<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000170457</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-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="4.7790"
                        y3="-0.1326"
                        z3="1.2672"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.3686"
                        y3="-0.0572"
                        z3="-0.9655"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.1296"
                        y3="-0.0101"
                        z3="-0.3373"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.5057"
                        y3="1.2335"
                        z3="-0.1835"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.5753"
                        y3="-1.2157"
                        z3="-0.1849"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.5965"
                        y3="-0.0517"
                        z3="-0.6727"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.8818"
                        y3="1.2724"
                        z3="0.1308"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.9515"
                        y3="-1.1768"
                        z3="0.1292"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.5869"
                        y3="0.0668"
                        z3="0.2830"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.4968"
                        y3="-0.0778"
                        z3="0.5612"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.1985"
                        y3="2.4395"
                        z3="-0.3356"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.0592"
                        y3="-2.4596"
                        z3="-0.3384"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.5163"
                        y3="2.5163"
                        z3="0.2846"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.6558"
                        y3="-2.3828"
                        z3="0.2812"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.4467"
                        y3="3.6664"
                        z3="-0.1796"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.6548"
                        y3="-3.6480"
                        z3="-0.1839"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.8024"
                        y3="3.7048"
                        z3="0.1302"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.0106"
                        y3="-3.6096"
                        z3="0.1255"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.9596"
                        y3="-0.0780"
                        z3="0.1884"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.8764"
                        y3="0.7785"
                        z3="-1.3315"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.8325"
                        y3="-0.8951"
                        z3="-1.3320"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.6492"
                        y3="0.0969"
                        z3="0.5255"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.3114"
                        y3="0.8014"
                        z3="1.1883"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.2994"
                        y3="-0.9760"
                        z3="1.1570"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.2602"
                        y3="2.4911"
                        z3="-0.5513"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.1163"
                        y3="-2.5711"
                        z3="-0.5547"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.5757"
                        y3="2.5701"
                        z3="0.5272"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.7166"
                        y3="-2.3765"
                        z3="0.5236"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.1103"
                        y3="4.5918"
                        z3="-0.2941"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.1513"
                        y3="-4.6035"
                        z3="-0.2995"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.3051"
                        y3="4.6597"
                        z3="0.2534"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.5668"
                        y3="-4.5345"
                        z3="0.2474"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.7251"
                        y3="-0.1449"
                        z3="1.0083"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
               </bondArray>
               <formula concise="C 17 H 14 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.1806999999999</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/C17H14O2/c18-17(19)10-9-16-14-7-3-1-5-12(14)11-13-6-2-4-8-15(13)16/h1-8,11,18H,9-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,15,16,13,14,11,12,6,10,9,7,8,4,5,3,19,1,2/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:33OO1C3C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7s8;s6;s4;s5;s7;s8;s11;s12;s13s15;s14s16;s1s2s10;s6;s6;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;/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-25922.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=000170457.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000170457</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">19 33 19 4 5 6 7 11 8 12 10 20 21 9 13 9 14 22 19 23 24 15 25 16 26 17 27 18 28 17 29 18 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.3558 0.981 1.2244 1.4049 1.4048 1.5053 1.4121 1.4048 1.4121 1.4048 1.5277 1.0962 1.0962 1.4049 1.4048 1.405 1.4048 1.09 1.5096 1.0957 1.0958 1.395 1.0846 1.395 1.0847 1.395 1.0882 1.3948 1.0882 1.3912 1.0862 1.3912 1.0862 1.0861 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">19 4 4 5 3 3 7 3 3 8 3 3 3 10 10 20 4 4 9 5 5 9 7 7 8 6 6 6 19 19 23 4 4 15 5 5 16 7 7 17 8 8 18 11 11 17 12 12 18 13 13 15 14 14 16 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">33 5 6 6 7 11 11 8 12 12 10 20 21 20 21 21 9 13 13 9 14 14 8 22 22 19 23 24 23 24 24 15 25 25 16 26 26 17 27 27 18 28 28 17 29 29 18 30 30 15 31 31 16 32 32 2 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">111.9248 121.3901 119.3081 119.3018 119.303 121.4248 119.2723 119.307 121.4264 119.2666 113.2533 111.2109 111.411 110.3583 110.2283 99.5705 119.3121 119.2691 121.4188 119.3064 119.275 121.4186 121.3814 119.3084 119.3102 111.815 110.4162 110.3046 107.7826 107.9832 108.4244 120.7369 123.5774 115.6675 120.7345 123.5704 115.6777 120.7385 120.5247 118.7368 120.7347 120.5217 118.7436 119.994 120.0248 119.9802 119.9957 120.0234 119.98 119.9892 119.9742 120.0365 119.9935 119.9715 120.035 123.2757 112.9014 123.8089</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="87">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">33 33 5 5 6 6 4 4 6 6 4 4 4 5 5 5 3 3 11 11 3 3 7 7 3 3 12 12 3 3 8 8 3 3 3 20 20 20 21 21 21 4 4 13 13 4 4 9 9 5 5 14 14 5 5 9 9 6 6 23 23 24 24 4 4 25 25 5 5 26 26 7 7 27 27 8 8 28 28 11 11 29 29 12 12 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">19 19 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 10 10 10 10 10 10 10 10 10 9 9 9 9 13 13 13 13 9 9 9 9 14 14 14 14 19 19 19 19 19 19 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">2 10 7 11 7 11 8 12 8 12 10 20 21 10 20 21 9 13 9 13 15 25 15 25 9 14 9 14 16 26 16 26 19 23 24 19 23 24 19 23 24 8 22 8 22 17 27 17 27 7 22 7 22 18 28 18 28 1 2 1 2 1 2 17 29 17 29 18 30 18 30 15 31 15 31 16 32 16 32 13 31 13 31 14 32 14 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">0.5048 179.1871 -0.0046 179.9936 179.9847 -0.0171 0.0147 -179.9944 -179.9746 0.0163 89.9958 -34.9589 -145.064 -90.0147 145.0305 34.9255 -0.0067 179.9918 179.9951 -0.0065 -179.9972 -1.6186 0.001 178.3796 -0.0134 179.9881 179.9956 -0.0029 -179.9955 1.5883 -0.0046 -178.4208 -178.3133 -58.313 61.5087 -52.8995 67.1007 -173.0776 56.1103 176.1105 -64.0678 0.0079 -179.9924 -179.9905 0.0091 0.0047 -179.9725 -179.9968 0.0259 0.0022 -179.9975 -179.9993 0.001 0.0085 179.9729 -179.99 -0.0256 -178.549 0.1251 59.9188 -121.4071 -57.0218 121.6524 0.0064 179.643 -178.495 1.1417 0.0067 -179.6445 178.5425 -1.1087 0.0026 -179.9069 179.9802 0.0707 -0.0065 179.9009 -179.9715 -0.0641 -0.0081 179.9013 -179.645 0.2645 -0.0011 -179.9085 179.6502 -0.2572</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">190</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 10153 NPrTT= 52444 LenC2= 9167 LenP2D= 30302.