<?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-KIMIK2120</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000154429</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Sep-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="-3.9310"
                        y3="1.3413"
                        z3="1.3517"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.1057"
                        y3="-2.5887"
                        z3="-0.4087"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.1028"
                        y3="-0.7037"
                        z3="-0.3438"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.0991"
                        y3="0.4898"
                        z3="0.0411"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.7315"
                        y3="0.9115"
                        z3="-0.0166"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.3350"
                        y3="-0.0319"
                        z3="-0.1109"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.1659"
                        y3="1.3838"
                        z3="0.2305"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.7371"
                        y3="0.4054"
                        z3="-0.0691"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.4300"
                        y3="-0.8731"
                        z3="-0.1199"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.5246"
                        y3="0.9801"
                        z3="0.1784"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.9570"
                        y3="1.8039"
                        z3="-0.1841"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.9437"
                        y3="-0.4198"
                        z3="0.0786"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.0697"
                        y3="-1.3727"
                        z3="-0.3090"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.4096"
                        y3="2.2735"
                        z3="-0.0042"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.7782"
                        y3="-1.2792"
                        z3="-0.1855"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.4038"
                        y3="-1.7904"
                        z3="-0.3033"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.8120"
                        y3="-0.3420"
                        z3="-0.1048"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.8997"
                        y3="2.7087"
                        z3="-0.1365"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.2300"
                        y3="0.1541"
                        z3="-0.1300"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.2383"
                        y3="2.3349"
                        z3="-0.3467"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.3552"
                        y3="1.5171"
                        z3="-0.3674"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.9671"
                        y3="-1.7789"
                        z3="0.4902"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.4035"
                        y3="-0.6180"
                        z3="-0.0653"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.1389"
                        y3="-2.5410"
                        z3="0.5685"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.3584"
                        y3="-1.9648"
                        z3="0.2670"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.6517"
                        y3="-2.1450"
                        z3="-0.5553"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.1821"
                        y3="3.0381"
                        z3="0.0529"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.5856"
                        y3="-2.8446"
                        z3="-0.4937"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.0790"
                        y3="3.7817"
                        z3="-0.1871"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.3870"
                        y3="3.4068"
                        z3="-0.4708"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.3312"
                        y3="1.9747"
                        z3="-0.5163"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.0654"
                        y3="-2.2801"
                        z3="0.8262"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.3760"
                        y3="-0.1656"
                        z3="-0.2524"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.0887"
                        y3="-3.5798"
                        z3="0.8820"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.2724"
                        y3="-2.5471"
                        z3="0.3254"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.4523"
                        y3="-3.1666"
                        z3="0.0168"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.1220"
                        y3="-1.6573"
                        z3="-0.5365"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
               </bondArray>
               <formula concise="C 22 H 12 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</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/C22H12O3/c23-19-16-10-9-14-15(18(16)21-22(25-21)20(19)24)8-7-12-6-5-11-3-1-2-4-13(11)17(12)14/h1-10,23-24H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,23,22,21,20,18,14,13,16,19,11,12,6,5,9,8,4,15,17,7,10,2,3,1/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/rA:37OOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s6;s4;s1s7;s8;s8;s6;s5;s2s9;s9s13;s3s10s15;s11s14;s12;s11;s19s20;s12;s19;s22;s23s24;s13;s14;s16;s18;s20;s21;s22;s23;s24;s25;s2;s3;/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-9062.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=000154429.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000154429</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 18 19 19 20 20 21 22 22 23 23 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">7 10 15 36 17 37 5 7 9 6 14 8 13 10 11 12 15 16 17 18 20 19 22 16 26 18 27 17 28 29 21 23 21 30 31 24 32 25 33 25 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.358 1.3636 1.3682 0.9705 1.3617 0.9731 1.4323 1.4047 1.4117 1.427 1.3996 1.4693 1.4145 1.4184 1.4203 1.4692 1.4096 1.3886 1.3823 1.3924 1.3965 1.4239 1.4203 1.398 1.0851 1.3861 1.0884 1.3977 1.0866 1.0891 1.3892 1.4062 1.3844 1.0893 1.0882 1.4 1.085 1.3879 1.0888 1.3821 1.0862 1.0853</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">15 17 5 5 7 4 4 6 5 5 8 1 4 6 6 11 4 4 15 1 7 8 8 18 8 8 19 6 6 16 5 5 18 2 2 9 9 9 13 3 3 10 11 11 14 12 12 21 11 11 21 19 19 20 12 12 24 19 19 25 22 22 25 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">36 37 7 9 9 6 14 14 8 13 13 4 10 11 12 12 15 16 16 17 17 18 20 20 19 22 22 16 26 26 18 27 27 9 17 17 13 28 28 10 15 15 14 29 29 21 23 23 21 30 30 20 31 31 24 32 32 25 33 33 25 34 34 24 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">109.7085 108.2873 122.9015 120.229 116.8591 121.4417 120.3823 118.1674 120.9672 114.9668 123.9955 121.283 122.7796 116.0071 128.2707 115.7221 120.5071 118.6593 120.6896 121.3414 118.6151 121.2977 121.7272 116.9749 120.0521 125.46 114.4105 123.7584 121.0785 115.0051 121.4643 121.3897 117.0573 120.8168 118.3037 120.7686 120.5585 122.7118 116.6695 119.1514 120.8573 119.9584 121.0985 120.9056 117.9895 120.1266 121.7245 118.1234 121.1542 120.8443 117.999 120.2857 121.1187 118.5042 123.4296 121.2059 115.2663 121.1108 120.62 118.2533 119.9599 119.8704 120.1621 119.0429 120.408 120.5094</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="105">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">36 36 37 37 7 7 9 9 5 5 9 9 5 5 7 7 4 4 14 14 4 4 6 6 5 5 13 13 5 5 8 8 4 6 6 12 12 6 6 11 11 4 4 16 16 4 4 15 15 1 1 7 7 8 8 20 20 8 8 18 18 8 8 22 22 8 8 19 19 6 6 26 26 5 5 27 27 2 2 9 9 12 12 23 23 12 12 21 21 11 11 30 30 12 12 32 32 19 19 33 33 22 22 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 8 8 8 8 8 8 8 8 9 9 9 9 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 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">15 15 17 17 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 14 14 14 14 8 8 8 8 13 13 13 13 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 22 22 22 22 16 16 16 16 18 18 18 18 17 17 17 17 21 21 21 21 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="105">9 17 10 15 6 14 6 14 1 10 1 10 15 16 15 16 8 13 8 13 18 27 18 27 11 12 11 12 16 26 16 26 17 18 20 18 20 19 22 19 22 2 17 2 17 13 28 13 28 3 15 3 15 14 29 14 29 21 30 21 30 21 23 21 23 24 32 24 32 9 28 9 28 11 29 11 29 3 10 3 10 20 31 20 31 25 33 25 33 19 31 19 31 25 34 25 34 24 35 24 35 23 35 23 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="105">34.5953 -149.2038 179.1839 1.2723 175.2929 -5.7941 -5.9208 172.9923 -114.5691 174.7014 66.6063 -4.1232 -174.2245 1.4432 4.6333 -179.699 -175.4228 7.5137 5.6408 -171.4226 -176.2366 0.2386 2.7115 179.1867 -11.3741 168.5317 165.4146 -14.6796 -5.2652 169.9352 177.772 -7.0277 -1.7152 9.2301 -170.9081 -170.6878 9.1739 169.2681 -14.1164 -10.8258 165.7897 176.6861 0.5791 1.107 -175.0001 0.8959 -176.1887 176.5554 -0.5292 120.6876 -61.3816 -170.8209 7.1098 -1.423 177.6431 178.709 -2.225 -1.7155 177.6922 178.1519 -2.4404 5.1837 -176.6911 -171.7893 6.3359 177.5127 -6.2633 -5.7042 170.5198 1.1731 178.4282 -174.2916 2.9634 -4.9792 175.9283 178.3994 -0.6931 -4.9635 177.1416 171.2393 -6.6555 2.7404 179.2108 -175.4515 1.0189 -3.0153 178.4591 175.1461 -3.3795 -4.6283 178.8101 175.9476 -0.614 1.581 -179.4193 -174.848 4.1517 -1.5331 -179.2518 177.0265 -0.6923 2.2414 179.9577 -176.7554 0.961</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">222</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 15225 NPrTT= 79962 LenC2= 12864 LenP2D= 41573.</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= 274 RedAO= T EigKep= 1.22D-04 NBF= 274</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274</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 17 out of a maximum of 222</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="105">0.00402 0.00497 0.01506 0.01637 0.01685 0.01713 0.01778 0.01855 0.01896 0.01918 0.01961 0.01991 0.02016 0.02031 0.02042 0.02066 0.02073 0.02083 0.02125 0.02128 0.02162 0.02179 0.02189 0.02201 0.02211 0.02221 0.02224 0.02236 0.02238 0.02269 0.02291 0.02312 0.02549 0.03771 0.05238 0.14002 0.15544 0.15947 0.15953 0.15972 0.15983 0.15989 0.15995 0.15998 0.16007 0.16104 0.16223 0.16435 0.19122 0.21990 0.22333 0.22464 0.22597 0.22736 0.23539 0.24094 0.24405 0.24507 0.24585 0.24639 0.24807 0.24893 0.25046 0.25935 0.29200 0.34885 0.34914 0.34934 0.34950 0.34953 0.35015 0.35100 0.35219 0.35248 0.35354 0.35395 0.35436 0.36717 0.37849 0.38102 0.39434 0.40307 0.40552 0.40966 0.42541 0.42984 0.43903 0.44710 0.44806 0.45069 0.45222 0.45362 0.45498 0.45922 0.46420 0.46797 0.47174 0.47411 0.47731 0.47962 0.51235 0.52527 0.52797 0.53317 0.57796</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.23067394D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00068967 0.00000297 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000740 0.00000553 0.00000553</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="213">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="213">2.95718 2.90976 2.67337 1.86684 2.61848 1.87942 2.73512 2.63846 2.77664 2.71828 2.70541 2.75394 2.74488 2.53956 2.72198 2.77333 2.70750 2.72612 2.62672 2.71239 2.72690 2.73892 2.71070 2.62130 2.06390 2.62113 2.06971 2.71791 2.07535 2.07101 2.72616 2.70202 2.60923 2.07115 2.07124 2.64883 2.06411 2.64293 2.07219 2.69068 2.07036 2.06965 1.95588 1.89433 2.25328 2.11940 1.90973 2.08884 2.09209 2.10106 2.08310 2.04227 2.15316 2.73648 2.23190 2.05318 2.17575 2.05425 2.11463 2.02921 2.13931 2.72858 2.18817 2.10085 2.10310 2.07914 2.07876 2.16214 2.03953 2.14610 2.06927 2.06429 2.09245 2.07856 2.11083 2.15502 1.95732 2.17049 2.11627 2.09826 2.06705 2.21665 2.14113 1.92535 2.11411 2.06722 2.10180 2.09378 2.09584 2.09196 2.11286 2.06291 2.10720 2.10012 2.07151 2.11008 2.12588 2.08771 2.06733 2.11455 2.06823 2.09997 2.10392 2.08787 2.09116 2.07963 2.10435 2.09834 0.32859 -2.78554 3.07982 -0.05031 -3.11043 -0.02115 -0.01594 3.07333 -1.05709 -3.01132 2.12712 0.17289 2.99542 -0.15473 -0.18493 2.94810 -3.07090 0.17079 0.12328 -2.91822 -3.04961 0.03678 0.03930 3.12568 -0.22510 2.91627 2.80969 -0.33212 -0.16134 2.88847 3.08473 -0.14865 0.00650 0.17301 -2.95383 -2.96838 0.18797 2.91452 -0.30951 -0.22729 2.83187 -3.07022 0.04056 0.08049 -3.09192 0.16961 -2.91017 -2.98068 0.22273 1.06542 -2.08645 2.98763 -0.16425 -0.01388 3.11598 3.11316 -0.04017 -0.02217 3.09722 3.13399 -0.02980 0.10698 -3.09564 -2.95792 0.12265 3.12382 -0.09126 -0.09850 2.96960 -0.01400 3.06685 -3.06406 0.01680 -0.09513 3.05843 3.10272 -0.02691 0.09794 -3.03390 -3.01591 0.13544 0.06224 -3.13725 -3.01846 0.06523 -0.05751 3.11586 3.02312 -0.08670 -0.10628 3.09451 3.05808 -0.02432 0.00674 3.12516 -3.06219 0.05624 -0.03752 -3.13458 3.07172 -0.02534 0.06356 -3.12241 -3.05483 0.04239</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="213">0.00001 -0.00012 -0.00003 -0.00002 0.00003 -0.00003 0.00004 -0.00009 -0.00006 -0.00005 -0.00004 -0.00002 -0.00003 -0.00001 -0.00003 -0.00003 -0.00002 -0.00006 -0.00007 -0.00004 -0.00004 -0.00005 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00005 0.00000 0.00000 -0.00005 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00005 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00003 0.00001 -0.00006 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00004 0.00001 0.00001 0.00002 -0.00002 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00004 0.00003 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00003 0.00005 -0.00002 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00006 0.00007 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="213">0.00010 -0.00118 0.00012 -0.00001 0.00024 -0.00001 0.00006 0.00016 -0.00055 -0.00008 0.00000 0.00003 -0.00009 0.00038 -0.00015 -0.00005 0.00002 -0.00013 0.00022 0.00001 -0.00003 -0.00016 0.00000 0.00003 0.00000 -0.00003 -0.00003 -0.00052 -0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00006 0.00001 -0.00005 -0.00001 0.00000 -0.00001 -0.00002 -0.00027 0.00003 -0.00043 -0.00004 0.00042 -0.00005 0.00007 -0.00002 0.00001 0.00005 -0.00006 -0.00319 -0.00015 0.00001 0.00000 -0.00001 -0.00040 0.00022 0.00019 -0.00196 -0.00086 0.00001 -0.00002 0.00001 0.00000 -0.00008 0.00007 -0.00006 0.00003 0.00005 0.00000 -0.00004 0.00004 -0.00002 0.00002 -0.00002 -0.00010 0.00010 0.00002 -0.00061 -0.00007 0.00067 -0.00001 -0.00004 0.00005 -0.00001 -0.00002 0.00003 -0.00003 -0.00001 0.00003 -0.00002 -0.00003 0.00005 -0.00005 -0.00007 0.00013 -0.00003 0.00003 0.00001 -0.00002 0.00010 -0.00007 0.00004 0.00003 -0.00007 -0.00103 -0.00016 0.00050 0.00099 0.00113 0.00118 -0.00002 0.00004 -0.00641 0.00150 -0.00537 0.00254 -0.00036 0.00004 -0.00132 -0.00092 0.00002 -0.00006 -0.00004 -0.00012 -0.00004 0.00001 0.00001 0.00006 0.00004 -0.00029 0.00014 -0.00020 0.00012 0.00039 0.00003 0.00030 -0.00216 -0.00002 0.00002 0.00029 0.00033 -0.00001 -0.00007 -0.00034 -0.00040 0.00073 -0.00025 0.00030 -0.00067 0.00000 -0.00040 0.00041 0.00000 0.00522 0.00478 0.00068 0.00023 -0.00001 -0.00010 -0.00005 -0.00014 -0.00008 -0.00007 -0.00003 -0.00003 0.00010 0.00005 0.00016 0.00011 -0.00010 0.00008 -0.00015 0.00002 -0.00007 0.00033 -0.00033 0.00007 0.00001 0.00010 -0.00004 0.00005 -0.00040 0.00002 0.00048 0.00090 0.00016 0.00006 0.00021 0.00011 0.00001 -0.00007 -0.00005 -0.00012 -0.00017 -0.00007 -0.00018 -0.00008 0.00008 0.00006 -0.00008 -0.00010 -0.00008 -0.00006 0.00000 0.00001 0.00003 0.00002 0.00005 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="213">2.95728 2.90858 2.67348 1.86683 2.61872 1.87941 2.73518 2.63862 2.77609 2.71820 2.70542 2.75397 2.74479 2.53994 2.72183 2.77327 2.70753 2.72599 2.62694 2.71240 2.72688 2.73876 2.71070 2.62133 2.06390 2.62111 2.06968 2.71739 2.07533 2.07100 2.72613 2.70202 2.60924 2.07114 2.07122 2.64877 2.06412 2.64288 2.07218 2.69068 2.07035 2.06963 1.95561 1.89437 2.25286 2.11936 1.91015 2.08879 2.09216 2.10104 2.08311 2.04232 2.15310 2.73330 2.23175 2.05319 2.17574 2.05425 2.11423 2.02943 2.13950 2.72662 2.18731 2.10086 2.10308 2.07915 2.07876 2.16205 2.03960 2.14604 2.06930 2.06434 2.09245 2.07853 2.11087 2.15500 1.95734 2.17047 2.11617 2.09836 2.06707 2.21605 2.14106 1.92603 2.11410 2.06717 2.10185 2.09377 2.09582 2.09199 2.11283 2.06290 2.10724 2.10010 2.07148 2.11012 2.12583 2.08764 2.06746 2.11451 2.06825 2.09998 2.10389 2.08797 2.09109 2.07967 2.10439 2.09827 0.32756 -2.78570 3.08032 -0.04932 -3.10930 -0.01997 -0.01596 3.07337 -1.06350 -3.00983 2.12175 0.17543 2.99506 -0.15469 -0.18625 2.94718 -3.07088 0.17072 0.12324 -2.91834 -3.04965 0.03678 0.03931 3.12575 -0.22506 2.91598 2.80983 -0.33232 -0.16122 2.88885 3.08476 -0.14835 0.00434 0.17299 -2.95381 -2.96809 0.18830 2.91451 -0.30958 -0.22764 2.83146 -3.06949 0.04031 0.08079 -3.09259 0.16962 -2.91057 -2.98027 0.22273 1.07064 -2.08168 2.98831 -0.16401 -0.01389 3.11588 3.11311 -0.04030 -0.02225 3.09715 3.13396 -0.02983 0.10708 -3.09559 -2.95775 0.12276 3.12373 -0.09118 -0.09866 2.96962 -0.01408 3.06718 -3.06439 0.01687 -0.09511 3.05853 3.10268 -0.02686 0.09753 -3.03388 -3.01543 0.13635 0.06240 -3.13720 -3.01825 0.06534 -0.05751 3.11579 3.02307 -0.08682 -0.10645 3.09444 3.05790 -0.02439 0.00682 3.12522 -3.06227 0.05613 -0.03760 -3.13465 3.07172 -0.02533 0.06359 -3.12239 -3.05477 0.04243</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000116 0.000023 0.004843 0.000691</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">-7.256966e-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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 18 19 19 20 20 21 22 22 23 23 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">7 10 15 36 17 37 5 7 9 6 14 8 13 10 11 12 15 16 17 18 20 19 22 16 26 18 27 17 28 29 21 23 21 30 31 24 32 25 33 25 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.5649 1.5398 1.4147 0.9879 1.3856 0.9945 1.4474 1.3962 1.4693 1.4385 1.4316 1.4573 1.4525 1.3439 1.4404 1.4676 1.4327 1.4426 1.39 1.4353 1.443 1.4494 1.4344 1.3871 1.0922 1.387 1.0952 1.4383 1.0982 1.0959 1.4426 1.4298 1.3807 1.096 1.0961 1.4017 1.0923 1.3986 1.0966 1.4238 1.0956 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">15 17 5 5 7 4 4 6 5 5 8 1 4 6 6 11 4 4 15 1 7 8 8 18 8 8 19 6 6 16 5 5 18 2 2 9 9 9 13 3 3 10 11 11 14 12 12 21 11 11 21 19 19 20 12 12 24 19 19 25 22 22 25 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">36 37 7 9 9 6 14 14 8 13 13 4 10 11 12 12 15 16 16 17 17 18 20 20 19 22 22 16 26 26 18 27 27 9 17 17 13 28 28 10 15 15 14 29 29 21 23 23 21 30 30 20 31 31 24 32 32 25 33 33 25 34 34 24 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">112.0634 108.5372 129.1036 121.4326 109.4192 119.6819 119.8679 120.3818 119.3526 117.0136 123.3667 156.789 127.8784 117.6387 124.6611 117.7001 121.1592 116.2653 122.5736 156.3363 125.3728 120.3698 120.4987 119.1262 119.1039 123.8813 116.8565 122.9625 118.5607 118.2749 119.8885 119.0928 120.9416 123.4735 112.1463 124.36 121.2536 120.2212 118.4333 127.0049 122.6777 110.3147 121.1297 118.4429 120.424 119.9645 120.0825 119.8607 121.0577 118.1961 120.7338 120.328 118.6888 120.8984 121.804 119.6168 118.4491 121.1547 118.5007 120.3195 120.5457 119.6264 119.8146 119.1539 120.5705 120.2261</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="104">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">36 36 37 37 7 7 9 9 5 5 9 9 5 5 7 7 4 4 14 14 4 4 6 6 5 5 13 13 5 5 8 8 4 6 6 12 12 6 6 11 11 4 4 16 16 4 4 15 15 1 1 7 7 8 8 20 20 8 8 18 18 8 8 22 22 8 8 19 19 6 6 26 26 5 5 27 27 2 2 9 9 12 12 23 23 12 12 21 21 11 11 30 30 12 12 32 32 19 19 33 33 22 22 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 8 8 8 8 8 8 8 8 9 9 9 9 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 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">15 15 17 17 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 14 14 14 14 8 8 8 8 13 13 13 13 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 22 22 22 22 16 16 16 16 18 18 18 18 17 17 17 17 21 21 21 21 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="104">9 17 10 15 6 14 6 14 1 10 1 10 15 16 15 16 8 13 8 13 18 27 18 27 11 12 11 12 16 26 16 26 17 18 20 18 20 19 22 19 22 2 17 2 17 13 28 13 28 3 15 3 15 14 29 14 29 21 30 21 30 21 23 21 23 24 32 24 32 9 28 9 28 11 29 11 29 3 10 3 10 20 31 20 31 25 33 25 33 19 31 19 31 25 34 25 34 24 35 24 35 23 35 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="104">18.827 -159.5995 176.4608 -2.8827 -178.2144 -1.2118 -0.9136 176.0891 -60.5666 -172.5361 121.8752 9.9057 171.6251 -8.8657 -10.5955 168.9137 -175.9494 9.7855 7.0635 -167.2015 -174.7297 2.1071 2.2517 179.0885 -12.8975 167.09 160.9835 -19.0291 -9.2441 165.4969 176.742 -8.5169 0.3726 9.9128 -169.2418 -170.0755 10.7698 166.9897 -17.7335 -13.0228 162.2539 -175.9105 2.3239 4.6117 -177.1539 9.7181 -166.7402 -170.7802 12.7615 61.0441 -119.5451 171.1785 -9.4107 -0.7953 178.5325 178.3709 -2.3014 -1.2703 177.4575 179.5646 -1.7075 6.1293 -177.3673 -169.4761 7.0273 178.9819 -5.229 -5.6437 170.1454 -0.8023 175.7176 -175.5576 0.9623 -5.4503 175.2352 177.7725 -1.542 5.6114 -173.8296 -172.7986 7.7604 3.5663 -179.7513 -172.9449 3.7375 -3.2953 178.5254 173.2118 -4.9676 -6.0895 177.3024 175.2149 -1.3932 0.386 179.0586 -175.4506 3.2221 -2.1499 -179.5983 175.9965 -1.4519 3.6415 -178.9011 -175.0286</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.9310"
                                 y3="1.3413"
                                 z3="1.3517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.1057"
                                 y3="-2.5887"
                                 z3="-0.4087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.1028"
                                 y3="-0.7037"
                                 z3="-0.3438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.0991"
                                 y3="0.4898"
                                 z3="0.0411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.7315"
                                 y3="0.9115"
                                 z3="-0.0166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.3350"
                                 y3="-0.0319"
                                 z3="-0.1109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.1659"
                                 y3="1.3838"
                                 z3="0.2305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.7371"
                                 y3="0.4054"
                                 z3="-0.0691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.4300"
                                 y3="-0.8731"
                                 z3="-0.1199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.5246"
                                 y3="0.9801"
                                 z3="0.1784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.9570"
                                 y3="1.8039"
                                 z3="-0.1841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.9437"
                                 y3="-0.4198"
                                 z3="0.0786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.0697"
                                 y3="-1.3727"
                                 z3="-0.3090">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.4096"
                                 y3="2.2735"
                                 z3="-0.0042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.7782"
                                 y3="-1.2792"
                                 z3="-0.1855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.4038"
                                 y3="-1.7904"
                                 z3="-0.3033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.8120"
                                 y3="-0.3420"
                                 z3="-0.1048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.8997"
                                 y3="2.7087"
                                 z3="-0.1365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.2300"
                                 y3="0.1541"
                                 z3="-0.1300">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.2383"
                                 y3="2.3349"
                                 z3="-0.3467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.3552"
                                 y3="1.5171"
                                 z3="-0.3674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.9671"
                                 y3="-1.7789"
                                 z3="0.4902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.4035"
                                 y3="-0.6180"
                                 z3="-0.0653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.1389"
                                 y3="-2.5410"
                                 z3="0.5685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.3584"
                                 y3="-1.9648"
                                 z3="0.2670">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.6517"
                                 y3="-2.1450"
                                 z3="-0.5553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.1821"
                                 y3="3.0381"
                                 z3="0.0529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.5856"
                                 y3="-2.8446"
                                 z3="-0.4937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.0790"
                                 y3="3.7817"
                                 z3="-0.1871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.3870"
                                 y3="3.4068"
                                 z3="-0.4708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.3312"
                                 y3="1.9747"
                                 z3="-0.5163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.0654"
                                 y3="-2.2801"
                                 z3="0.8262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.3760"
                                 y3="-0.1656"
                                 z3="-0.2524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.0887"
                                 y3="-3.5798"
                                 z3="0.8820">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.2724"
                                 y3="-2.5471"
                                 z3="0.3254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.4523"
                                 y3="-3.1666"
