6.394799 0.000000 1.275380 10.216478 4.325612 4.761541 2.963620 6.159458 2.479786 6.606886 3.827232 5.692768 2.593862 7.352006 1.484527 7.984509 1.505703 8.634719 4.341345 6.470417 0.000000 10.216449 1.275381 4.761532 4.325603 6.159449 2.963617 6.606880 2.479783 5.692762 3.827227 7.351991 2.593861 7.984503 1.484527 8.634705 1.505702 6.470414 4.341342 8.973300 0.000000 2.940616 9.823450 4.703786 4.294511 3.825110 5.593251 2.428087 6.563781 2.861728 6.167539 4.389956 6.381470 1.425834 7.942592 3.886583 7.804898 2.475960 7.329977 2.560607 8.551491 0.000000 9.823414 2.940614 4.294505 4.703787 5.593241 3.825113 6.563780 2.428088 6.167542 2.861726 6.381441 4.389954 7.942591 1.425834 7.804875 3.886576 7.329985 2.475961 8.551499 2.560607 8.878183 0.000000 4.341573 9.133219 4.740354 3.902303 4.249733 4.998894 2.782931 6.193748 2.450323 6.111505 5.175322 5.509152 2.445872 7.500567 4.987680 6.948313 1.428711 7.411857 3.830316 7.882726 1.406131 8.600017 0.000000 9.133174 4.341574 3.902297 4.740355 4.998881 4.249736 6.193743 2.782931 6.111506 2.450321 5.509113 5.175319 7.500562 2.445872 6.948280 4.987674 7.411861 1.428711 7.882731 3.830315 8.600012 1.406132 8.546931 0.000000 4.887097 8.562298 3.260838 4.669158 2.537167 5.595119 3.843551 5.108986 4.940541 3.706882 1.423974 7.049864 4.388671 6.150558 2.459658 7.860515 6.221091 3.633407 3.868295 7.528575 5.812600 6.092350 6.571105 4.987760 0.000000 8.562349 4.887089 4.669159 3.260854 5.595129 2.537170 5.109015 3.843545 3.706926 4.940534 7.049873 1.423975 6.150598 4.388664 7.860539 2.459655 3.633491 6.221084 7.528600 3.868295 6.092413 5.812591 4.987844 6.571096 7.901467 0.000000 2.820138 10.969312 5.109490 6.122089 3.793555 7.383713 4.248767 7.346004 5.677218 6.086895 2.474144 8.764151 3.826284 8.576787 1.416766 9.848973 6.542724 6.338804 2.493358 9.825652 5.048733 8.745485 6.263798 7.738039 2.818527 9.261251 0.000000 10.969333 2.820123 6.122084 5.109498 7.383714 3.793557 7.346023 4.248759 6.086923 5.677208 8.764144 2.474146 8.576815 3.826273 9.848979 1.416766 6.338858 6.542714 9.825674 2.493356 8.745529 5.048719 7.738097 6.263786 9.261225 2.818526 11.176542 0.000000 5.083715 9.861120 4.661094 6.047337 3.819998 7.000456 4.972152 6.482187 6.195160 5.063615 2.466871 8.454896 5.225505 7.460669 2.836796 9.254447 7.400805 4.797929 4.340338 8.870191 6.633219 7.266172 7.572206 6.051314 1.405534 9.288161 2.441178 10.658261 0.000000 9.861182 5.083700 6.047337 4.661111 7.000466 3.820001 6.482220 4.972144 5.063663 6.195150 8.454903 2.466872 7.460717 5.225495 9.254472 2.836794 4.798025 7.400794 8.870222 4.340337 7.266250 6.633204 6.051417 7.572191 9.288155 1.405534 10.658288 2.441177 10.679210 0.000000 4.226801 10.997754 5.436196 6.671887 4.316515 7.793914 5.140180 7.488878 6.509633 6.115797 2.858742 9.230223 5.003089 8.583930 2.457722 10.170190 7.543742 6.051082 3.804657 9.939497 6.315528 8.522601 7.444779 7.365282 2.447419 9.904458 1.406733 11.548859 1.418289 11.309037 0.000000 10.997801 4.226785 6.671885 5.436209 7.793920 4.316519 7.488906 5.140172 6.115838 6.509622 9.230224 2.858744 8.583972 5.003078 10.170207 2.457722 6.051161 7.543731 9.939526 3.804657 8.522667 6.315513 7.365368 7.444765 9.904440 2.447418 11.548874 1.406733 11.309022 1.418288 12.072294 0.000000 6.229927 7.393178 4.415368 3.067226 4.597831 3.621214 3.447863 5.042240 2.194289 5.453865 5.907979 3.665196 3.949803 6.151854 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2.188705 7.101818 6.449682 9.795043 5.209322 8.221178 7.095742 9.513833 6.567675 8.323032 4.351422 10.997725 0.000000 5.030073 9.799187 5.783878 4.831046 5.343818 5.795950 3.878013 7.082105 3.433637 7.116745 6.253345 6.094848 3.438483 8.336191 5.981633 7.515203 2.178305 8.443542 4.722055 8.578330 2.166870 9.502489 1.095106 9.534097 7.656075 5.347478 7.201055 8.147004 8.628086 6.219456 8.433379 7.595920 2.471806 8.786128 2.520971 10.473258 0.000000 9.799135 5.030075 4.831041 5.783880 5.795936 5.343821 7.082101 3.878014 7.116746 3.433637 6.094806 6.253344 8.336186 3.438484 7.515165 5.981628 8.443545 2.178306 8.578336 4.722054 9.502483 2.166871 9.534097 1.095107 5.347382 7.656067 8.146936 7.201043 6.219332 8.628071 7.595816 8.433364 8.786139 2.471811 10.473253 2.520971 10.541782 0.000000 5.861504 7.715776 2.997360 4.483391 2.771621 5.167442 4.224687 4.436726 5.074785 3.010060 2.175952 6.604056 5.038743 5.326965 3.449853 7.250887 6.442805 2.662052 4.760339 6.756836 6.431371 5.122658 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9.564474 4.108432 10.702705 2.153800 7.406777 6.947981 10.769383 