</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= 218 RedAO= T EigKep= 1.90D-04 NBF= 218</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</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 6 out of a maximum of 190</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="93">0.00386 0.00639 0.00696 0.01524 0.01981 0.01996 0.01999 0.02002 0.02005 0.02008 0.02023 0.02025 0.02080 0.02087 0.02089 0.02092 0.02093 0.02117 0.02168 0.02170 0.02173 0.02180 0.02186 0.02188 0.02273 0.03663 0.04168 0.04610 0.05033 0.05377 0.09222 0.09454 0.12721 0.13180 0.13231 0.15160 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16104 0.21588 0.21840 0.22000 0.22003 0.22420 0.22582 0.23147 0.23705 0.24465 0.24891 0.24996 0.25002 0.25043 0.25540 0.29464 0.30358 0.32578 0.33966 0.34106 0.34181 0.34655 0.34797 0.34996 0.35027 0.35230 0.35258 0.35263 0.35297 0.35435 0.35509 0.37340 0.37711 0.38771 0.41526 0.41802 0.42780 0.43824 0.44607 0.44818 0.45160 0.45618 0.45796 0.45804 0.46037 0.46703 0.46765 0.51134 0.52328 0.88482</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.61678458D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00068887 0.00000036</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000075 0.00000073</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="180">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="180">2.65293 1.88230 2.36426 2.70710 2.70688 2.87928 2.76239 2.73173 2.76276 2.73171 2.92779 2.08303 2.08283 2.67037 2.72418 2.67027 2.72423 2.07377 2.86348 2.09170 2.09132 2.62979 2.06787 2.62983 2.06779 2.62540 2.07244 2.62524 2.07242 2.71560 2.07046 2.71570 2.07048 2.06986 2.06983 1.90486 2.08941 2.09555 2.09774 2.09264 2.14372 2.04679 2.09189 2.14432 2.04693 1.94534 1.94083 1.94152 1.90078 1.90090 1.83046 2.08667 2.08681 2.10970 2.08732 2.08649 2.10937 2.11828 2.08264 2.08223 1.96506 1.93642 1.93844 1.88896 1.89024 1.83952 2.12275 2.08755 2.07288 2.12275 2.08711 2.07332 2.11438 2.06471 2.10409 2.11459 2.06488 2.10372 2.10607 2.09304 2.08408 2.10596 2.09299 2.08422 2.08954 2.10475 2.08890 2.08960 2.10475 2.08883 2.12660 1.93873 2.21786 0.00109 -3.13934 -0.01666 3.11472 -3.12495 0.00643 0.01735 -3.11427 3.12559 -0.00603 1.54461 -0.57999 -2.61334 -1.56352 2.59507 0.56171 0.00365 3.14117 -3.12828 0.00924 -3.13699 0.00786 -0.00536 3.13949 -0.00505 3.14077 3.12711 -0.01025 3.13790 -0.00646 0.00604 -3.13832 -3.13379 -1.01372 1.02620 -0.98615 1.13392 -3.10934 1.00080 3.12087 -1.12240 0.00889 3.14111 -3.12857 0.00365 -0.00731 3.13684 3.13015 -0.00888 -0.00820 -3.14042 3.12911 -0.00311 0.00791 -3.13623 -3.12940 0.00965 -3.12558 0.01725 1.01075 -2.12960 -0.97523 2.16760 -0.00074 -3.14030 3.13762 -0.00194 0.00083 3.14009 -3.13802 0.00125 0.00107 -3.13991 3.14006 -0.00093 -0.00088 3.14017 -3.13988 0.00117 0.00303 -3.13916 -3.14058 0.00041 -0.00358 3.13855 3.14033 -0.00073</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="180">0.00021 -0.00001 -0.00023 0.00011 0.00015 -0.00005 -0.00003 -0.00008 -0.00001 -0.00006 -0.00007 0.00012 0.00011 0.00008 -0.00001 0.00008 0.00000 -0.00001 0.00012 -0.00002 -0.00001 0.00013 0.00000 0.00013 -0.00001 0.00011 -0.00001 0.00010 -0.00001 -0.00004 0.00003 -0.00004 0.00003 0.00003 0.00003 0.00005 0.00000 -0.00004 0.00005 0.00000 -0.00005 0.00005 -0.00002 -0.00001 0.00003 0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00003 -0.00003 0.00001 0.00004 -0.00004 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00005 0.00010 -0.00006 -0.00004 0.00011 -0.00007 -0.00004 0.00009 -0.00004 -0.00004 0.00009 -0.00004 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00008 0.00006 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="180">-0.00015 -0.00013 -0.00013 -0.00003 -0.00006 -0.00029 -0.00012 -0.00020 -0.00013 -0.00021 -0.00013 0.00019 0.00020 0.00016 -0.00008 0.00016 -0.00008 -0.00003 0.00005 -0.00004 -0.00004 0.00024 0.00001 0.00024 0.00002 0.00017 -0.00002 0.00018 -0.00002 -0.00007 -0.00002 -0.00006 -0.00002 0.00001 0.00001 0.00005 0.00012 -0.00002 -0.00012 -0.00004 -0.00017 0.00021 -0.00002 -0.00020 0.00023 0.00018 -0.00016 -0.00013 0.00028 0.00023 -0.00043 -0.00002 0.00003 -0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00015 -0.00008 -0.00009 0.00002 0.00001 0.00032 -0.00021 0.00044 -0.00023 -0.00022 0.00043 -0.00021 -0.00013 0.00032 -0.00020 -0.00013 0.00032 -0.00019 0.00005 -0.00009 0.00004 0.00005 -0.00009 0.00005 0.00004 -0.00013 0.00009 0.00004 -0.00013 0.00009 0.00030 -0.00012 -0.00017 0.00004 -0.00009 -0.00010 -0.00009 0.00028 0.00028 0.00010 0.00008 -0.00027 -0.00029 -0.00020 -0.00057 0.00014 0.00017 -0.00020 0.00051 -0.00002 0.00004 -0.00002 0.00004 -0.00022 -0.00008 -0.00022 -0.00008 0.00002 -0.00004 0.00003 -0.00003 0.00023 0.00009 0.00021 0.00007 -0.00014 -0.00027 0.00002 -0.00002 -0.00016 0.00013 -0.00026 -0.00040 -0.00011 0.00014 0.00002 0.00008 -0.00005 0.00023 0.00001 0.00029 0.00008 -0.00014 -0.00001 -0.00007 0.00005 -0.00023 -0.00001 -0.00029 -0.00007 0.00011 -0.00003 0.00029 0.00015 -0.00010 -0.00024 0.00015 0.00028 0.00001 0.00014 -0.00014 -0.00026 0.00000 -0.00012 -0.00031 -0.00020 -0.00009 0.00002 0.00030 0.00020 0.00007 -0.00002 0.00013 0.00001 -0.00001 -0.00012 -0.00011 -0.00002 0.00000 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="180">0.00060 0.00008 -0.00024 0.00022 0.00038 0.00006 -0.00012 -0.00008 -0.00005 -0.00001 -0.00019 0.00020 0.00013 0.00003 -0.00001 0.00003 -0.00001 -0.00002 0.00033 -0.00004 -0.00004 0.00009 -0.00003 0.00009 -0.00008 0.00010 -0.00002 0.00007 -0.00002 -0.00009 0.00008 -0.00012 0.00008 0.00005 0.00005 0.00027 -0.00008 -0.00020 0.00030 0.00004 -0.00007 0.00004 -0.00006 0.00014 -0.00008 0.00021 0.00001 0.00023 -0.00009 -0.00003 -0.00038 0.00002 0.00008 -0.00010 0.00005 0.00013 -0.00019 0.00004 -0.00002 -0.00002 0.00009 -0.00016 -0.00017 0.00006 0.00008 0.00011 -0.00006 0.00032 -0.00026 -0.00001 0.00039 -0.00038 -0.00011 0.00028 -0.00017 -0.00009 0.00028 -0.00018 0.00003 -0.00004 0.00001 0.00004 -0.00004 0.00000 0.00002 -0.00005 0.00002 0.00000 -0.00003 0.00003 -0.00020 -0.00022 0.00042 0.00008 -0.00001 0.00003 0.00048 -0.00038 0.00008 -0.00002 -0.00024 0.00038 0.00015 0.00073 0.00069 0.00101 0.00033 0.00029 0.00061 0.00022 0.00029 -0.00021 -0.00014 -0.00009 -0.00050 0.00036 -0.00005 -0.00024 -0.00027 -0.00003 -0.00006 0.00003 0.00048 -0.00019 0.00026 -0.00092 -0.00090 -0.00097 -0.00082 -0.00080 -0.00087 -0.00133 -0.00131 -0.00138 -0.00049 0.00003 -0.00056 -0.00004 -0.00029 0.00033 -0.00022 0.00040 0.00049 -0.00003 0.00053 0.00001 0.00038 -0.00027 0.00034 -0.00030 0.00016 0.00007 0.00027 0.00018 0.00006 -0.00002 -0.00014 -0.00036 0.00026 0.00005 0.00013 0.00033 -0.00032 -0.00012 0.00051 0.00041 -0.00012 -0.00022 -0.00044 -0.00041 0.00022 0.00024 -0.00030 -0.00020 -0.00008 0.00002 0.00019 0.00016 -0.00001 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="180">0.00045 -0.00005 -0.00037 0.00020 0.00033 -0.00022 -0.00024 -0.00027 -0.00018 -0.00023 -0.00031 0.00039 0.00034 0.00019 -0.00010 0.00019 -0.00009 -0.00005 0.00038 -0.00008 -0.00008 0.00033 -0.00001 0.00033 -0.00006 0.00027 -0.00004 0.00025 -0.00004 -0.00016 0.00006 -0.00018 0.00006 0.00007 0.00007 0.00032 0.00004 -0.00022 0.00018 -0.00001 -0.00024 0.00025 -0.00009 -0.00006 0.00015 0.00040 -0.00015 0.00010 0.00019 0.00020 -0.00081 0.00000 0.00012 -0.00011 0.00002 0.00016 -0.00018 0.00003 -0.00002 -0.00001 -0.00006 -0.00025 -0.00026 0.00008 0.00009 0.00043 -0.00027 0.00076 -0.00049 -0.00022 0.00081 -0.00059 -0.00023 0.00060 -0.00037 -0.00022 0.00059 -0.00037 0.00007 -0.00013 0.00006 0.00009 -0.00014 0.00005 0.00006 -0.00018 0.00012 0.00004 -0.00016 0.00012 0.00009 -0.00034 0.00025 0.00012 -0.00010 -0.00007 0.00039 -0.00010 0.00036 0.00008 -0.00016 0.00010 -0.00014 0.00054 0.00012 0.00115 0.00051 0.00009 0.00112 0.00020 0.00033 -0.00023 -0.00010 -0.00032 -0.00058 0.00013 -0.00013 -0.00022 -0.00031 0.00001 -0.00008 0.00025 0.00057 0.00002 0.00033 -0.00106 -0.00117 -0.00095 -0.00085 -0.00096 -0.00074 -0.00160 -0.00171 -0.00149 -0.00035 0.00005 -0.00048 -0.00008 -0.00006 0.00034 0.00007 0.00047 0.00036 -0.00004 0.00045 0.00006 0.00015 -0.00027 0.00005 -0.00037 0.00027 0.00004 0.00056 0.00033 -0.00003 -0.00026 0.00000 -0.00008 0.00027 0.00019 -0.00001 0.00007 -0.00033 -0.00024 0.00020 0.00021 -0.00021 -0.00020 -0.00014 -0.00021 0.00029 0.00022 -0.00017 -0.00018 -0.00009 -0.00010 0.00008 0.00014 -0.00001 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="180">2.65338 1.88225 2.36389 2.70729 2.70721 2.87906 2.76215 2.73145 2.76258 2.73148 2.92747 2.08342 2.08316 2.67056 2.72408 2.67046 2.72414 2.07372 2.86386 2.09162 2.09124 2.63011 2.06786 2.63016 2.06773 2.62568 2.07239 2.62549 2.07238 2.71544 2.07052 2.71552 2.07054 2.06992 2.06989 1.90518 2.08945 2.09533 2.09792 2.09263 2.14348 2.04704 2.09180 2.14426 2.04709 1.94574 1.94068 1.94163 1.90097 1.90110 1.82965 2.08666 2.08693 2.10958 2.08735 2.08665 2.10918 2.11831 2.08262 2.08222 1.96500 1.93617 1.93819 1.88903 1.89033 1.83995 2.12248 2.08830 2.07240 2.12253 2.08792 2.07273 2.11415 2.06531 2.10373 2.11436 2.06547 2.10335 2.10614 2.09291 2.08414 2.10606 2.09286 2.08427 2.08960 2.10457 2.08902 2.08965 2.10459 2.08895 2.12669 1.93839 2.21811 0.00121 -3.13944 -0.01673 3.11511 -3.12505 0.00679 0.01742 -3.11444 3.12570 -0.00617 1.54515 -0.57987 -2.61219 -1.56301 2.59516 0.56283 0.00385 3.14150 -3.12851 0.00914 -3.13730 0.00728 -0.00523 3.13936 -0.00527 3.14046 3.12712 -0.01033 3.13816 -0.00589 0.00606 -3.13799 -3.13484 -1.01489 1.02525 -0.98699 1.13296 -3.11009 0.99920 3.11916 -1.12389 0.00854 3.14116 -3.12905 0.00356 -0.00737 3.13718 3.13022 -0.00841 -0.00784 -3.14046 3.12956 -0.00306 0.00806 -3.13650 -3.12935 0.00928 -3.12531 0.01729 1.01132 -2.12927 -0.97526 2.16734 -0.00074 -3.14038 3.13789 -0.00175 0.00082 3.14017 -3.13834 0.00101 0.00127 -3.13970 3.13984 -0.00113 -0.00103 3.13996 -3.13959 0.00139 0.00286 -3.13934 -3.14067 0.00031 -0.00350 3.13869 3.14032 -0.00067</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">0.000229 0.000045 0.004344 0.000689</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">-7.087122e-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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">19 33 19 4 5 6 7 11 8 12 10 20 21 9 13 9 14 22 19 23 24 15 25 16 26 17 27 18 28 17 29 18 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4039 0.9961 1.2511 1.4325 1.4324 1.5236 1.4618 1.4456 1.462 1.4456 1.5493 1.1023 1.1022 1.4131 1.4416 1.413 1.4416 1.0974 1.5153 1.1069 1.1067 1.3916 1.0943 1.3916 1.0942 1.3893 1.0967 1.3892 1.0967 1.437 1.0956 1.4371 1.0957 1.0953 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">19 4 4 5 3 3 7 3 3 8 3 3 3 10 10 20 4 4 9 5 5 9 7 7 8 6 6 6 19 19 23 4 4 15 5 5 16 7 7 17 8 8 18 11 11 17 12 12 18 13 13 15 14 14 16 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">33 5 6 6 7 11 11 8 12 12 10 20 21 20 21 21 9 13 13 9 14 14 8 22 22 19 23 24 23 24 24 15 25 25 16 26 26 17 27 27 18 28 28 17 29 29 18 30 30 15 31 31 16 32 32 2 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">109.1405 119.7144 120.0664 120.1916 119.8993 122.8259 117.2723 119.8566 122.8604 117.2807 111.4596 111.2012 111.241 108.9069 108.9133 104.8775 119.5573 119.5657 120.8766 119.5949 119.5468 120.8579 121.3686 119.3264 119.3029 112.5895 110.9486 111.0647 108.2292 108.3027 105.3966 121.6245 119.6077 118.7675 121.6248 119.5825 118.7926 121.1452 118.299 120.5556 121.157 118.3088 120.534 120.6687 119.9221 119.409 120.6629 119.9197 119.4173 119.7216 120.5931 119.6854 119.7254 120.5934 119.6811 121.8452 111.081 127.0737</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =   -0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="86">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">33 33 5 5 6 6 4 4 6 6 4 4 4 5 5 5 3 3 11 11 3 3 7 7 3 3 12 12 3 3 8 8 3 3 3 20 20 20 21 21 21 4 4 13 13 4 4 9 9 5 5 14 14 5 5 9 9 6 6 23 23 24 24 4 4 25 25 5 5 26 26 7 7 27 27 8 8 28 28 11 11 29 29 12 12 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">19 19 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 10 10 10 10 10 10 10 10 10 9 9 9 9 13 13 13 13 9 9 9 9 14 14 14 14 19 19 19 19 19 19 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="86">2 10 7 11 7 11 8 12 8 12 10 20 21 10 20 21 9 13 9 13 15 25 15 25 9 14 9 14 16 26 16 26 19 23 24 19 23 24 19 23 24 8 22 8 22 17 27 17 27 7 22 7 22 18 28 18 28 1 2 1 2 1 2 17 29 17 29 18 30 18 30 15 31 15 31 16 32 16 32 13 31 13 31 14 32 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="86">0.0624 -179.8711 -0.9544 178.4602 -179.0463 0.3683 0.9938 -178.4347 179.0833 -0.3452 88.4997 -33.2308 -149.7336 -89.583 148.6865 32.1838 0.2093 179.9759 -179.2372 0.5293 -179.7362 0.4505 -0.3072 179.8795 -0.2896 179.9528 179.1703 -0.5873 179.7886 -0.3699 0.3463 -179.8123 -179.5528 -58.0817 58.7969 -56.502 64.9691 -178.1523 57.3416 178.8127 -64.3087 0.5095 179.9723 -179.254 0.2089 -0.4188 179.7275 179.3446 -0.509 -0.4697 -179.9327 179.2846 -0.1784 0.453 -179.6925 -179.3014 0.5531 -179.0823 0.9885 57.912 -122.0172 -55.8765 124.1943 -0.0423 -179.9259 179.7725 -0.1111 0.0475 179.9142 -179.7952 0.0715 0.0616 -179.9037 179.9119 -0.0534 -0.0506 179.9185 -179.9019 0.0672 0.1737 -179.8607 -179.9422 0.0235 -0.2049 179.8257 179.9277</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.7790"
                                 y3="-0.1326"
                                 z3="1.2672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.3686"
                                 y3="-0.0572"
                                 z3="-0.9655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.1296"
                                 y3="-0.0101"
                                 z3="-0.3373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.5057"
                                 y3="1.2335"
                                 z3="-0.1835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.5753"
                                 y3="-1.2157"
                                 z3="-0.1849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.5965"
                                 y3="-0.0517"
                                 z3="-0.6727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.8818"
                                 y3="1.2724"
                                 z3="0.1308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.9515"
                                 y3="-1.1768"
                                 z3="0.1292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.5869"
                                 y3="0.0668"
                                 z3="0.2830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.4968"
                                 y3="-0.0778"
                                 z3="0.5612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.1985"
                                 y3="2.4395"
                                 z3="-0.3356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.0592"
                                 y3="-2.4596"
                                 z3="-0.3384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.5163"
                                 y3="2.5163"
                                 z3="0.2846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.6558"
                                 y3="-2.3828"
                                 z3="0.2812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.4467"
                                 y3="3.6664"
                                 z3="-0.1796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.6548"
                                 y3="-3.6480"
                                 z3="-0.1839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.8024"
                                 y3="3.7048"
                                 z3="0.1302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.0106"
                                 y3="-3.6096"
                                 z3="0.1255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.9596"
                                 y3="-0.0780"
                                 z3="0.1884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.8764"
                                 y3="0.7785"