                                 z3="0.0168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.1220"
                                 y3="-1.6573"
                                 z3="-0.5365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a34" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 12 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.2335999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H12O3/c23-19-16-10-9-14-15(18(16)21-22(25-21)20(19)24)8-7-12-6-5-11-3-1-2-4-13(11)17(12)14/h1-10,23-24H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,23,22,21,20,18,14,13,16,19,11,12,6,5,9,8,4,15,17,7,10,2,3,1/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/rA:37OOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s6;s4;s1s7;s8;s8;s6;s5;s2s9;s9s13;s3s10s15;s11s14;s12;s11;s19s20;s12;s19;s22;s23s24;s13;s14;s16;s18;s20;s21;s22;s23;s24;s25;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 4.309806 0.000000 3.431248 2.746970 0.000000 2.408025 3.702152 4.195498 0.000000 3.506248 4.877537 5.618433 1.432302 0.000000 4.714195 5.132809 6.476946 2.494016 1.426996 0.000000 1.358040 4.131895 3.648679 1.404696 2.492073 3.791710 0.000000 5.917934 6.574061 7.922726 3.838710 2.520492 1.469307 5.008636 0.000000 3.053224 2.415504 3.683516 1.411705 2.465841 2.890142 2.399568 4.359113 0.000000 1.363620 3.640947 2.366134 2.478366 3.798729 4.972278 1.418363 6.292887 2.812594 0.000000 6.102559 7.490108 8.442389 4.269604 2.837687 2.450797 5.156790 1.420346 5.139671 6.543790 0.000000 7.209976 7.391592 9.060805 5.124316 3.910053 2.644181 6.372069 1.469236 5.396437 7.599025 2.446923 0.000000 5.003335 4.216384 6.070179 2.776678 2.396048 1.414486 4.180408 2.546315 2.419995 5.061557 3.770133 3.184153 0.000000 3.886865 6.120928 6.433628 2.457244 1.399578 2.425012 2.905829 2.846459 3.741189 4.317343 2.419439 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5765935 0.1232397 0.1037294</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="274">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="274">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="274">1.13250 0.85902 0.97648 0.91058 1.02793 1.35964 1.02895 0.24230 0.46538 0.21701 1.13221 0.85955 0.94180 0.88508 1.22502 1.00620 1.26004 0.41518 0.22190 0.47782 1.13229 0.85939 0.95400 0.88563 1.10018 1.10046 1.26900 0.32391 0.26052 0.48556 1.17423 0.81364 0.75553 0.39860 0.92779 0.90049 0.82263 -0.07748 -0.05252 0.20710 1.17428 0.81365 0.75456 0.43215 0.92485 0.93999 0.77189 -0.18348 -0.05119 0.21504 1.17429 0.81372 0.74866 0.46506 0.91366 0.92401 0.78625 -0.23742 -0.08205 0.20034 1.17436 0.81362 0.77276 0.58949 0.89974 0.84679 0.78937 -0.08324 0.15978 0.04478 1.17430 0.81370 0.74418 0.50575 0.90181 0.91701 0.78686 -0.13126 -0.02353 0.21964 1.17422 0.81369 0.75461 0.41240 0.92794 0.94087 0.80032 -0.10258 -0.36103 0.19980 1.17430 0.81378 0.76473 0.57207 0.92221 0.86915 0.76239 0.04626 0.09130 0.03200 1.17425 0.81373 0.75907 0.38948 0.94795 0.93567 0.77736 -0.06451 -0.42263 0.19776 1.17430 0.81373 0.74898 0.46419 0.91087 0.91577 0.79376 -0.17924 -0.03295 0.17146 1.17435 0.81385 0.75146 0.58037 0.94217 0.93100 0.75174 0.20563 0.10362 0.22528 1.17431 0.81388 0.74944 0.58211 0.95369 0.93501 0.75419 0.13043 0.11432 0.22105 1.17425 0.81383 0.76084 0.33060 0.95566 0.77899 0.86474 0.18293 0.07663 0.22292 1.17427 0.81397 0.74360 0.54527 0.92973 0.92843 0.79831 0.19953 0.14332 0.25972 1.17430 0.81388 0.77826 0.24462 0.80374 0.93611 0.84927 0.04970 0.06461 0.19792 1.17433 0.81386 0.75044 0.57803 0.93811 0.94680 0.75396 0.16554 0.16455 0.24196 1.17426 0.81374 0.75878 0.38593 0.93085 0.93944 0.78519 -0.31852 -0.09466 0.19098 1.17432 0.81390 0.74953 0.57022 0.93074 0.94792 0.76465 0.10600 0.20530 0.24335 1.17432 0.81389 0.75050 0.57721 0.95092 0.93169 0.75972 0.22587 0.09423 0.23710 1.17434 0.81392 0.75137 0.55537 0.94413 0.90528 0.77964 0.17202 0.07358 0.22633 1.17434 0.81395 0.75213 0.55782 0.93361 0.92819 0.77159 0.14811 0.13052 0.23814 1.17436 0.81407 0.75452 0.51473 0.92339 0.93335 0.77525 -0.02669 0.17232 0.23288 1.17435 0.81407 0.75451 0.52485 0.94214 0.92749 0.76763 0.09121 0.03889 0.21693 0.52126 0.22614 0.51685 0.22130 0.52165 0.27071 0.51901 0.23059 0.51978 0.23007 0.51983 0.23378 0.52289 0.23422 0.51959 0.23238 0.52019 0.24301 0.52071 0.23925 0.48608 0.13394 0.48629 0.13595</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.0840 -4.1422 -0.8970</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.6189</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-147.8173 -119.9500 -150.8928</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">18.9154 3.2375 -5.1955</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.2639 19.6034 -11.3394 18.9154 3.2375 -5.1955</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">224.8131 -12.6656 -2.3184 9.5215 -83.8992 -22.0025 -7.5638 -1.5906 4.5349 -0.1993</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10372.7478 -2007.0097 -292.8618 385.9678 35.0887 87.4360 -43.4910 8.8373 7.3868 -1899.4936 -1915.7322 -467.8580 -73.8054 8.4006 12.8944</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="-4.279391"
                                 y3="2.246241"
                                 z3="0.608731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.097333"
                                 y3="-2.728451"
                                 z3="-0.242966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.124863"
                                 y3="-1.025726"
                                 z3="0.406569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.056036"
                                 y3="0.525462"
                                 z3="-0.105376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.68236"
                                 y3="0.980073"
                                 z3="-0.070679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.386862"
                                 y3="0.027324"
                                 z3="-0.205515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.233075"
                                 y3="1.272497"
                                 z3="-0.028345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.766612"
                                 y3="0.479567"
                                 z3="-0.080786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.38919"
                                 y3="-0.892858"
                                 z3="-0.295959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.493558"
                                 y3="0.817999"
                                 z3="0.07471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.009794"
                                 y3="1.898993"
                                 z3="-0.110249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.925217"
                                 y3="-0.408021"
                                 z3="0.072886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.0210"
                                 y3="-1.325077"
                                 z3="-0.588921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.396775"
                                 y3="2.379128"
                                 z3="0.032701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.734713"
                                 y3="-1.363979"
                                 z3="-0.153205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.293416"
                                 y3="-1.765154"
                                 z3="-0.641609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.864149"
                                 y3="-0.520457"
                                 z3="0.132153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.914609"
                                 y3="2.824398"
                                 z3="-0.044106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.257687"
                                 y3="0.13616"
                                 z3="-0.097621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.354657"
                                 y3="2.409391"
                                 z3="-0.224833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.43814"
                                 y3="1.555461"
                                 z3="-0.282501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.832918"
                                 y3="-1.780001"
                                 z3="0.481263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.398721"
                                 y3="-0.720891"
                                 z3="-0.00832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.967632"
                                 y3="-2.595172"
                                 z3="0.593859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.262712"
                                 y3="-2.075908"
                                 z3="0.310184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.807195"
                                 y3="-2.001573"
                                 z3="-0.931087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.227767"
                                 y3="3.087283"
                                 z3="0.119472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.4904"
                                 y3="-2.780941"
                                 z3="-1.009688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.137236"
                                 y3="3.897481"
                                 z3="-0.044282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.493098"
                                 y3="3.494872"
                                 z3="-0.286431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.454613"
                                 y3="1.943957"
                                 z3="-0.413586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.865603"
                                 y3="-2.190615"
                                 z3="0.779217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.393111"
                                 y3="-0.286369"
                                 z3="-0.165844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.85758"
                                 y3="-3.634065"
                                 z3="0.923865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.143874"
                                 y3="-2.722294"
                                 z3="0.382457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.322274"
                                 y3="-3.32756"
                                 z3="-0.115396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.094172"
                                 y3="-2.016075"
                                 z3="0.320639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a34" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 12 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.2335999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H12O3/c23-19-16-10-9-14-15(18(16)21-22(25-21)20(19)24)8-7-12-6-5-11-3-1-2-4-13(11)17(12)14/h1-10,23-24H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,23,22,21,20,18,14,13,16,19,11,12,6,5,9,8,4,15,17,7,10,2,3,1/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/rA:37OOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s6;s4;s1s7;s8;s8;s6;s5;s2s9;s9s13;s3s10s15;s11s14;s12;s11;s19s20;s12;s19;s22;s23s24;s13;s14;s16;s18;s20;s21;s22;s23;s24;s25;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 5.050355 0.000000 3.761967 2.726178 0.000000 2.900748 3.843666 4.384475 0.000000 3.873424 5.044291 5.819951 1.447364 0.000000 5.230727 5.263431 6.624660 2.495179 1.438453 0.000000 1.564871 4.098852 3.719330 1.396215 2.567772 3.832205 0.000000 6.336460 6.686070 8.048527 3.823002 2.499614 1.457323 5.062446 0.000000 3.774290 2.507980 3.803479 1.469335 2.543991 2.925983 2.339342 4.381842 0.000000 1.539779 3.582627 2.484071 2.461610 3.817412 4.951989 1.343877 6.271239 2.737296 0.000000 6.339665 7.663409 8.659891 4.291571 2.844937 2.479138 5.280803 1.440408 5.213442 6.595175 0.000000 7.696663 7.402727 9.077271 5.071099 3.868078 2.590421 6.384274 1.467581 5.349209 7.519398 2.488745 0.000000 5.716821 4.364608 6.233156 2.823541 2.465158 1.452529 4.201266 2.561660 2.466101 5.041270 3.818252 3.116642 0.000000 3.927362 6.313278 6.674113 2.491644 1.431643 2.490345 3.045153 2.881225 3.844948 4.384349 2.458158 4.336525 3.779164 0.000000 3.729733 1.414685 2.478019 2.527891 3.849448 4.350384 2.686678 5.802455 1.432748 2.321383 6.606677 6.731987 3.781103 5.018689 0.000000 5.154676 2.991455 4.998830 2.473066 2.869778 2.495294 3.655912 3.836283 1.442600 4.174530 4.961806 4.488784 1.387132 4.293453 2.521787 0.000000 2.867697 2.367268 1.385640 3.005972 4.447482 5.290293 2.429166 6.709127 2.539170 1.390001 7.291336 7.790403 5.003203 5.326811 1.438258 3.859807 0.000000 5.266697 7.482863 8.036213 3.756806 2.439784 2.850999 4.428535 2.495093 4.979609 5.769577 1.435333 3.808512 4.279427 1.387045 6.258642 5.127999 6.679308 0.000000 8.822306 8.833656 10.459518 6.325718 5.011684 3.873858 7.576779 2.514690 6.728981 8.779458 2.856705 1.449373 4.508448 5.168357 8.132156 5.892849 9.148324 4.290182 0.000000 7.681155 9.051514 10.102474 5.730537 4.285349 3.805578 6.688000 2.503369 6.625834 8.013534 1.443015 2.865461 5.019171 3.760384 8.031352 6.261399 8.732710 2.481679 2.449332 0.000000 8.790155 9.550275 10.895612 6.577734 5.157078 4.330587 7.680638 2.887092 7.253060 8.969207 2.458567 2.504096 