2.634237 9.792782 5.120247 8.813355 6.447823 9.930720 3.912873 11.995991 1.094723 11.309984 3.445058 12.279282 2.187391 6.768805 8.039707 10.851041 5.046673 9.236637 7.282625 9.248862 5.002726 12.856114 0.000000 6.152694 10.091942 5.349650 6.800032 4.703865 7.617353 5.955623 6.916903 7.105361 5.487592 3.454725 9.064208 6.296541 7.740504 3.932092 9.735466 8.363981 4.944850 5.435324 9.196000 7.710774 7.346233 8.612135 6.035361 2.169513 10.000152 3.434355 11.148518 1.095356 11.370401 2.183058 11.900208 9.295349 3.923013 8.189527 8.216704 9.678240 6.010166 2.485025 9.749378 4.355577 11.720117 0.000000 10.092024 6.152677 6.800032 5.349668 7.617365 4.703869 6.916942 5.955615 5.487647 7.105350 9.064219 3.454726 7.740562 6.296530 9.735498 3.932090 4.944965 8.363968 9.196035 5.435325 7.346329 7.710758 6.035489 8.612118 10.000150 2.169513 11.148554 3.434355 11.370408 1.095357 11.900233 2.183058 3.923180 9.295337 8.216807 8.189510 6.010326 9.678222 9.749359 2.485023 11.720165 4.355577 12.119352 0.000000 4.867503 11.995267 6.518538 7.766492 5.411438 8.878800 6.202549 8.531102 7.586745 7.139248 3.953699 10.318302 5.966428 9.584935 3.448933 11.239050 8.586452 6.968396 4.668328 10.964889 7.220996 9.441593 8.411632 8.227177 3.439021 10.998622 2.175147 12.623556 2.184156 12.403032 1.094969 13.162581 9.639301 6.060280 7.365651 10.400348 9.367698 8.357308 4.333669 10.515884 2.530210 13.337974 2.516258 12.989716 0.000000 11.995321 4.867482 7.766489 6.518552 8.878806 5.411442 8.531132 6.202540 7.139291 7.586734 10.318301 3.953701 9.584981 5.966416 11.239068 3.448932 6.968480 8.586439 10.964921 4.668327 9.441668 7.220978 8.227272 8.411615 10.998602 3.439020 12.623572 2.175147 12.403014 2.184155 13.162581 1.094969 6.060395 9.639291 10.400429 7.365633 8.357426 9.367680 10.515847 4.333666 13.338001 2.530210 12.989687 2.516257 14.253376 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C30H14O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.375424"
                                 y3="-1.993096"
                                 z3="-0.13586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.375402"
                                 y3="1.993118"
                                 z3="-0.136371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.423616"
                                 y3="0.61494"
                                 z3="-0.011994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.423616"
                                 y3="-0.614968"
                                 z3="-0.012065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.77859"
                                 y3="0.244233"
                                 z3="0.01437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.778593"
                                 y3="-0.244256"
                                 z3="0.014085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.80513"
                                 y3="-1.228764"
                                 z3="-0.032165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.80512"
                                 y3="1.22874"
                                 z3="-0.03253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.480327"
                                 y3="-1.779419"
                                 z3="-0.049864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.480314"
                                 y3="1.779392"
                                 z3="-0.049954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.057616"
                                 y3="0.942317"
                                 z3="0.077089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.057635"
                                 y3="-0.942321"
                                 z3="0.076719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.962061"
                                 y3="-2.018482"
                                 z3="-0.083431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.962037"
                                 y3="2.018461"
                                 z3="-0.084044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.271625"
                                 y3="0.163284"
                                 z3="0.021751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.271629"
                                 y3="-0.163281"
                                 z3="0.021135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.349876"
                                 y3="-3.178215"