                                 z3="-1.3315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.8325"
                                 y3="-0.8951"
                                 z3="-1.3320">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.6492"
                                 y3="0.0969"
                                 z3="0.5255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.3114"
                                 y3="0.8014"
                                 z3="1.1883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.2994"
                                 y3="-0.9760"
                                 z3="1.1570">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.2602"
                                 y3="2.4911"
                                 z3="-0.5513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.1163"
                                 y3="-2.5711"
                                 z3="-0.5547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.5757"
                                 y3="2.5701"
                                 z3="0.5272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.7166"
                                 y3="-2.3765"
                                 z3="0.5236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.1103"
                                 y3="4.5918"
                                 z3="-0.2941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.1513"
                                 y3="-4.6035"
                                 z3="-0.2995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.3051"
                                 y3="4.6597"
                                 z3="0.2534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.5668"
                                 y3="-4.5345"
                                 z3="0.2474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.7251"
                                 y3="-0.1449"
                                 z3="1.0083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 14 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.1806999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14O2/c18-17(19)10-9-16-14-7-3-1-5-12(14)11-13-6-2-4-8-15(13)16/h1-8,11,18H,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,15,16,13,14,11,12,6,10,9,7,8,4,5,3,19,1,2/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:33OO1C3C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7s8;s6;s4;s5;s7;s8;s11;s12;s13s15;s14s16;s1s2s10;s6;s6;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.271357 0.000000 4.919995 4.285554 0.000000 5.647903 5.102571 1.404920 0.000000 5.652453 5.137471 1.404842 2.450189 0.000000 3.728011 2.787526 1.505330 2.512031 2.511884 0.000000 6.901571 6.483611 2.430978 1.412073 2.827941 3.807548 0.000000 6.905435 6.511185 2.431006 2.828014 1.412126 3.807519 2.450192 0.000000 7.434036 7.067751 2.787482 2.431091 2.431105 4.292813 1.404921 1.404966 0.000000 2.389535 2.415548 2.532888 3.359924 3.359952 1.527655 4.602219 4.602369 5.093359 0.000000 5.492326 4.901022 2.450569 1.404802 3.739246 2.876477 2.430494 4.232749 3.710906 3.524661 0.000000 5.501763 4.973501 2.450512 3.739264 1.404792 2.876288 4.232665 2.430461 3.710887 3.524790 4.901081 0.000000 7.823271 7.455703 3.710828 2.430474 4.232698 4.942284 1.404825 3.739269 2.450518 5.651286 2.785801 5.637456 0.000000 7.830188 7.503657 3.710889 4.232789 2.430607 4.942267 3.739276 1.404841 2.450569 5.651611 5.637557 2.785862 4.901087 0.000000 6.620693 6.137585 3.724734 2.433618 4.883796 4.271075 2.808397 5.080981 4.213262 4.819960 1.394956 6.148905 2.412769 6.456414 0.000000 6.632489 6.224090 3.724665 4.883777 2.433599 4.270907 5.080837 2.808254 4.213163 4.820175 6.148885 1.394977 6.456258 2.412685 7.317361 0.000000 7.702807 7.309887 4.213272 2.808409 5.080982 5.129178 2.433696 4.883877 3.724759 5.742556 2.412790 6.456390 1.395000 6.148981 1.391177 7.448444 0.000000 7.713085 7.382684 4.213198 5.080927 2.808414 5.129030 4.883702 2.433521 3.724627 5.742830 6.456342 2.412836 6.148796 1.394835 7.448426 1.391185 7.317364 0.000000 1.355805 1.224418 3.866506 4.668752 4.690313 2.515239 5.995736 6.012651 6.548785 1.509557 4.556123 4.600289 6.976885 7.006014 5.794086 5.846041 6.893011 6.936818 0.000000 4.001054 2.653943 2.159082 2.683157 3.361898 1.096172 4.062798 4.539786 4.799393 2.168054 2.562438 3.843664 4.992749 5.756340 3.881190 5.226649 4.922740 6.040450 2.717243 0.000000 4.002388 2.695960 2.161602 3.364100 2.686284 1.096219 4.542451 4.066093 4.802559 2.166444 3.844779 2.565052 5.758742 4.996049 5.227816 3.883716 6.042318 4.925671 2.739311 1.674176 0.000000 8.463885 8.156712 3.877525 3.417036 3.417082 5.382856 2.159002 2.159062 1.090043 6.148586 4.586291 4.586311 2.682348 2.682431 4.847113 4.847056 4.072330 4.072242 7.618272 5.869010 5.872257 0.000000 2.639627 3.099697 2.783207 3.163005 3.779869 2.168452 4.350066 4.817394 5.035131 1.095728 3.077335 4.247039 5.202331 5.969509 4.205531 5.520728 5.145159 6.266271 2.118893 2.557175 3.075609 6.038574 0.000000 2.621428 3.103351 2.806052 3.814108 3.181517 2.167072 4.857038 4.377995 5.072202 1.095768 4.278700 3.075026 6.012338 5.224952 5.556927 4.202963 6.307850 5.155186 2.121522 3.074058 2.533705 6.077479 1.777716 0.000000 4.751073 4.040736 2.753190 2.198917 4.152550 2.567814 3.438409 4.922559 4.623145 3.060406 1.084618 5.098741 3.867986 6.307378 2.105469 6.441332 3.364079 6.955195 3.799236 1.980256 3.521842 5.567217 2.643164 4.002375 0.000000 4.762455 4.131090 2.753100 4.152548 2.198948 2.567468 4.922500 3.438486 4.623197 3.060647 5.098674 1.084748 6.307285 3.868194 6.441279 2.105707 6.955201 3.364321 3.853842 3.521504 1.981442 5.567319 3.979958 2.621829 5.064246 0.000000 8.812105 8.499574 4.597177 3.422936 4.882803 5.921592 2.170358 4.103132 2.702567 6.624786 3.873766 6.265752 1.088153 5.043605 3.389997 6.906670 2.142369 6.387456 7.994246 6.032412 6.686768 2.474292 6.182499 6.891174 4.955334 7.043955 0.000000 8.818347 8.542074 4.597200 4.882824 3.423039 5.921559 4.103079 2.170348 2.702559 6.625087 6.265787 3.873837 5.043544 1.088161 6.906763 3.389969 6.387577 2.142301 8.019944 6.684091 6.035752 2.474319 6.846726 6.209255 7.043967 4.955555 4.948608 0.000000 6.823076 6.340118 4.602143 3.416119 5.848848 4.890217 3.894537 6.140598 5.299392 5.313387 2.154506 7.051724 3.397296 7.525113 1.086151 8.275979 2.150633 8.481583 6.070992 4.328575 5.843739 5.916900 4.627038 6.156155 2.408602 7.237892 4.283503 7.991934 0.000000 6.837496 6.445300 4.602136 5.848899 3.416153 4.890089 6.140520 3.894455 5.299354 5.313680 7.051774 2.154560 7.525022 3.397240 8.276043 1.086212 8.481664 2.150688 6.133327 5.843160 4.330560 5.916899 6.123021 4.613684 7.238030 2.408856 7.991901 4.283502 9.199022 0.000000 8.612688 8.262756 5.299408 3.894556 6.140410 6.186876 3.415848 5.848520 4.601632 6.752547 3.397679 7.524930 2.154006 7.051281 2.151229 8.481309 1.086149 8.275531 7.854711 5.921196 7.105563 4.764429 6.088726 7.333419 4.249910 8.040116 2.460857 7.181466 2.477604 9.526354 0.000000 8.624239 8.343687 5.299306 6.140328 3.894533 6.186691 5.848325 3.415657 4.601482 6.752828 7.524855 3.397683 7.051079 2.153805 8.481268 2.151196 8.275513 1.086121 7.903023 7.103726 5.923983 4.764325 7.290676 6.096737 8.040081 4.250121 7.181331 2.460750 9.526250 2.477600 9.197926 0.000000 0.980962 2.396595 5.756599 6.491783 6.501183 4.458675 7.787405 7.795372 8.346270 3.259804 6.247279 6.266886 8.690593 8.704962 7.350390 7.375376 8.500265 8.522003 1.947743 4.597806 4.603492 9.389838 3.547003 3.528209 5.414442 5.437872 9.700905 9.713942 7.460466 7.491431 9.388193 9.412925 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4264823 0.3229189 0.1934366</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-9.91005 -9.90939 -9.90880 -9.90871 -9.90291 -9.90287 -9.90269 -9.90266 -9.90235 -9.90233 -9.90127 -9.90114 -9.90045 -9.89703 -1.04105 -0.95381 -0.81947 -0.78637 -0.75089 -0.73335 -0.70677 -0.68654 -0.68224 -0.64643 -0.61733 -0.59354 -0.56097 -0.56083 -0.54155 -0.52081 -0.48582 -0.48363 -0.46339 -0.44620 -0.44149 -0.41842 -0.41705 -0.41500 -0.41018 -0.39050 -0.39043 -0.37563 -0.36739 -0.36553 -0.36054 -0.35093 -0.34513 -0.33265 -0.33202 -0.33018 -0.31158 -0.30314 -0.28951 -0.28466 -0.28388 -0.27579 -0.26444 -0.23554 -0.23175 -0.22869 -0.17155</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="152">-0.09475 -0.04401 -0.03593 -0.03147 0.00073 0.02379 0.03840 0.08473 0.09781 0.10716 0.11060 0.11182 0.11844 0.12016 0.13495 0.13539 0.14101 0.14295 0.15426 0.15783 0.16972 0.17376 0.17931 0.18110 0.20372 0.21326 0.21607 0.22495 0.23275 0.23453 0.23491 0.24525 0.24885 0.26122 0.26765 0.27545 0.27953 0.28574 0.29278 0.29490 0.30798 0.31018 0.31327 0.31916 0.33460 0.34830 0.34858 0.35664 0.35983 0.36198 0.37068 0.37952 0.37991 0.38746 0.39263 0.39615 0.39776 0.40138 0.40630 0.41509 0.42089 0.42691 0.43047 0.43275 0.44578 0.44721 0.45231 0.46441 0.49258 0.50320 0.50640 0.50660 0.51845 0.53666 0.55294 0.55767 0.56072 0.56841 0.57096 0.59075 0.59279 0.61163 0.61904 0.63185 0.64466 0.66175 0.66248 0.67157 0.68700 0.70438 0.72624 0.73377 0.76153 0.76834 0.80628 0.81846 0.83877 0.84040 0.84951 0.88106 0.90360 0.90974 0.92493 0.94356 0.95493 0.97365 0.97592 0.98934 1.00532 1.01037 1.01658 1.04556 1.05907 1.08586 1.09908 1.13313 1.14130 1.16611 1.18313 1.19703 1.22013 1.23497 1.26167 1.29584 1.29939 1.33917 1.37294 1.40139 1.47621 1.48758 1.52481 1.58114 1.67523 22.27953 22.40556 22.45246 22.50895 22.58383 22.59047 22.61581 22.61976 22.64754 22.67304 22.69314 22.70971 22.73878 22.77847 22.80887 22.81586 22.86932 41.45429 41.52446</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="218">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</array>
                     <array dataType="xsd:string"
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                     <array dataType="xsd:integer" dictRef="cc:serial" size="218">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="218">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="218">1.13229 0.85944 0.95213 0.86579 1.02387 1.26739 1.18806 0.20523 0.50626 0.39047 1.13248 0.85922 0.97457 0.84071 1.29200 1.01412 1.09392 0.40920 0.36862 0.23443 1.17430 0.81368 0.75038 0.40810 0.90401 0.93219 0.77480 -0.12393 -0.04773 0.18475 1.17424 0.81365 0.75445 0.42659 0.92480 0.94111 0.79697 -0.16644 -0.05261 0.19566 1.17424 0.81365 0.75454 0.42636 0.92511 0.94092 0.79678 -0.16692 -0.05267 0.19579 1.17415 0.81413 0.71521 0.71076 0.87072 0.95879 0.88535 0.08546 0.29013 0.12707 1.17425 0.81368 0.75677 0.38569 0.92611 0.94481 0.78566 -0.36813 -0.07958 0.17152 1.17425 0.81368 0.75678 0.38553 0.92596 0.94490 0.78565 -0.36735 -0.08100 0.17159 1.17430 0.81383 0.74537 0.62277 0.93158 0.92690 0.77834 0.22943 0.33563 0.25185 1.17420 0.81413 0.72909 0.63152 0.84484 0.94792 0.91438 0.08424 0.25210 0.12691 1.17432 0.81393 0.75173 0.54128 0.94209 0.92703 0.76997 0.20189 0.02443 0.24647 1.17432 0.81394 0.75175 0.54082 0.94202 0.92688 0.77011 0.20072 0.02534 0.24639 1.17434 0.81394 0.75206 0.55726 0.93769 0.92696 0.76731 0.21429 0.08964 0.24469 1.17434 0.81394 0.75208 0.55705 0.93723 0.92749 0.76731 0.21061 0.09330 0.24468 1.17436 0.81405 0.75388 0.52373 0.92145 0.94477 0.76299 0.02575 0.13045 0.23592 1.17436 0.81405 0.75384 0.52383 0.92056 0.94557 0.76310 0.01764 0.13879 0.23596 1.17437 0.81409 0.75443 0.51905 0.92022 0.94416 0.76559 0.00836 0.11510 0.23227 1.17436 0.81409 0.75443 0.51894 0.92127 0.94319 0.76563 0.01769 0.10572 0.23228 1.17460 0.81398 0.81001 0.20286 0.91266 0.71700 0.82890 0.12081 0.18129 0.07086 0.51654 0.22318 0.51693 0.22454 0.51903 0.23189 0.51093 0.21433 0.51083 0.21488 0.52231 0.23203 0.52236 0.23315 0.52043 0.23061 0.52043 0.23064 0.52087 0.24456 0.52086 0.24469 0.52059 0.24432 0.52061 0.24430 0.47770 0.14270</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0960 -0.0468 1.4776</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4814</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-95.4157 -96.5644 -119.5772</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.2697 3.8786 0.1224</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.4367 7.2881 -15.7247 -0.2697 3.8786 0.1224</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">27.7030 0.9560 -5.0842 -10.8818 -2.3302 51.7977 -11.4561 0.3200 -1.0073 -0.4715</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2969.2066 -2762.2552 -309.2751 -17.9645 211.8730 4.0751 2.6127 -0.8047 0.1120 -1065.9790 -779.0609 -634.5131 -2.9074 -28.4084 0.5751</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="4.790483"
                                 y3="-0.125842"
                                 z3="1.369665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.551157"
                                 y3="-0.090621"
                                 z3="-0.939245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.17701"
                                 y3="-0.012896"
                                 z3="-0.413004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.482744"
                                 y3="1.244951"
                                 z3="-0.226727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.553118"
                                 y3="-1.231593"
                                 z3="-0.229916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.659706"
                                 y3="-0.05295"
                                 z3="-0.761591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.900412"
                                 y3="1.278686"
                                 z3="0.128128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.970806"
                                 y3="-1.184519"
                                 z3="0.124147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.607795"
                                 y3="0.0660"
                                 z3="0.288901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.541345"
                                 y3="-0.065383"
                                 z3="0.512357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.196568"
                                 y3="2.513758"
                                 z3="-0.362106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.052357"
                                 y3="-2.536966"
                                 z3="-0.367882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.557021"
                                 y3="2.548454"
                                 z3="0.314367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.699418"
                                 y3="-2.415103"
                                 z3="0.305799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.467902"
                                 y3="3.721343"
                                 z3="-0.170188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.680638"
                                 y3="-3.704901"
                                 z3="-0.17991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.863683"
                                 y3="3.743808"
                                 z3="0.170924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.075911"
                                 y3="-3.647884"
                                 z3="0.159464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.0227"
                                 y3="-0.094242"
                                 z3="0.194778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.945935"
                                 y3="0.809422"
                                 z3="-1.385641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.902476"
                                 y3="-0.937485"
                                 z3="-1.372716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.671826"
                                 y3="0.09574"
                                 z3="0.555772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.339446"
                                 y3="0.822271"
                                 z3="1.14203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.305687"
                                 y3="-0.938171"
                                 z3="1.15067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.25869"
                                 y3="2.533038"
                                 z3="-0.6247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.112054"