5.282283 4.914691 8.679595 6.633715 9.540123 3.752640 1.442622 1.380745 0.000000 8.173849 7.032243 8.989791 5.437018 4.503313 3.117896 6.809825 2.560968 5.353644 7.784095 3.816073 1.434441 3.042882 5.284930 6.611308 4.276411 7.807251 5.015617 2.456980 4.280396 3.779601 0.000000 10.141522 9.708779 11.535078 7.558849 6.314800 5.071236 8.859001 3.826038 7.795117 10.011606 4.284741 2.494534 5.442611 6.572638 9.157192 6.802664 10.265788 5.716434 1.429849 3.744828 2.485894 2.818643 0.000000 9.563100 8.109359 10.215512 6.819960 5.903085 4.509811 8.197328 3.841048 6.640695 9.138434 4.952415 2.478239 4.311382 6.641281 7.835819 5.467535 9.083940 6.252974 2.832393 5.107998 4.268153 1.401698 2.433837 0.000000 10.479592 9.399055 11.436303 7.778424 6.695369 5.335114 9.138097 4.348106 7.766506 10.179143 5.153453 2.881326 5.371004 7.207922 9.037435 6.632141 10.247168 6.560833 2.463661 4.903552 3.770681 2.453718 1.398576 1.423846 0.000000 6.803552 5.005623 7.127063 3.907146 3.442279 2.195348 5.278092 2.792767 3.442312 6.087659 4.163463 2.834323 1.092167 4.644241 4.651941 2.133602 5.957208 4.907980 4.143725 5.142466 5.124150 2.479391 4.855280 3.558958 4.625788 0.000000 3.202989 6.495270 6.401626 2.701761 2.184939 3.475053 2.708608 3.975750 4.166894 3.977065 3.456386 5.428314 4.640059 1.095244 5.115942 4.912199 5.122423 2.164634 6.232693 4.645072 5.883074 6.349055 7.643877 7.714110 8.295856 5.580429 0.000000 5.972462 2.717851 5.154106 3.474194 3.959785 3.472342 4.519990 4.701266 2.209545 4.811158 5.912878 5.128391 2.140308 5.376700 2.788957 1.098229 4.218503 6.175455 6.510135 7.143537 7.381109 4.681441 7.259926 5.691747 6.916911 2.427455 5.981641 0.000000 5.700252 8.446488 8.785176 4.644484 3.438443 3.945526 5.098080 3.475569 5.953685 6.418973 2.181665 4.663470 5.368214 2.159749 7.171521 6.191148 7.454256 1.095933 4.887494 2.676558 4.054352 5.948557 6.284178 7.111462 7.268189 5.974461 2.505290 7.241395 0.000000 7.922877 9.815614 10.649940 6.296274 4.879058 4.656086 7.088509 3.480676 7.338500 8.431058 2.185878 3.960324 5.948014 4.059291 8.710191 7.120727 9.281253 2.675232 3.449810 1.096006 2.157414 5.371171 4.634803 6.171606 5.875464 6.151468 4.755781 8.046377 2.402252 0.000000 9.792209 10.634857 11.982318 7.649639 6.221663 5.422073 8.722110 3.982028 8.341859 10.023588 3.458442 3.488022 6.343617 5.884496 9.770054 7.703597 10.622995 4.639325 2.191026 2.159184 1.096052 4.641326 2.696067 4.881572 4.089008 6.118293 6.800408 8.420998 4.753145 2.503807 0.000000 7.581273 6.073774 8.083525 4.851683 4.155442 2.841764 6.216255 2.807004 4.576400 7.070150 4.187700 2.190736 2.454286 5.153464 5.737271 3.489866 6.964028 5.170358 3.450332 4.938162 4.666719 1.092281 3.906817 2.148616 3.431253 2.020174 6.153081 3.848561 6.186564 6.009085 5.603432 0.000000 10.996198 10.771217 12.552847 8.488274 7.188547 6.014565 9.752560 4.690243 8.804178 10.945184 4.898200 3.478229 6.470062 7.297044 10.184999 7.841929 11.263636 6.301244 2.177893 4.062364 2.688467 3.914672 1.096556 3.433753 2.169528 5.893214 8.339107 8.311721 6.718898 4.766802 2.432387 5.001761 0.000000 10.044282 8.090875 10.330546 7.302866 6.549080 5.169831 8.675163 4.722652 6.929958 9.501760 5.924393 3.464221 4.726446 7.419717 7.997267 5.698798 9.294618 7.163086 3.926591 6.172180 5.359436 2.164112 3.425006 1.095589 2.186059 3.925649 8.466659 5.750420 8.066087 7.240125 5.954295 2.464233 4.338600 0.000000 11.549112 10.260288 12.385509 8.833143 7.778838 6.406973 10.200701 5.443063 8.753300 11.215317 6.220102 3.976361 6.354949 8.302225 9.985912 7.568231 11.228861 7.634983 3.458169 5.872199 4.653051 3.443851 2.171077 2.190178 1.095210 5.543012 9.389432 7.760390 8.310833 6.791699 4.783583 4.329400 2.509279 2.520237 0.000000 5.701551 0.987887 3.664067 4.055766 5.052411 5.002106 4.601745 6.355484 2.613623 4.312042 7.466447 6.898573 3.925767 6.414575 2.006785 2.614245 3.212240 7.470130 8.333876 8.803749 9.170379 6.374742 9.102854 7.360854 8.686182 4.413175 6.752209 2.110524 8.490790 9.644902 10.242635 5.385820 10.180378 7.261151 9.498536 0.000000 4.641526 2.193741 0.994544 4.790350 6.198206 6.815873 4.372914 8.257197 3.920294 3.264112 9.010421 9.164967 6.220941 7.201462 2.493353 4.902667 1.945600 8.525622 10.581496 10.448094 11.137740 8.931655 11.570320 10.082158 11.357047 7.013979 7.054547 4.852783 9.348614 11.074964 12.230920 7.974885 12.615894 10.100453 12.258562 3.097343 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5223232 0.1230012 0.1009467</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= 262 263 263 263 263 MxSgAt= 37 MxSgA2= 37.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 15225 NPrTT= 79962 LenC2= 12804 LenP2D= 41230.</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= 274 RedAO= T EigKep= 1.32D-04 NBF= 274</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274</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= 263 263 263 263 263 MxSgAt= 37 MxSgA2= 37.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.32097752921</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.39984897803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078871448819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.25783305952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.142015918507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.13712804630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.120705013223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.13705722842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000070817881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.35554307054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.218485842115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.41112623327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055583162730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.42146642298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010340189713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.59801713130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.176550708319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.58612231651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.011894814786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.60293854275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016816226242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.60793893469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005000391938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.60938979358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001450858892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.60939814275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008349162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.60940045044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002307698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.60940470286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004252414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.60940492995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000227088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.60940497049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.60940499862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.60940499892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.60940499930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.60940499932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-1069.60940500</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.066673044778e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.396439303464e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.308101230401e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=720367638.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      247688 IEndB=      247688 NGot=  2818572288 MDV=  2108602951</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2108602951 LenY=  2108527434</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  37675 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.00020230e+00 -1.62966570e+00 -3.52902546e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">8 8 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015637398 0.056543830 0.197439099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022161122 -0.015546949 -0.003908644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020446946 0.006529931 0.003560298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038694890 -0.004518771 -0.015080034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005716149 -0.007262485 0.004698705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017145951 -0.005695000 0.002024934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001625064 0.002057472 -0.071320563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003492936 -0.009043891 0.001067060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003494724 0.011615419 -0.000663255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004343002 0.011339694 -0.085238798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000332067 -0.009672711 0.000164795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018042436 -0.011642067 0.001800559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004880019 -0.023779548 -0.000934583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007061540 0.033573565 -0.000406721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010915355 0.024128200 -0.001457440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036694830 -0.010600194 -0.002106442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005862389 -0.034448738 -0.021127346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037700150 0.013520882 0.002471184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006054562 -0.009833789 -0.002189658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040624961 0.005397913 -0.003672723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004765509 0.044043793 -0.006156523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009569303 -0.013850671 0.003275680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013828235 -0.010935195 0.001733185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024660484 -0.006799195 0.005410250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025515600 0.005822653 -0.005542942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007057561 -0.000874166 0.000397408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008367579 -0.000692452 0.000558803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002700550 -0.006077864 -0.003744106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004380183 0.003372360 -0.000531826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003856435 0.004755238 0.000130905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005992364 -0.001088101 -0.001314118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007423843 0.000355101 -0.000202911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002220723 0.006076849 -0.001295975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001791302 -0.005430537 0.002663142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006063027 -0.003480702 -0.000354699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008259587 -0.017209900 0.005397684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005723516 -0.020649976 -0.005544383</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.197439099</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.025740314</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">-1069.71099945906</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.71106083941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061380356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.71104739905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000013440364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.71106263978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015240731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.71106298512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000345341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.71106307464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.71106308277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.71106308319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.71106308340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.71106308336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.71106308337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-1069.71106308</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.064518492237e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.320883071422e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.271829293903e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=720367638.