                                 z3="-0.132619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.349839"
                                 y3="3.178188"
                                 z3="-0.132664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.282097"
                                 y3="-1.339337"
                                 z3="-0.073977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.282072"
                                 y3="1.339308"
                                 z3="-0.075071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.812413"
                                 y3="-3.434537"
                                 z3="-0.156867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.812371"
                                 y3="3.43452"
                                 z3="-0.157389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.522276"
                                 y3="-3.993162"
                                 z3="-0.183149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.522226"
                                 y3="3.993141"
                                 z3="-0.183396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.172056"
                                 y3="2.355045"
                                 z3="0.214231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.172111"
                                 y3="-2.355022"
                                 z3="0.214106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.528487"
                                 y3="0.815189"
                                 z3="0.072194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.528506"
                                 y3="-0.815156"
                                 z3="0.071602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.427321"
                                 y3="2.984971"
                                 z3="0.269241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.427391"
                                 y3="-2.984919"
                                 z3="0.269131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.615301"
                                 y3="2.214342"
                                 z3="0.189378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-5.615351"
                                 y3="-2.214286"
                                 z3="0.189035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.624125"
                                 y3="-3.671029"
                                 z3="-0.179882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.624176"
                                 y3="3.670996"
                                 z3="-0.179726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.709933"
                                 y3="-4.058837"
                                 z3="-0.199687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.709879"
                                 y3="4.05882"
                                 z3="-0.200419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.405588"
                                 y3="-5.08004"
                                 z3="-0.249008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.405522"
                                 y3="5.08002"
                                 z3="-0.249218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.267401"
                                 y3="2.957343"
                                 z3="0.300696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.267474"
                                 y3="-2.957318"
                                 z3="0.300771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.425267"
                                 y3="0.189292"
                                 z3="0.022625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.425272"
                                 y3="-0.189257"
                                 z3="0.021808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.486411"
                                 y3="4.073287"
                                 z3="0.378249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.486505"
                                 y3="-4.073214"
                                 z3="0.378337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.593141"
                                 y3="2.705547"
                                 z3="0.228149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.593201"
                                 y3="-2.70547"