                                 y3="-2.616064"
                                 z3="-0.628871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.622088"
                                 y3="2.549607"
                                 z3="0.575807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.763119"
                                 y3="-2.356124"
                                 z3="0.56612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.07412"
                                 y3="4.667037"
                                 z3="-0.281092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.193689"
                                 y3="-4.679871"
                                 z3="-0.292902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.371242"
                                 y3="4.70352"
                                 z3="0.316059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.638098"
                                 y3="-4.5772"
                                 z3="0.300924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.756676"
                                 y3="-0.142118"
                                 z3="1.128076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 14 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.1806999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14O2/c18-17(19)10-9-16-14-7-3-1-5-12(14)11-13-6-2-4-8-15(13)16/h1-8,11,18H,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,15,16,13,14,11,12,6,10,9,7,8,4,5,3,19,1,2/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:33OO1C3C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7s8;s6;s4;s5;s7;s8;s11;s12;s13s15;s14s16;s1s2s10;s6;s6;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.321548 0.000000 4.947202 4.406374 0.000000 5.677541 5.256576 1.432534 0.000000 5.686424 5.278123 1.432421 2.477546 0.000000 3.788051 2.897148 1.523649 2.561390 2.562903 0.000000 6.948539 6.681095 2.505332 1.461794 2.871393 3.903754 0.000000 6.956087 6.698015 2.504864 2.870499 1.461990 3.904561 2.464215 0.000000 7.479264 7.265223 2.872984 2.484279 2.484878 4.396505 1.413099 1.413046 0.000000 2.407749 2.479340 2.539514 3.377623 3.389206 1.549317 4.656540 4.665049 5.155661 0.000000 5.574099 5.106694 2.527243 1.445567 3.821932 2.981334 2.482551 4.314071 3.778861 3.593694 0.000000 5.593070 5.152695 2.527549 3.822193 1.445556 2.984781 4.314920 2.482819 3.779313 3.616436 5.052787 0.000000 7.889952 7.685210 3.816347 2.508890 4.312845 5.070087 1.441572 3.783507 2.483104 5.732773 2.835679 5.756372 0.000000 7.903869 7.715192 3.815903 4.311986 2.508842 5.071593 3.783392 1.441600 2.482852 5.747125 5.755563 2.835659 4.965607 0.000000 6.694968 6.349289 3.797290 2.477081 4.954029 4.372844 2.847393 5.139342 4.260450 4.884745 1.391623 6.283008 2.444356 6.546922 0.000000 6.718930 6.404005 3.797472 4.954027 2.477098 4.376335 5.139930 2.847684 4.260682 4.909837 6.282866 1.391648 6.547486 2.444374 7.429296 0.000000 7.790321 7.555494 4.314884 2.882604 5.160704 5.263005 2.465767 4.929713 3.754184 5.833591 2.458003 6.588600 1.389304 6.216818 1.437034 7.550228 0.000000 7.811321 7.601270 4.314685 5.160151 2.882529 5.265618 4.929794 2.465858 3.754009 5.854733 6.588022 2.457998 6.216917 1.389216 7.549825 1.437085 7.394747 0.000000 1.403870 1.251114 3.894272 4.719124 4.734136 2.549527 6.080513 6.092274 6.633100 1.515289 4.663805 4.695436 7.091606 7.112355 5.904016 5.941266 7.027141 7.058518 0.000000 4.069139 2.792226 2.179753 2.726032 3.427347 1.102293 4.160059 4.647162 4.908485 2.173061 2.648145 3.977409 5.117702 5.902358 3.972810 5.360203 5.054375 6.199207 2.761755 0.000000 4.064481 2.814354 2.180171 3.430101 2.724414 1.102186 4.650366 4.159800 4.910244 2.173066 3.980268 2.644045 5.906364 5.116463 5.363715 3.969112 6.203328 5.051871 2.768294 1.747495 0.000000 8.504246 8.359859 3.970374 3.478970 3.479290 5.493887 2.172591 2.172288 1.097391 6.215412 4.653363 4.653366 2.704972 2.704144 4.892560 4.892167 4.089730 4.088853 7.705332 5.986457 5.988277 0.000000 2.637863 3.171236 2.791373 3.164950 3.803619 2.202687 4.383230 4.862259 5.076906 1.106879 3.116966 4.335330 5.257387 6.047315 4.243552 5.600332 5.210059 6.359489 2.137903 2.558151 3.100263 6.083333 0.000000 2.623366 3.182487 2.798656 3.799815 3.188241 2.204007 4.863262 4.404864 5.088547 1.106678 4.318876 3.152720 6.041679 5.286417 5.581087 4.282916 6.345429 5.246278 2.138710 3.101028 2.555398 6.095370 1.760787 0.000000 4.849814 4.221713 2.774279 2.202304 4.196540 2.620474 3.481389 4.981028 4.676607 3.112860 1.094271 5.217867 3.929597 6.404416 2.144707 6.547572 3.442120 7.066701 3.900500 2.005540 3.608118 5.625293 2.686278 4.037008 0.000000 4.870954 4.278040 2.774417 4.196730 2.201982 2.624327 4.981674 3.481433 4.676863 3.138670 5.217697 1.094226 6.405003 3.929543 6.547471 2.144965 7.067012 3.442273 3.938254 3.605830 1.998925 5.625190 4.057675 2.721553 5.151191 0.000000 8.863385 8.721703 4.687996 3.493088 4.936116 6.038152 2.186281 4.107850 2.698038 6.695529 3.932315 6.345496 1.096686 5.056933 3.446499 6.952849 2.163801 6.401007 8.098019 6.154543 6.817430 2.454453 6.232510 6.901708 5.026279 7.109677 0.000000 8.876033 8.747903 4.687645 4.935302 3.493186 6.039409 4.107720 2.186410 2.697834 6.707955 6.344800 3.932292 5.056970 1.096679 6.952425 3.446368 6.401032 2.163488 8.116218 6.813468 6.153908 2.453585 6.904721 6.259608 7.109185 5.026220 4.907768 0.000000 6.923927 6.565998 4.682922 3.467525 5.932106 5.002324 3.942989 6.211816 5.356035 5.395606 2.158278 7.204559 3.430141 7.628477 1.095640 8.406500 2.193570 8.599688 6.203831 4.427744 5.995431 5.969021 4.683930 6.200660 2.464797 7.364905 4.345082 8.047793 0.000000 6.953077 6.632687 4.683214 5.932238 3.467531 5.006310 6.212453 3.943292 5.356276 5.424237 7.204539 2.158286 7.629075 3.430203 8.406583 1.095652 8.600138 2.193717 6.248501 5.992028 4.423274 5.968596 6.224899 4.725579 7.365157 2.465185 8.048225 4.344945 9.350751 0.000000 8.701904 8.513471 5.410148 3.977781 6.231311 6.327234 3.462151 5.904760 4.643629 6.849415 3.442182 7.665915 2.163060 7.126192 2.196318 8.591023 1.095321 8.358091 7.994732 6.057871 7.275821 4.793811 6.159294 7.375562 4.332716 8.161039 2.504281 7.199891 2.517482 9.651974 0.000000 8.725859 8.564624 5.409935 6.230683 3.977690 6.330000 5.904696 3.462197 4.643314 6.872250 7.665287 3.442151 7.126128 2.162971 8.590547 2.196305 8.357977 1.095305 8.029596 7.271420 6.055197 4.792693 7.391731 6.197226 8.160711 4.332922 7.199665 2.503833 9.651465 2.517599 9.284568 0.000000 0.996072 2.393689 5.790018 6.533745 6.545579 4.512644 7.851725 7.861835 8.409038 3.274653 6.339489 6.364939 8.776039 8.794779 7.440242 7.472835 8.607348 8.635857 1.969774 4.663256 4.662771 9.448850 3.550733 3.541686 5.519109 5.547953 9.773004 9.790001 7.576620 7.616904 9.497507 9.530287 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4122852 0.3104557 0.1870783</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= 213 213 213 213 213 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 10153 NPrTT= 52444 LenC2= 9115 LenP2D= 30038.</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= 218 RedAO= T EigKep= 2.08D-04 NBF= 218</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</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= 212 212 212 212 212 MxSgAt= 33 MxSgA2= 33.