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      247688 IEndB=      247688 NGot=  2818572288 MDV=  2108602951</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2108602951 LenY=  2108527434</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  37675 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="274">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="274">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="274">-18.825177 -18.814654 -18.807889 -9.999855 -9.994088 -9.971128 -9.967679 -9.948431 -9.946100 -9.935246 -9.934627 -9.933280 -9.931048 -9.930069 -9.927492 -9.926653 -9.923308 -9.916910 -9.915899 -9.915746 -9.915626 -9.915493 -9.915035 -9.914940 -9.914311 -1.007543 -0.982362 -0.969430 -0.823203 -0.805891 -0.781576 -0.758565 -0.738219 -0.723380 -0.704629 -0.692787 -0.671659 -0.661546 -0.651199 -0.602950 -0.594644 -0.584237 -0.564271 -0.557669 -0.546052 -0.521893 -0.510343 -0.495409 -0.483606 -0.476276 -0.466590 -0.447780 -0.441181 -0.436391 -0.423503 -0.411724 -0.406527 -0.394673 -0.389875 -0.389520 -0.376198 -0.372924 -0.371325 -0.364133 -0.357275 -0.355503 -0.349196 -0.342029 -0.332174 -0.329355 -0.326143 -0.319729 -0.313074 -0.302132 -0.296803 -0.290236 -0.284686 -0.275023 -0.251556 -0.248044 -0.216583 -0.211984 -0.197968 -0.177482 -0.095170 -0.089002 -0.068356 -0.063424 -0.044527 -0.037083 -0.016707 -0.006918 0.012088 0.016538 0.035157 0.055720 0.071798 0.087660 0.099185 0.102496 0.105488 0.107151 0.116589 0.121503 0.124951 0.137051 0.140467 0.146671 0.154635 0.161412 0.169779 0.172451 0.182906 0.186492 0.196394 0.201470 0.206747 0.213178 0.219626 0.224477 0.228594 0.231699 0.241102 0.244516 0.251483 0.258212 0.259511 0.272513 0.277636 0.279302 0.288418 0.292108 0.297182 0.305323 0.309822 0.314722 0.316118 0.323150 0.325123 0.329733 0.335354 0.340546 0.345507 0.349090 0.352309 0.355687 0.362328 0.366501 0.373498 0.375629 0.378798 0.380862 0.381682 0.386089 0.393793 0.396487 0.403109 0.404679 0.411657 0.416458 0.419550 0.426581 0.429189 0.439818 0.445779 0.450172 0.451877 0.467039 0.468434 0.473255 0.484757 0.490086 0.499944 0.501556 0.517539 0.521233 0.539971 0.544911 0.552029 0.559586 0.562429 0.572983 0.579107 0.599803 0.603367 0.610057 0.612250 0.626443 0.638624 0.645689 0.648771 0.656116 0.659602 0.687024 0.693430 0.701931 0.719314 0.725816 0.736936 0.742359 0.755542 0.772269 0.785386 0.794916 0.813923 0.832180 0.841299 0.855215 0.864706 0.887582 0.900212 0.906634 0.924240 0.938189 0.954837 0.965653 0.968945 0.973507 0.976648 0.985470 0.995164 0.998362 1.009699 1.028099 1.048840 1.064955 1.084454 1.088092 1.118274 1.129273 1.140305 1.150903 1.171902 1.183018 1.198279 1.218170 1.235383 1.251576 1.266916 1.281683 1.283995 1.345755 1.409201 1.446798 1.459824 1.483067 1.615899 1.681335 1.742000 22.210730 22.394908 22.459517 22.485825 22.510454 22.536921 22.561244 22.567006 22.585304 22.611450 22.638525 22.670374 22.674640 22.678766 22.714139 22.742466 22.752548 22.763247 22.769529 22.779250 22.787030 22.806989 41.463218 41.484377 41.510758</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.064518492237D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7902.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  1 04:19:28 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="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.219780 -0.424804 -0.370931 0.129998 0.208256 0.293477 -0.007469 0.091555 0.439765 -0.048203 0.491873 0.219127 -0.479462 -0.428418 -0.161393 -0.536152 0.087595 -0.527588 0.433996 -0.505923 -0.515452 -0.395979 -0.448376 -0.268179 -0.252084 0.252598 0.261850 0.207641 0.250398 0.250158 0.246393 0.242893 0.248027 0.236798 0.240045 0.379987 0.377761</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="274">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="274">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="274">1.13294 0.85867 1.00308 0.95431 0.97423 0.95364 1.29702 0.31902 0.30832 0.46581 1.13226 0.85954 0.94103 0.90027 1.15734 0.98824 1.31808 0.39279 0.24016 0.52930 1.13230 0.85943 0.95068 0.89856 1.09066 1.06671 1.29864 0.34426 0.24977 0.50558 1.17429 0.81375 0.74699 0.45890 0.91403 0.87165 0.83773 -0.13764 -0.04365 0.22009 1.17432 0.81373 0.75084 0.47086 0.90898 0.92522 0.77780 -0.17910 -0.12121 0.21670 1.17432 0.81374 0.74603 0.49687 0.91254 0.90577 0.78673 -0.18800 -0.06947 0.18290 1.17436 0.81375 0.75357 0.51692 0.94515 0.79114 0.80661 -0.05017 0.09176 0.16580 1.17432 0.81369 0.74443 0.52339 0.90506 0.91447 0.78167 -0.12078 -0.06368 0.22727 1.17429 0.81387 0.74300 0.47805 0.89746 0.89542 0.82615 -0.06937 -0.36171 0.19124 1.17429 0.81391 0.74980 0.47984 0.94843 0.80079 0.81379 0.00199 -0.00727 0.16471 1.17435 0.81381 0.75388 0.45939 0.92302 0.91647 0.76885 -0.05821 -0.39514 0.20689 1.17434 0.81375 0.74733 0.49745 0.90648 0.90889 0.78508 -0.17090 -0.03612 0.18022 1.17436 0.81390 0.74964 0.57642 0.94072 0.90089 0.77343 0.19240 0.10859 0.22142 1.17434 0.81394 0.74821 0.59115 0.94873 0.91533 0.76051 0.15112 0.11553 0.23218 1.17437 0.81393 0.75615 0.39754 0.93463 0.73851 0.86661 0.17282 0.05934 0.24073 1.17433 0.81401 0.74371 0.56676 0.91923 0.90726 0.79843 0.17719 0.18382 0.24231 1.17432 0.81406 0.76246 0.29709 0.80570 0.89887 0.86354 0.06935 0.08345 0.19902 1.17437 0.81393 0.75003 0.58185 0.92626 0.93672 0.75312 0.14298 0.16055 0.24767 1.17436 0.81381 0.75394 0.45758 0.91585 0.91739 0.77143 -0.31510 -0.08885 0.20219 1.17436 0.81396 0.75005 0.57187 0.91498 0.94380 0.75996 0.10042 0.19324 0.24893 1.17437 0.81396 0.75009 0.58022 0.94522 0.91182 0.75979 0.20484 0.10009 0.24540 1.17437 0.81394 0.75172 0.56093 0.94488 0.89715 0.77532 0.18482 0.07496 0.22456 1.17438 0.81398 0.75173 0.56863 0.92709 0.92008 0.76595 0.15050 0.12552 0.24441 1.17440 0.81411 0.75350 0.53467 0.91088 0.92592 0.77002 -0.03235 0.17171 0.23812 1.17441 0.81413 0.75380 0.54256 0.92614 0.91881 0.76226 0.08240 0.05060 0.22599 0.51658 0.20324 0.51449 0.22712 0.51643 0.25987 0.51545 0.24008 0.51594 0.23957 0.51542 0.24437 0.51828 0.20808 0.51599 0.24182 0.51612 0.25411 0.51580 0.25203 0.47637 0.14057 0.47100 0.13884</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.267038 -0.458999 -0.396588 0.143861 0.261853 0.238562 -0.008900 0.100171 0.411592 0.059724 0.436688 0.193469 -0.451775 -0.451043 -0.154642 -0.527055 0.032135 -0.487481 0.397403 -0.471581 -0.485795 -0.402650 -0.442282 -0.260986 -0.251095 0.280185 0.258390 0.223703 0.244469 0.244493 0.240212 0.273634 0.242189 0.229774 0.232176 0.383062 0.390164</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.66605491e+00 -1.55471082e+00 -1.21469270e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.2347 -3.9517 -0.3087</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.8003</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-148.1246 -121.3275 -149.9580</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">17.4379 1.0391 -3.1658</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.3212 18.4758 -10.1546 17.4379 1.0391 -3.1658</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">218.1933 -28.8515 9.2857 14.1288 -73.8109 -10.3253 -14.9968 -2.1305 5.4704 1.1521</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10466.7586 -2240.1829 -261.2868 311.4269 29.8067 133.1227 -23.2849 -7.4019 16.8661 -1971.5647 -1917.6429 -500.7543 -94.1793 13.4054 -11.4698</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1069.7110631</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.671E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.927E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-6.1866177,13.7363239,-7.5497062,12.9646557,0.7725359,-2.3536809</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C22H12O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.6660549 -1.5547108 -0.1214693</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.27939109"
                        y3="2.2462408"
                        z3="0.60873063">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000073996 -0.000155782 0.000013838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000027134 0.000014433 0.000099714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000044731 -0.000025621 -0.000058485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000141116 -0.000045291 0.000137970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000079291 0.000029931 -0.000000695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000039387 0.000007766 -0.000009386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000098590 -0.000055078 -0.000268393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000004743 0.000001741 -0.000012035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000063704 -0.000006249 0.000021502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000254021 0.000153237 0.000152199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000001164 0.000010216 0.000004436</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000034873 0.000017964 -0.000002433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000031274 0.000023589 0.000005815</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000034061 -0.000049801 -0.000002165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000002983 0.000026905 -0.000052747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000074410 0.000061599 0.000000863</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000235022 -0.000007588 -0.000026995</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000048275 -0.000011050 -0.000006432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000026947 0.000022888 -0.000001614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000042211 -0.000005027 -0.000000561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000009052 -0.000054950 0.000003564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000007952 0.000006450 0.000006333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000007287 -0.000006713 0.000008173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000007214 0.000010871 -0.000004006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000020100 0.000005046 0.000002625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002454 -0.000009812 0.000010290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000014981 0.000001629 -0.000000694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000019591 -0.000007520 0.000012567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000404 -0.000003843 -0.000000249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000003371 -0.000006249 -0.000001763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000005959 -0.000001745 -0.000003342</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000009237 0.000002538 -0.000004488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000003536 -0.000006569 0.000000015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000003450 0.000004097 0.000001166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000007577 0.000000883 0.000002755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000000361 0.000026312 -0.000056569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000003731 0.000030794 0.000029225</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.09733282"
                        y3="-2.72845076"
                        z3="-0.24296631"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.12486262"
                        y3="-1.02572568"
                        z3="0.40656859"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.05603557"
                        y3="0.52546165"
                        z3="-0.10537565"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.6823596"
                        y3="0.98007335"
                        z3="-0.07067922"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.38686225"
                        y3="0.02732391"
                        z3="-0.20551548"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.23307513"
                        y3="1.27249703"
                        z3="-0.02834548"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.76661194"
                        y3="0.4795671"
                        z3="-0.0807859"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.38918972"
                        y3="-0.89285798"
                        z3="-0.29595878"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.49355776"
                        y3="0.81799899"
                        z3="0.07470989"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.00979369"
                        y3="1.89899284"
                        z3="-0.11024879"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.92521725"
                        y3="-0.40802074"
                        z3="0.07288594"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.02099982"
                        y3="-1.32507652"
                        z3="-0.58892057"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.39677541"
                        y3="2.37912821"
                        z3="0.03270128"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.73471293"
                        y3="-1.36397903"
                        z3="-0.15320509"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.2934162"
                        y3="-1.76515448"
                        z3="-0.64160927"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.864149"
                        y3="-0.5204568"
                        z3="0.1321528"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.91460862"
                        y3="2.82439806"
                        z3="-0.04410554"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.25768723"
                        y3="0.13615994"
                        z3="-0.09762115"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.354657"
                        y3="2.40939097"
                        z3="-0.22483338"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.43813994"
                        y3="1.55546074"
                        z3="-0.28250083"/>
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                        id="a22"
                        x3="2.83291772"
                        y3="-1.78000115"