                                 z3="0.227809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a42" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a43" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a44" order="S"/>
                           <bond atomRefs2="a31 a45" order="S"/>
                           <bond atomRefs2="a32 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 30 H 14 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">392.3197999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C30H14O2/c31-29-17-9-3-1-7-15(17)25-23-19(11-5-13-21(23)29)28-26-16-8-2-4-10-18(16)30(32)22-14-6-12-20(24(22)26)27(25)28/h1-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,32,23,24,25,26,27,28,17,18,21,22,11,12,15,16,9,10,13,14,7,8,5,6,3,4,19,20,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.1,32.1/rA:46O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s4s7;s3s8;s5;s6;s7;s8;s11;s12;s9;s10;s1s13s15;s2s14s16;s13;s14;s17s21;s18s22;s11;s12;s15;s16;s25;s26;s27s29;s28s30;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2543983 0.0988128 0.0713226</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= 24310 NPrTT= 127974 LenC2= 19952 LenP2D= 62158.</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= 348 RedAO= T EigKep= 4.92D-05 NBF= 348</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348</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= 330 330 330 330 330 MxSgAt= 46 MxSgA2= 46.</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">-1300.02082681158</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.04235310850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021526296920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1299.67619220096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.366160907537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.15345841270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.477266211739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.22944317927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075984766568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.29272126813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063278088860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.37293907788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080217809752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.37384049664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000901418757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.37503471734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001194220697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.37509661607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061898730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.37510529115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008675087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.37511563418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010343024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.37512881316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013178981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.37511925222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009560936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.37511044142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008810806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.37511087829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000436876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.37511251560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001637303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.37516314588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050630288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.37526961755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106471662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.37526926631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000351232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.37526963872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000372404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.37526964431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.37526964649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.37526964677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.37526964690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.37526964689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-1300.37526965</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">26</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.293928608141e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.590575314278e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.212373510911e+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=      386698 IEndB=      386698 NGot=   939524096 MDV=   939275491</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939275491 LenY=   939153946</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=    46.