</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">-805.283290774267</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.394733802578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111443028311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.487891437065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093157634487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.851118402276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.636773034789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.552632998682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.701514596406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.606477170860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053844172179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.611497886678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005020715818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.611962923874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000465037196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.611983205328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020281454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.611996676601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013471274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.611772926334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000223750267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.611772618425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000307909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.611773378725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000760300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.611773529248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000150523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.611773618933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.611773622412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.611773622816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.611773622867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.611773622907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</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">-805.611773623</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">8.028974821590e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.497297973022e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.578424171798e+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=290339680.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      163804 IEndB=      163804 NGot=   939524096 MDV=   654436037</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   654436037 LenY=   654388072</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=  23871 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">-3.77615192e-02 -1.84037259e-02 5.81321862e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005846499 -0.000428359 0.031151491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020645638 0.001791693 -0.040968660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020535529 -0.000938080 -0.005600477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018859685 -0.012441853 -0.004556893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019417613 0.011219907 -0.004511881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003266820 0.000332306 -0.015876923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022570704 -0.012149660 0.005076526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021870123 0.013616355 0.005075488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007168269 0.000151476 0.001574893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003077446 0.000967720 0.000450317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007575361 0.034675620 0.001033824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005683014 -0.035085058 0.000933175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009082979 0.027287726 0.002216089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010643582 -0.026621643 0.002203180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027578754 -0.005169568 -0.006065441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027841767 0.003528354 -0.006053633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031881394 -0.002373459 0.006941624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031714489 0.004137269 0.006976437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029418938 -0.002559172 0.007076782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001437836 0.008040135 0.002219063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000766346 -0.008112053 0.002088520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004514094 0.000107144 0.001075233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002705894 0.002780206 0.007122260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002094057 -0.002809331 0.007106024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005397235 -0.005764683 -0.002236830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005621566 0.005475311 -0.002175219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005464695 -0.002373571 0.001233432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005320261 0.002658992 0.001240490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003806502 0.005054287 -0.000927084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003496227 -0.005237069 -0.000921987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003621297 0.005390153 0.000802583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003919383 -0.005192564 0.000797947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011136321 0.000041468 -0.004500350</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.040968660</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012724156</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">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">-805.631689932892</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.631805917404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000115984512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.631805932419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.631739473545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000066458874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.631734716602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004756942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.631740339845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005623242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.631740366852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.631740448981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.631740452719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.631740452782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.631740452794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.631740452842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</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">-805.631740453</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.015743074553e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.450327555507e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.555695655631e+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=290339680.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      163804 IEndB=      163804 NGot=   939524096 MDV=   654436037</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   654436037 LenY=   654388072</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=  23871 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">
                  <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="218">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="218">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="218">-18.814483 -18.772765 -10.043310 -9.924092 -9.921397 -9.921048 -9.920936 -9.919682 -9.919674 -9.910715 -9.910711 -9.910008 -9.909981 -9.909440 -9.909403 -9.909010 -9.908994 -9.908893 -9.907009 -1.020890 -0.940927 -0.806104 -0.774778 -0.747012 -0.727421 -0.704208 -0.684099 -0.672636 -0.647741 -0.614311 -0.584626 -0.561036 -0.547543 -0.536213 -0.517378 -0.487689 -0.477772 -0.459643 -0.443625 -0.435446 -0.418406 -0.417184 -0.416003 -0.403922 -0.391147 -0.387621 -0.369031 -0.366752 -0.366430 -0.357400 -0.349131 -0.343029 -0.337868 -0.334179 -0.326394 -0.313424 -0.308266 -0.293781 -0.284409 -0.280843 -0.273590 -0.264032 -0.238568 -0.233247 -0.223252 -0.177906 -0.094430 -0.056762 -0.046494 -0.035002 -0.004996 0.015731 0.036308 0.077677 0.093251 0.095505 0.106733 0.108489 0.110102 0.114381 0.129813 0.131602 0.132372 0.135085 0.141507 0.147146 0.154839 0.162724 0.163522 0.170673 0.195773 0.200038 0.208369 0.223036 0.224208 0.227431 0.228998 0.242395 0.244603 0.247193 0.261815 0.264115 0.267353 0.282001 0.283854 0.292196 0.299820 0.304062 0.309769 0.314301 0.329659 0.334308 0.345911 0.347126 0.352385 0.359281 0.366418 0.366957 0.372039 0.373855 0.376984 0.389148 0.389422 0.396099 0.398703 0.404393 0.406716 0.408036 0.412312 0.418716 0.431129 0.440782 0.447033 0.457154 0.482869 0.485116 0.489826 0.494715 0.499430 0.513745 0.539815 0.544076 0.547681 0.555544 0.558668 0.573958 0.577381 0.596811 0.611762 0.621980 0.629671 0.633359 0.648401 0.662314 0.668001 0.688266 0.698317 0.703204 0.757511 0.761727 0.798669 0.818420 0.829921 0.832524 0.843319 0.877470 0.889760 0.894696 0.917698 0.937198 0.951045 0.962996 0.975955 0.986385 1.000006 1.001388 1.010842 1.027555 1.050658 1.075027 1.090844 1.132834 1.138573 1.162865 1.182992 1.195236 1.213592 1.228062 1.253066 1.283213 1.284078 1.327011 1.360478 1.397902 1.458831 1.465720 1.498467 1.566572 1.670054 22.271797 22.392188 22.445712 22.504964 22.563342 22.568228 22.610085 22.621408 22.638361 22.665347 22.673888 22.695237 22.723403 22.761287 22.775128 22.791561 22.821919 41.448827 41.517074</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Sep  6 12:34:13 2017</scalar>