                        z3="0.48126335"/>
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                        id="a23"
                        x3="5.39872055"
                        y3="-0.72089102"
                        z3="-0.00831968"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.9676321"
                        y3="-2.59517153"
                        z3="0.59385892"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.26271232"
                        y3="-2.07590806"
                        z3="0.31018419"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.80719525"
                        y3="-2.00157258"
                        z3="-0.93108656"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.22776674"
                        y3="3.08728263"
                        z3="0.1194723"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.49040025"
                        y3="-2.78094098"
                        z3="-1.00968776"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.13723647"
                        y3="3.89748089"
                        z3="-0.04428204"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.49309821"
                        y3="3.49487188"
                        z3="-0.28643063"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.45461347"
                        y3="1.94395694"
                        z3="-0.41358588"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.86560332"
                        y3="-2.1906146"
                        z3="0.77921678"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.39311064"
                        y3="-0.28636937"
                        z3="-0.16584449"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.85757969"
                        y3="-3.63406539"
                        z3="0.92386455"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.14387427"
                        y3="-2.72229398"
                        z3="0.38245656"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.3222745"
                        y3="-3.32755984"
                        z3="-0.11539649"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.09417242"
                        y3="-2.01607544"
                        z3="0.3206392"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H12O3/c23-19-16-10-9-14-15(18(16)21-22(25-21)20(19)24)8-7-12-6-5-11-3-1-2-4-13(11)17(12)14/h1-10,23-24H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,23,22,21,20,18,14,13,16,19,11,12,6,5,9,8,4,15,17,7,10,2,3,1/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/rA:37OOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s6;s4;s1s7;s8;s8;s6;s5;s2s9;s9s13;s3s10s15;s11s14;s12;s11;s19s20;s12;s19;s22;s23s24;s13;s14;s16;s18;s20;s21;s22;s23;s24;s25;s2;s3;/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-KIMIK2109</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000154429</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Sep-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">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H12O3)]</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="-4.27939"
                        y3="2.24624"
                        z3="0.60873"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.09733"
                        y3="-2.72845"
                        z3="-0.24297"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.12486"
                        y3="-1.02573"
                        z3="0.40657"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.05604"
                        y3="0.52546"
                        z3="-0.10538"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.68236"
                        y3="0.98007"
                        z3="-0.07068"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.38686"
                        y3="0.02732"
                        z3="-0.20552"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.23307"
                        y3="1.2725"
                        z3="-0.02835"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.76661"
                        y3="0.47957"
                        z3="-0.08079"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.38919"
                        y3="-0.89286"
                        z3="-0.29596"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.49356"
                        y3="0.8180"
                        z3="0.07471"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.00979"
                        y3="1.89899"
                        z3="-0.11025"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.92522"
                        y3="-0.40802"
                        z3="0.07289"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.0210"
                        y3="-1.32508"
                        z3="-0.58892"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.39678"
                        y3="2.37913"
                        z3="0.0327"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.73471"
                        y3="-1.36398"
                        z3="-0.15321"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.29342"
                        y3="-1.76515"
                        z3="-0.64161"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.86415"
                        y3="-0.52046"
                        z3="0.13215"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.91461"
                        y3="2.8244"
                        z3="-0.04411"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.25769"
                        y3="0.13616"
                        z3="-0.09762"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.35466"
                        y3="2.40939"
                        z3="-0.22483"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.43814"
                        y3="1.55546"
                        z3="-0.2825"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.83292"
                        y3="-1.7800"
                        z3="0.48126"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.39872"
                        y3="-0.72089"
                        z3="-0.00832"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.96763"
                        y3="-2.59517"
                        z3="0.59386"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.26271"
                        y3="-2.07591"
                        z3="0.31018"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.8072"
                        y3="-2.00157"
                        z3="-0.93109"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.22777"
                        y3="3.08728"
                        z3="0.11947"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.4904"
                        y3="-2.78094"
                        z3="-1.00969"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.13724"
                        y3="3.89748"
                        z3="-0.04428"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.4931"
                        y3="3.49487"
                        z3="-0.28643"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.45461"
                        y3="1.94396"
                        z3="-0.41359"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.8656"
                        y3="-2.19062"
                        z3="0.77922"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.39311"
                        y3="-0.28637"
                        z3="-0.16584"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.85758"
                        y3="-3.63407"
                        z3="0.92387"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.14387"
                        y3="-2.72229"
                        z3="0.38246"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.32227"
                        y3="-3.32756"
                        z3="-0.1154"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.09417"
                        y3="-2.01607"
                        z3="0.32064"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
               </bondArray>
               <formula concise="C 22 H 12 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</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/C22H12O3/c23-19-16-10-9-14-15(18(16)21-22(25-21)20(19)24)8-7-12-6-5-11-3-1-2-4-13(11)17(12)14/h1-10,23-24H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,23,22,21,20,18,14,13,16,19,11,12,6,5,9,8,4,15,17,7,10,2,3,1/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/rA:37OOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s6;s4;s1s7;s8;s8;s6;s5;s2s9;s9s13;s3s10s15;s11s14;s12;s11;s19s20;s12;s19;s22;s23s24;s13;s14;s16;s18;s20;s21;s22;s23;s24;s25;s2;s3;/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-21905.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=000154429-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000154429</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000266 0.000061 0.023431 0.003228</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">-2.849342e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1914.8241718755</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">274</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">648</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">274</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">84</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">84</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.279391"
                                 y3="2.246241"
                                 z3="0.608731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.097333"
                                 y3="-2.728451"
                                 z3="-0.242966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.124863"
                                 y3="-1.025726"
                                 z3="0.406569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.056036"
                                 y3="0.525462"
                                 z3="-0.105376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.68236"
                                 y3="0.980073"
                                 z3="-0.070679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.386862"
                                 y3="0.027324"
                                 z3="-0.205515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.233075"
                                 y3="1.272497"
                                 z3="-0.028345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.766612"
                                 y3="0.479567"
                                 z3="-0.080786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.38919"
                                 y3="-0.892858"
                                 z3="-0.295959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.493558"
                                 y3="0.817999"
                                 z3="0.07471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.009794"
                                 y3="1.898993"
                                 z3="-0.110249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.925217"
                                 y3="-0.408021"
                                 z3="0.072886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.0210"
                                 y3="-1.325077"
                                 z3="-0.588921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.396775"
                                 y3="2.379128"
                                 z3="0.032701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.734713"
                                 y3="-1.363979"
                                 z3="-0.153205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.293416"
                                 y3="-1.765154"
                                 z3="-0.641609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.864149"
                                 y3="-0.520457"
                                 z3="0.132153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.914609"
                                 y3="2.824398"
                                 z3="-0.044106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.257687"
                                 y3="0.13616"
                                 z3="-0.097621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.354657"
                                 y3="2.409391"
                                 z3="-0.224833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.43814"
                                 y3="1.555461"
                                 z3="-0.282501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.832918"
                                 y3="-1.780001"
                                 z3="0.481263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.398721"
                                 y3="-0.720891"
                                 z3="-0.00832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.967632"
                                 y3="-2.595172"
                                 z3="0.593859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.262712"
                                 y3="-2.075908"
                                 z3="0.310184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.807195"
                                 y3="-2.001573"