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     47 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=1111111111111111111111111111111111111111111111</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= 939523284 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 700000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 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 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 0 Test12= 2.55D-14 1.00D-09 XBig12= 7.36D+03 7.76D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 138 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 1 Test12= 2.55D-14 1.00D-09 XBig12= 1.74D+03 7.62D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 2 Test12= 2.55D-14 1.00D-09 XBig12= 9.44D+00 2.16D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 3 Test12= 2.55D-14 1.00D-09 XBig12= 7.62D-03 7.85D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">124 vectors produced by pass 4 Test12= 2.55D-14 1.00D-09 XBig12= 2.26D-06 1.25D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">29 vectors produced by pass 5 Test12= 2.55D-14 1.00D-09 XBig12= 2.27D-10 1.32D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.55D-14 1.00D-09 XBig12= 5.35D-14 2.33D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 2.55D-14 1.00D-09 XBig12= 5.50D-16 1.91D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.41D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 709 with 141 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 437.32 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">737.801 -11.478 455.551 0.034 -0.012 118.593</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">2232.288 -293.6931135 .656 0.112 -0.037 192.128</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">PT12584.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jun  2 03:33:38 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="105">-18.75610 -18.75610 -9.99420 -9.99419 -9.95010 -9.95010 -9.94885 -9.94885 -9.94222 -9.94208 -9.93932 -9.93931 -9.93649 -9.93649 -9.93402 -9.93401 -9.93369 -9.93368 -9.93212 -9.93211 -9.93121 -9.93121 -9.93066 -9.93066 -9.92935 -9.92935 -9.92648 -9.92648 -9.92396 -9.92396 -9.92369 -9.92368 -0.94836 -0.94833 -0.85250 -0.82391 -0.80295 -0.80131 -0.77600 -0.75429 -0.73825 -0.72453 -0.70941 -0.70729 -0.69720 -0.69646 -0.67075 -0.66254 -0.62558 -0.61400 -0.60208 -0.58510 -0.57890 -0.57432 -0.55588 -0.54775 -0.53019 -0.52086 -0.50306 -0.50277 -0.49222 -0.47574 -0.45217 -0.44594 -0.44170 -0.43569 -0.43417 -0.42849 -0.42823 -0.41677 -0.40751 -0.40266 -0.39971 -0.39729 -0.39575 -0.39106 -0.38200 -0.37736 -0.37153 -0.36897 -0.36559 -0.35761 -0.35273 -0.35006 -0.34372 -0.33930 -0.33444 -0.33397 -0.32496 -0.32185 -0.31695 -0.31144 -0.31136 -0.30612 -0.30124 -0.26825 -0.25993 -0.24851 -0.24715 -0.24711 -0.24668 -0.21137 -0.21114 -0.20921 -0.20442</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="243">-0.15289 -0.11984 -0.10070 -0.06789 -0.06177 -0.06066 -0.04865 -0.02801 -0.00510 -0.00190 0.02361 0.04871 0.05678 0.06151 0.08001 0.09341 0.09478 0.09950 0.10515 0.10964 0.11280 0.11730 0.12287 0.12394 0.13528 0.13595 0.13639 0.14515 0.14867 0.15295 0.16030 0.16410 0.16479 0.16945 0.17415 0.17646 0.18803 0.19056 0.19595 0.19891 0.20130 0.20458 0.20992 0.21218 0.21779 0.21849 0.22302 0.22758 0.23931 0.24420 0.24439 0.24773 0.25006 0.25197 0.26062 0.26543 0.26570 0.26839 0.27101 0.27219 0.28053 0.28752 0.29056 0.29508 0.29621 0.29998 0.30695 0.31729 0.31738 0.32228 0.32732 0.33112 0.33383 0.33470 0.33733 0.34094 0.34298 0.34672 0.34732 0.34903 0.34968 0.35213 0.35268 0.35880 0.36069 0.36297 0.36528 0.37478 0.37487 0.38043 0.38117 0.38445 0.38803 0.39097 0.39244 0.39768 0.40845 0.41136 0.42352 0.42539 0.42632 0.42674 0.43515 0.43564 0.43859 0.44565 0.45139 0.46153 0.47271 0.47418 0.47975 0.48230 0.49299 0.49642 0.49830 0.50859 0.51240 0.51381 0.53022 0.53051 0.53727 0.53921 0.54220 0.55634 0.56493 0.57014 0.57751 0.57787 0.58920 0.59405 0.60324 0.61028 0.61811 0.61943 0.63037 0.63534 0.64033 0.64051 0.64747 0.65194 0.65779 0.65839 0.67547 0.69474 0.70087 0.70831 0.71310 0.74769 0.76161 0.78409 0.80082 0.80802 0.80892 