                                 z3="-0.931087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.227767"
                                 y3="3.087283"
                                 z3="0.119472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.4904"
                                 y3="-2.780941"
                                 z3="-1.009688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.137236"
                                 y3="3.897481"
                                 z3="-0.044282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.493098"
                                 y3="3.494872"
                                 z3="-0.286431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.454613"
                                 y3="1.943957"
                                 z3="-0.413586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.865603"
                                 y3="-2.190615"
                                 z3="0.779217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.393111"
                                 y3="-0.286369"
                                 z3="-0.165844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.85758"
                                 y3="-3.634065"
                                 z3="0.923865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.143874"
                                 y3="-2.722294"
                                 z3="0.382457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.322274"
                                 y3="-3.32756"
                                 z3="-0.115396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.094172"
                                 y3="-2.016075"
                                 z3="0.320639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a34" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 12 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.2335999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H12O3/c23-19-16-10-9-14-15(18(16)21-22(25-21)20(19)24)8-7-12-6-5-11-3-1-2-4-13(11)17(12)14/h1-10,23-24H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,23,22,21,20,18,14,13,16,19,11,12,6,5,9,8,4,15,17,7,10,2,3,1/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/rA:37OOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s6;s4;s1s7;s8;s8;s6;s5;s2s9;s9s13;s3s10s15;s11s14;s12;s11;s19s20;s12;s19;s22;s23s24;s13;s14;s16;s18;s20;s21;s22;s23;s24;s25;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 5.050356 0.000000 3.761968 2.726178 0.000000 2.900748 3.843667 4.384475 0.000000 3.873424 5.044291 5.819951 1.447363 0.000000 5.230727 5.263431 6.624660 2.495179 1.438453 0.000000 1.564871 4.098852 3.719330 1.396215 2.567772 3.832204 0.000000 6.336460 6.686070 8.048528 3.823003 2.499614 1.457323 5.062446 0.000000 3.774290 2.507980 3.803479 1.469335 2.543991 2.925984 2.339342 4.381842 0.000000 1.539780 3.582628 2.484071 2.461610 3.817412 4.951989 1.343877 6.271239 2.737296 0.000000 6.339666 7.663410 8.659892 4.291571 2.844938 2.479139 5.280803 1.440408 5.213442 6.595176 0.000000 7.696662 7.402727 9.077271 5.071099 3.868078 2.590421 6.384274 1.467581 5.349209 7.519398 2.488745 0.000000 5.716821 4.364609 6.233157 2.823542 2.465159 1.452530 4.201267 2.561660 2.466101 5.041271 3.818253 3.116642 0.000000 3.927363 6.313278 6.674114 2.491644 1.431643 2.490345 3.045153 2.881224 3.844948 4.384349 2.458158 4.336525 3.779165 0.000000 3.729733 1.414685 2.478019 2.527891 3.849448 4.350384 2.686678 5.802455 1.432748 2.321383 6.606678 6.731986 3.781103 5.018689 0.000000 5.154676 2.991456 4.998831 2.473066 2.869777 2.495293 3.655912 3.836283 1.442600 4.174530 4.961805 4.488784 1.387131 4.293452 2.521787 0.000000 2.867697 2.367268 1.385641 3.005972 4.447481 5.290293 2.429166 6.709127 2.539170 1.390001 7.291337 7.790403 5.003203 5.326811 1.438257 3.859807 0.000000 5.266697 7.482863 8.036214 3.756806 2.439785 2.850999 4.428536 2.495093 4.979609 5.769577 1.435333 3.808512 4.279428 1.387045 6.258642 5.127999 6.679309 0.000000 8.822306 8.833656 10.459519 6.325718 5.011684 3.873858 7.576779 2.514690 6.728981 8.779458 2.856705 1.449373 4.508448 5.168356 8.132156 5.892848 9.148324 4.290182 0.000000 7.681155 9.051514 10.102475 5.730537 4.285349 3.805578 6.688000 2.503369 6.625835 8.013534 1.443015 2.865461 5.019171 3.760383 8.031352 6.261398 8.732710 2.481678 2.449332 0.000000 8.790155 9.550276 10.895613 6.577735 5.157079 4.330587 7.680638 2.887092 7.253060 8.969207 2.458567 2.504096 5.282283 4.914690 8.679595 6.633715 9.540123 3.752640 1.442622 1.380745 0.000000 8.173849 7.032243 8.989791 5.437019 4.503313 3.117896 6.809825 2.560968 5.353644 7.784095 3.816073 1.434441 3.042882 5.284929 6.611309 4.276411 7.807251 5.015617 2.456979 4.280396 3.779600 0.000000 10.141522 9.708779 11.535079 7.558850 6.314801 5.071237 8.859001 3.826038 7.795118 10.011606 4.284741 2.494535 5.442612 6.572638 9.157192 6.802664 10.265788 5.716434 1.429850 3.744829 2.485894 2.818643 0.000000 9.563100 8.109359 10.215512 6.819961 5.903085 4.509811 8.197328 3.841049 6.640695 9.138435 4.952415 2.478240 4.311382 6.641281 7.835819 5.467535 9.083940 6.252974 2.832393 5.107998 4.268154 1.401698 2.433837 0.000000 10.479591 9.399055 11.436303 7.778425 6.695368 5.335114 9.138097 4.348106 7.766506 10.179143 5.153453 2.881326 5.371004 7.207922 9.037435 6.632141 10.247167 6.560832 2.463661 4.903552 3.770681 2.453717 1.398576 1.423846 0.000000 6.803552 5.005623 7.127063 3.907147 3.442280 2.195349 5.278092 2.792767 3.442312 6.087659 4.163464 2.834323 1.092166 4.644241 4.651941 2.133602 5.957208 4.907980 4.143726 5.142466 5.124150 2.479391 4.855281 3.558958 4.625788 0.000000 3.202988 6.495270 6.401626 2.701761 2.184939 3.475053 2.708608 3.975750 4.166894 3.977065 3.456386 5.428314 4.640060 1.095244 5.115942 4.912199 5.122424 2.164634 6.232693 4.645072 5.883074 6.349056 7.643877 7.714111 8.295856 5.580430 0.000000 5.972463 2.717852 5.154106 3.474194 3.959784 3.472342 4.519990 4.701266 2.209545 4.811159 5.912878 5.128391 2.140307 5.376700 2.788958 1.098230 4.218503 6.175455 6.510134 7.143537 7.381109 4.681441 7.259926 5.691747 6.916911 2.427455 5.981641 0.000000 5.700252 8.446488 8.785176 4.644484 3.438444 3.945526 5.098079 3.475569 5.953685 6.418973 2.181665 4.663470 5.368214 2.159748 7.171521 6.191147 7.454256 1.095933 4.887494 2.676559 4.054352 5.948558 6.284179 7.111463 7.268189 5.974461 2.505289 7.241395 0.000000 7.922877 9.815614 10.649940 6.296274 4.879059 4.656086 7.088509 3.480676 7.338500 8.431058 2.185878 3.960325 5.948014 4.059291 8.710191 7.120726 9.281253 2.675231 3.449810 1.096006 2.157414 5.371171 4.634803 6.171607 5.875464 6.151468 4.755781 8.046377 2.402252 0.000000 9.792208 10.634857 11.982318 7.649639 6.221663 5.422073 8.722109 3.982028 8.341858 10.023588 3.458441 3.488022 6.343617 5.884496 9.770054 7.703596 10.622995 4.639324 2.191026 2.159183 1.096052 4.641326 2.696067 4.881572 4.089008 6.118293 6.800408 8.420998 4.753145 2.503806 0.000000 7.581274 6.073774 8.083525 4.851683 4.155442 2.841764 6.216254 2.807005 4.576400 7.070150 4.187700 2.190737 2.454286 5.153464 5.737271 3.489866 6.964028 5.170358 3.450332 4.938163 4.666720 1.092281 3.906818 2.148616 3.431253 2.020174 6.153081 3.848561 6.186565 6.009085 5.603433 0.000000 10.996198 10.771218 12.552847 8.488275 7.188548 6.014566 9.752560 4.690244 8.804179 10.945184 4.898200 3.478229 6.470062 7.297044 10.185000 7.841929 11.263636 6.301244 2.177894 4.062364 2.688468 3.914672 1.096556 3.433754 2.169529 5.893215 8.339108 8.311721 6.718899 4.766802 2.432387 5.001762 0.000000 10.044282 8.090876 10.330547 7.302866 6.549080 5.169831 8.675162 4.722652 6.929958 9.501760 5.924393 3.464221 4.726446 7.419717 7.997267 5.698798 9.294618 7.163085 3.926591 6.172179 5.359436 2.164112 3.425006 1.095588 2.186059 3.925650 8.466659 5.750421 8.066087 7.240125 5.954294 2.464233 4.338600 0.000000 11.549112 10.260288 12.385509 8.833143 7.778838 6.406973 10.200700 5.443063 8.753300 11.215317 6.220102 3.976361 6.354949 8.302224 9.985912 7.568230 11.228861 7.634983 3.458169 5.872199 4.653051 3.443851 2.171077 2.190178 1.095210 5.543012 9.389432 7.760390 8.310833 6.791699 4.783583 4.329400 2.509280 2.520236 0.000000 5.701552 0.987888 3.664068 4.055766 5.052410 5.002105 4.601745 6.355484 2.613623 4.312042 7.466447 6.898572 3.925767 6.414574 2.006785 2.614245 3.212240 7.470130 8.333876 8.803749 9.170379 6.374742 9.102854 7.360854 8.686181 4.413174 6.752210 2.110524 8.490789 9.644902 10.242634 5.385819 10.180378 7.261151 9.498535 0.000000 4.641526 2.193740 0.994544 4.790349 6.198205 6.815873 4.372913 8.257197 3.920294 3.264111 9.010421 9.164966 6.220941 7.201462 2.493352 4.902667 1.945599 8.525622 10.581495 10.448094 11.137740 8.931655 11.570320 10.082158 11.357046 7.013979 7.054547 4.852783 9.348613 11.074964 12.230919 7.974884 12.615894 10.100453 12.258562 3.097344 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H12O3</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="-4.158696"
                                 y3="2.371517"
                                 z3="0.621261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.075051"
                                 y3="-2.600298"
                                 z3="-0.262005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.069584"
                                 y3="-0.860912"
                                 z3="0.392536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.968548"
                                 y3="0.610515"
                                 z3="-0.09739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.586039"
                                 y3="1.036886"
                                 z3="-0.05571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.46403"
                                 y3="0.063488"
                                 z3="-0.193545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.130409"
                                 y3="1.380806"
                                 z3="-0.019005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.852287"
                                 y3="0.486792"
                                 z3="-0.061834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.32984"
                                 y3="-0.799494"
                                 z3="-0.298109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.400171"
                                 y3="0.951367"
                                 z3="0.077399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.124325"
                                 y3="1.901143"
                                 z3="-0.081413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.992155"
                                 y3="-0.425122"
                                 z3="0.089516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.071969"
                                 y3="-1.278719"
                                 z3="-0.586753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.272429"
                                 y3="2.429159"
                                 z3="0.057543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.685083"
                                 y3="-1.244079"
                                 z3="-0.162366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.250942"
                                 y3="-1.691649"
                                 z3="-0.646155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.798034"
                                 y3="-0.379622"
                                 z3="0.125105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.047955"
                                 y3="2.84817"
                                 z3="-0.012522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.335917"
                                 y3="0.092949"
                                 z3="-0.073546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.479619"
                                 y3="2.384828"
                                 z3="-0.188735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.545715"
                                 y3="1.509443"
                                 z3="-0.248724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.870765"
                                 y3="-1.797527"
                                 z3="0.488751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.459036"
                                 y3="-0.787666"
                                 z3="0.01358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.988344"
                                 y3="-2.636292"
                                 z3="0.599423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.294566"
                                 y3="-2.141649"
                                 z3="0.322925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.845317"
                                 y3="-1.968849"
                                 z3="-0.930963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.089136"
                                 y3="3.153485"
                                 z3="0.146437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.467375"
                                 y3="-2.700848"
                                 z3="-1.021365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.292321"
                                 y3="3.916486"
                                 z3="-0.005112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.640258"
                                 y3="3.467644"
                                 z3="-0.242914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.570264"
                                 y3="1.878034"
                                 z3="-0.374302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.894401"
                                 y3="-2.190297"
                                 z3="0.781196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.462522"
                                 y3="-0.372442"
                                 z3="-0.138204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.856208"
                                 y3="-3.674824"
                                 z3="0.922388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.162197"
                                 y3="-2.806257"
                                 z3="0.393618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.312711"
                                 y3="-3.215837"
                                 z3="-0.136023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.058741"
                                 y3="-1.851111"
                                 z3="0.300303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a34" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 12 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.2335999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H12O3/c23-19-16-10-9-14-15(18(16)21-22(25-21)20(19)24)8-7-12-6-5-11-3-1-2-4-13(11)17(12)14/h1-10,23-24H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,23,22,21,20,18,14,13,16,19,11,12,6,5,9,8,4,15,17,7,10,2,3,1/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/rA:37OOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s6;s4;s1s7;s8;s8;s6;s5;s2s9;s9s13;s3s10s15;s11s14;s12;s11;s19s20;s12;s19;s22;s23s24;s13;s14;s16;s18;s20;s21;s22;s23;s24;s25;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5223231 0.1230012 0.1009467</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 15225 NPrTT= 79962 LenC2= 12804 LenP2D= 41230.</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= 274 RedAO= T EigKep= 1.32D-04 NBF= 274</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274</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= 263 263 263 263 263 MxSgAt= 37 MxSgA2= 37.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.44668917953</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.49690102651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050211846979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.63558024497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.138679218467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.15536806687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.480212178105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.66417980218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.508811735314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.70824094073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044061138543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.71037957517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002138634446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.71100857977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000629004601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.71104958656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041006784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.71105436341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004776854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.71105684562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002482207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.71107058711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013741493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.71107089281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000305698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.71107062894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000263870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.71107098034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000351404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.71107098857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.71107098883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.71107098888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1069.71107098889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1069.71107099</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.064518437227e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.320882915634e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.271829235542e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=720368086.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      248136 IEndB=      248136 NGot=  2818572288 MDV=  2108602503</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2108602503 LenY=  2108526986</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  37675 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 2818571640 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=720131162.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 2.00D+03 2.02D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 3.58D+02 3.19D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 3.03D+00 1.62D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 2.98D-03 5.82D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">98 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 7.11D-07 5.61D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 9.42D-11 8.72D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 1.52D-14 1.57D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 569 with 114 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 296.16 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">494.907 -10.286 293.837 -7.121 -1.998 99.724</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1051.261 -37.433 755.477 -34.260 3.920 164.979</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">PT3309.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  1 04:26:28 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="84">-18.82518 -18.81465 -18.80789 -9.99985 -9.99409 -9.97113 -9.96768 -9.94843 -9.94610 -9.93525 -9.93463 -9.93328 -9.93105 -9.93007 -9.92749 -9.92665 -9.92331 -9.91691 -9.91590 -9.91575 -9.91563 -9.91549 -9.91503 -9.91494 -9.91431 -1.00754 -0.98236 -0.96943 -0.82320 -0.80589 -0.78158 -0.75857 -0.73822 -0.72338 -0.70463 -0.69279 -0.67166 -0.66155 -0.65120 -0.60295 -0.59464 -0.58424 -0.56427 -0.55767 -0.54605 -0.52189 -0.51034 -0.49541 -0.48361 -0.47628 -0.46659 -0.44778 -0.44118 -0.43639 -0.42350 -0.41172 -0.40653 -0.39467 -0.38988 -0.38952 -0.37620 -0.37292 -0.37133 -0.36413 -0.35727 -0.35550 -0.34920 -0.34203 -0.33217 -0.32936 -0.32614 -0.31973 -0.31307 -0.30213 -0.29680 -0.29024 -0.28469 -0.27502 -0.25155 -0.24804 -0.21658 -0.21198 -0.19797 -0.17748</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="190">-0.09517 -0.08900 -0.06836 -0.06342 -0.04453 -0.03708 -0.01671 -0.00692 0.01209 0.01654 0.03516 0.05572 0.07180 0.08766 0.09918 0.10250 0.10548 0.10715 0.11659 0.12150 0.12495 0.13705 0.14047 0.14667 0.15464 0.16141 0.16978 0.17245 0.18291 0.18649 0.19640 0.20147 0.20674 0.21318 0.21963 0.22448 0.22860 0.23170 0.24111 0.24451 0.25148 0.25821 0.25951 0.27251 0.27763 0.27930 0.28842 0.29211 0.29718 0.30532 0.30983 0.31473 0.31612 0.32315 0.32512 0.32973 0.33535 0.34055 0.34551 0.34909 0.35231 0.35568 0.36233 0.36650 0.37350 0.37563 0.37880 0.38086 0.38168 0.38609 0.39379 0.39648 0.40310 0.40465 0.41165 0.41645 0.41955 0.42658 0.42919 0.43982 0.44578 0.45017 0.45187 0.46704 0.46844 0.47326 0.48476 0.49008 0.49995 0.50155 0.51754 0.52123 0.53997 0.54491 0.55203 0.55958 0.56243 0.57298 0.57911 0.59981 0.60337 0.61006 0.61225 0.62644 0.63862 0.64569 0.64877 0.65612 0.65960 0.68703 0.69343 0.70193 0.71931 0.72581 0.73693 0.74236 0.75554 0.77227 0.78539 0.79492 0.81393 0.83218 0.84130 0.85522 0.86471 0.88759 0.90021 0.90663 0.92425 0.93819 0.95484 0.96565 0.96894 0.97351 0.97665 0.98547 0.99516 0.99837 1.00970 1.02810 1.04884 1.06496 1.08445 1.08810 1.11828 1.12927 1.14030 1.15091 1.17191 1.18303 1.19828 1.21817 1.23539 1.25158 1.26692 1.28168 1.28399 1.34576 1.40920 1.44680 1.45982 1.48306 1.61589 1.68133 1.74200 22.21073 22.39491 22.45952 22.48583 22.51045 22.53692 22.56124 22.56701 22.58530 22.61145 22.63852 22.67037 22.67464 22.67877 22.71414 22.74247 22.75255 22.76325 22.76953 22.77925 22.78703 22.80699 41.46322 41.48438 41.51076</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="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.267037 -0.459001 -0.396591 0.143971 0.261808 0.238518 -0.008886 0.100136 0.411609 0.059694 0.436732 0.193448 -0.451776 -0.451049 -0.154660 -0.527128 0.032141 -0.487471 0.397490 -0.471596 -0.485802 -0.402661 -0.442280 -0.260986 -0.251087 0.280178 0.258394 0.223714 0.244474 0.244493 0.240208 0.273635 0.242193 0.229774 0.232172 0.383066 0.390163</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O O 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="25">-0.267037 -0.075935 -0.006428 0.143971 0.261808 0.238518 -0.008886 0.100136 0.411609 0.059694 0.436732 0.193448 -0.171598 -0.192655 -0.154660 -0.303414 0.032141 -0.242997 0.397490 -0.227103 -0.245594 -0.129026 -0.200087 -0.031212 -0.018915</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.63453078e+00 -1.58748572e+00 -1.26568196e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.94906605e+02 -1.02855057e+01 2.93837467e+02 -7.12064424e+00 -1.99798677e+00 9.97244812e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-3.9683 -0.0006 -0.0001 0.0003 1.2869 5.9478 38.6418 51.5328 79.2564</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="105">38.6352 51.5312 79.2556 100.7913 112.7334 142.4067 146.6887 174.4290 201.0970 210.5471 240.4775 253.8250 263.5105 270.6475 287.4333 304.3124 340.2183 369.0207 399.8669 426.7114 431.5938 456.3404 468.4967 472.5498 482.3022 496.9328 510.1915 530.3729 540.8136 557.9574 572.1837 586.0671 600.6250 607.9723 645.4155 649.4163 675.2045 693.8532 716.7844 758.6115 761.1816 779.9657 787.0542 793.4173 816.2280 823.7887 832.2656 862.8340 877.8784 886.9942 897.4401 948.3473 968.7095 977.9651 984.0551 989.5607 995.6437 1003.2001 1039.4885 1060.2047 1124.6053 1132.8602 1148.1956 1165.6073 1167.6892 1178.2691 1219.7892 1228.1328 1232.6680 1244.6840 1246.6326 1265.6988 1303.0870 1319.5543 1364.8729 1367.0588 1394.2469 1397.6853 1411.8954 1414.4677 1418.8055 1435.2006 1452.1575 1489.5331 1504.0423 1520.8905 1544.6348 1553.5625 1580.3272 1604.6927 1612.7130 1629.1296 1809.5578 3099.1510 3122.5533 3124.0955 3129.3973 3135.0181 3147.6057 3153.2347 3156.8543 3168.0517 3178.4823 3513.2616 3599.4705</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">6.7401 6.3561 5.6985 6.5642 4.6679 10.1595 8.6291 5.2943 5.6629 5.2122 2.9967 5.1855 1.8127 5.0786 3.5985 5.5704 5.2512 7.2280 5.9356 4.0931 3.8337 6.1900 3.6730 2.3223 2.0516 4.6515 6.8095 3.6484 5.7760 5.2055 6.6069 4.6145 6.2838 4.7581 5.4375 5.8194 7.5953 3.9144 6.0012 1.6778 2.0032 5.2411 2.0351 5.7225 3.0057 1.9381 3.3762 1.6276 6.2165 1.5816 5.7566 1.3613 1.3341 1.8183 2.6494 1.4534 2.7971 1.4121 2.9765 2.8362 2.5138 1.9728 1.7525 1.2731 1.3308 1.1289 1.7749 1.7855 2.3573 1.6377 1.7899 2.2518 2.1250 3.4982 3.6924 3.3875 7.0945 4.2283 2.9816 4.7325 2.6058 3.2966 2.8510 3.4451 4.0806 4.6000 6.4068 6.5395 7.0707 6.5781 6.0809 6.7338 11.7520 1.0890 1.0865 1.0862 1.0870 1.0898 1.0988 1.0982 1.0957 1.0961 1.0935 1.0647 1.0662</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="105">0.0059 0.0099 0.0211 0.0393 0.0350 0.1214 0.1094 0.0949 0.1349 0.1361 0.1021 0.1968 0.0742 0.2192 0.1752 0.3039 0.3581 0.5799 0.5592 0.4391 0.4207 0.7595 0.4750 0.3055 0.2812 0.6768 1.0443 0.6047 0.9953 0.9548 1.2744 0.9338 1.3356 1.0362 1.3345 1.4460 2.0402 1.1103 1.8166 0.5689 0.6838 1.8786 0.7428 2.1225 1.1798 0.7749 1.3778 0.7139 2.8227 0.7332 2.7317 0.7213 0.7376 1.0246 1.5116 0.8385 1.6337 0.8373 1.8950 1.8783 1.8732 1.4917 1.3613 1.0191 1.0691 0.9234 1.5559 1.5867 2.1103 1.4949 1.6389 2.1254 2.1260 3.5888 4.0527 3.7300 8.1256 4.8667 3.5019 5.5786 3.0906 4.0008 3.5422 4.5035 5.4387 6.2691 9.0062 9.2993 10.4041 9.9800 9.3183 10.5298 22.6729 6.1625 6.2415 6.2460 6.2721 6.3108 6.4139 6.4333 6.4333 6.4818 6.5091 7.7429 8.1387</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="105">0.4814 1.7475 1.0436 2.1721 2.5134 1.2114 2.7451 2.9853 5.1219 4.4810 35.1326 17.9593 76.6992 4.7651 4.5397 10.2211 7.1984 2.3750 0.6471 3.8025 4.1965 7.2773 19.6587 64.9055 75.1177 8.2781 0.6217 1.9886 5.6687 3.9955 4.1402 2.4168 56.1740 18.0287 0.5868 4.5186 4.8986 23.9670 1.1535 23.4856 44.4336 33.3166 9.8479 31.5208 28.3202 5.4978 15.4416 67.6252 42.6217 33.5727 20.1985 7.0139 0.1524 3.1647 2.1613 0.1753 0.7149 0.2799 11.8496 23.9865 33.8473 107.9219 44.5108 4.9927 8.5545 10.8198 117.4053 117.6148 37.2350 367.7652 12.1024 0.6801 1.1395 68.1612 10.1247 7.5552 14.3046 7.9997 17.6993 84.8925 29.0632 4.0842 36.7413 4.1236 28.2775 5.8223 24.8321 21.2771 14.1838 2.0250 2.1143 1.4802 60.0560 10.6677 1.1682 2.5381 3.9995 10.3877 30.2168 17.2430 40.0974 7.4649 13.3607 127.9765 30.8701</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="37">8 8 8 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</array>
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</module>