0.82191 0.84142 0.84202 0.86348 0.87951 0.88450 0.89050 0.90519 0.91180 0.92563 0.93745 0.94533 0.95302 0.95524 0.96659 0.97320 0.98447 0.99306 0.99567 1.00147 1.02324 1.02703 1.03591 1.03959 1.06315 1.07162 1.07493 1.09702 1.10271 1.12799 1.12825 1.14816 1.14936 1.16573 1.17023 1.18010 1.18913 1.19930 1.20796 1.21560 1.22996 1.23943 1.25539 1.26430 1.27919 1.28097 1.28605 1.30983 1.31882 1.32924 1.41570 1.42049 1.44016 1.45134 1.48390 1.49846 1.68932 1.70389 22.20880 22.40606 22.44221 22.44734 22.49288 22.49643 22.54414 22.56148 22.56264 22.56810 22.59123 22.59506 22.61253 22.61507 22.64238 22.65870 22.68297 22.68622 22.69904 22.71355 22.71892 22.72640 22.73470 22.75325 22.77422 22.78009 22.80346 22.81504 22.82460 22.83587 41.55232 41.55638</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="46">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="46">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 C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="46">-0.180338 -0.180342 -0.178910 -0.178919 0.251977 0.252008 -0.328041 -0.328057 0.446419 0.446403 0.340806 0.340812 0.380074 0.380059 0.266378 0.266350 -0.394158 -0.394137 -0.384208 -0.384183 -0.436793 -0.436791 -0.253444 -0.253454 -0.369350 -0.369371 -0.419630 -0.419627 -0.247979 -0.247974 -0.238951 -0.238949 0.227574 0.227567 0.285025 0.285024 0.233217 0.233217 0.224714 0.224726 0.298375 0.298377 0.235542 0.235542 0.241711 0.241711</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">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 C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.180338 -0.180342 -0.178910 -0.178919 0.251977 0.252008 -0.328041 -0.328057 0.446419 0.446403 0.340806 0.340812 0.380074 0.380059 0.266378 0.266350 -0.166584 -0.166570 -0.384208 -0.384183 -0.151768 -0.151767 -0.020227 -0.020237 -0.144636 -0.144644 -0.121255 -0.121250 -0.012438 -0.012432 0.002760 0.002762</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">-2.31118891e-05 -1.07719057e-05 1.64231396e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">7.37801272e+02 -1.14783831e+01 4.55551064e+02 3.44569136e-02 -1.15085425e-02 1.18592801e+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">-6.8531 -0.0007 -0.0004 0.0004 3.5992 4.8762 21.0612 36.6863 45.9334</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="132">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="132">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="132">21.0418 36.6850 45.9316 85.6277 95.6198 113.7916 120.7804 141.7552 158.5410 170.2171 193.1050 237.8963 239.6832 256.0563 257.3289 313.8217 325.4702 330.6883 359.5859 364.4287 373.0129 407.2013 415.7307 423.0995 426.3420 438.3247 447.1435 484.7186 501.8845 513.3372 521.3113 549.1130 577.3565 606.2423 611.3625 616.9789 635.4688 644.8680 646.7602 668.2302 671.6928 698.3580 705.5271 714.7963 746.5011 757.2507 759.1063 762.4383 791.3902 792.6526 798.5338 804.4253 830.0046 866.3427 872.1912 874.2639 885.2123 917.1422 920.0847 921.2387 925.1697 949.5300 952.5928 954.3825 979.3069 980.7895 994.8501 995.2151 1003.4528 1012.9992 1013.0549 1038.3084 1039.9943 1049.3837 1060.9439 1091.2304 1094.7422 1131.9864 1150.8899 1165.6959 1168.6612 1177.2063 1179.5164 1182.0517 1205.8114 1206.9396 1231.0122 1242.3113 1251.3872 1274.8251 1294.4369 1295.3546 1327.4615 1352.5467 1377.2494 1379.0449 1397.9047 1409.1595 1434.2179 1434.8255 1444.1692 1455.2392 1455.9941 1459.9900 1464.4013 1482.6751 1533.5474 1535.1011 1551.1196 1560.2792 1561.8630 1587.7290 1598.1840 1600.5832 1613.9113 1616.7448 1619.7495 1624.5012 3136.7158 3136.7233 3142.5088 3142.5597 3151.7965 3151.8280 3165.3891 3165.6916 3166.5375 3166.9878 3175.7418 3175.8362 3205.3355 3205.3965</array>
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                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a44" order="S"/>
                  <bond atomRefs2="a31 a45" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">392.3197999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C30H14O2/c31-29-17-9-3-1-7-15(17)25-23-19(11-5-13-21(23)29)28-26-16-8-2-4-10-18(16)30(32)22-14-6-12-20(24(22)26)27(25)28/h1-14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,32,23,24,25,26,27,28,17,18,21,22,11,12,15,16,9,10,13,14,7,8,5,6,3,4,19,20,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.1,32.1/rA:46O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s4s7;s3s8;s5;s6;s7;s8;s11;s12;s9;s10;s1s13s15;s2s14s16;s13;s14;s17s21;s18s22;s11;s12;s15;s16;s25;s26;s27s29;s28s30;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