               </property>
               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.390923 -0.219268 0.229447 0.191583 0.192194 -0.631768 0.489217 0.490004 -0.809992 -0.519329 -0.393142 -0.392280 -0.478179 -0.478024 -0.287351 -0.287693 -0.247638 -0.247606 0.167017 0.260276 0.258531 0.249077 0.274741 0.274285 0.245661 0.244489 0.248952 0.248927 0.234572 0.234444 0.235089 0.235091 0.379595</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property dictRef="cc:popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="218">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="218">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="218">1.13238 0.85936 0.95543 0.88954 1.01979 1.26649 1.15549 0.22889 0.51635 0.38881 1.13255 0.85916 0.97799 0.85425 1.26563 1.01285 1.09516 0.39775 0.37434 0.26201 1.17436 0.81377 0.74752 0.44726 0.89030 0.91451 0.77401 -0.12150 -0.05442 0.19258 1.17434 0.81374 0.74865 0.50801 0.89998 0.92088 0.78425 -0.18942 -0.05468 0.19604 1.17434 0.81374 0.74873 0.50777 0.90018 0.92071 0.78403 -0.19036 -0.05442 0.19626 1.17421 0.81416 0.71559 0.71633 0.86018 0.95313 0.87669 0.08823 0.29218 0.11675 1.17434 0.81376 0.75239 0.44922 0.90380 0.93017 0.77620 -0.35879 -0.07233 0.16971 1.17434 0.81376 0.75240 0.44918 0.90325 0.93064 0.77617 -0.35894 -0.07250 0.16994 1.17433 0.81385 0.74587 0.62950 0.92580 0.92364 0.77531 0.21665 0.34345 0.25529 1.17424 0.81414 0.72680 0.64823 0.83643 0.94380 0.90694 0.07381 0.24795 0.12848 1.17436 0.81397 0.75127 0.55421 0.93068 0.91516 0.77053 0.19012 0.03530 0.25062 1.17436 0.81397 0.75128 0.55403 0.93164 0.91421 0.77039 0.18866 0.03750 0.25059 1.17438 0.81397 0.75256 0.56392 0.92862 0.91767 0.76597 0.19764 0.09672 0.24708 1.17438 0.81397 0.75257 0.56379 0.92726 0.91911 0.76591 0.19457 0.09954 0.24722 1.17441 0.81410 0.75347 0.54064 0.90412 0.93968 0.76070 0.02388 0.12060 0.23477 1.17441 0.81410 0.75349 0.54040 0.90325 0.94053 0.76065 0.01586 0.12813 0.23498 1.17440 0.81413 0.75342 0.53842 0.90330 0.94061 0.76297 0.01807 0.10706 0.23408 1.17440 0.81413 0.75342 0.53835 0.90423 0.93981 0.76285 0.02693 0.09819 0.23418 1.17472 0.81395 0.81166 0.24245 0.90556 0.69969 0.80482 0.11778 0.18880 0.05822 0.51391 0.23772 0.51423 0.23848 0.51550 0.23908 0.50540 0.21721 0.50547 0.21755 0.51838 0.24657 0.51841 0.24749 0.51634 0.23888 0.51635 0.23893 0.51611 0.25623 0.51610 0.25629 0.51594 0.25390 0.51595 0.25391 0.47301 0.15013</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.412526 -0.231685 0.221604 0.198211 0.199026 -0.607443 0.461527 0.461773 -0.803691 -0.500831 -0.386222 -0.386634 -0.458522 -0.458328 -0.266375 -0.265772 -0.246462 -0.246503 0.182338 0.248364 0.247285 0.245417 0.277394 0.276985 0.235046 0.234093 0.244775 0.244717 0.227661 0.227610 0.230164 0.230142 0.376862</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.38478879e-01 7.33228552e-04 5.64555790e-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">-0.6062 0.0019 1.4350</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5577</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-98.2669 -96.1903 -120.2384</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0132 3.2378 0.0490</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.6316 8.7082 -15.3398 -0.0132 3.2378 0.0490</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">1.7804 1.7091 -4.6127 -13.9636 -0.9260 56.9231 -11.0163 0.5674 -0.0777 -1.0729</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3221.4041 -2823.1160 -331.9879 -10.0575 237.6352 6.4683 1.6601 -0.1671 -2.4494 -1103.6379 -803.3152 -657.2525 -6.3635 -34.0152 0.9282</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">-805.6317405</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.695E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.089E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.9304512,6.4743328,-11.404784,-0.0098167,2.40723,0.0364607</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H14O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2384789 0.0007332 0.5645558</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="4.79048337"
                        y3="-0.12584183"
                        z3="1.3696653">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000096447 -0.000011579 0.000168639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000079732 -0.000013490 0.000223488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000177545 0.000007242 -0.000104366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000113279 0.000209298 0.000061130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000130144 -0.000212044 0.000059566</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000090511 -0.000001626 0.000336037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000131996 0.000098341 -0.000035907</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000121065 -0.000105720 -0.000029746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000098400 0.000000557 0.000030540</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000114479 -0.000010014 0.000090754</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000106751 -0.000297134 -0.000058928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000120470 0.000275573 -0.000044202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000135420 -0.000187919 -0.000013672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000126139 0.000192862 -0.000003080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000132145 0.000090900 0.000024195</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000140943 -0.000082308 0.000038999</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000132177 0.000080055 -0.000035632</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000128131 -0.000084426 -0.000022925</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000092044 0.000030464 -0.000475261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000029992 0.000069999 -0.000103080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000042925 -0.000050039 -0.000104089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000007241 0.000001575 -0.000008677</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001808 0.000009841 -0.000039394</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000015036 -0.000001016 -0.000028277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000006581 0.000073925 0.000009674</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000012129 -0.000086234 0.000025184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000009442 0.000063443 0.000000086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000004869 -0.000061010 0.000008307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000027041 0.000014455 -0.000018009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000025337 -0.000017771 -0.000000303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000031914 0.000014990 -0.000002323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000033465 -0.000012072 0.000013415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000004511 0.000000883 0.000037859</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.55115652"
                        y3="-0.09062061"
                        z3="-0.93924516"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.17700974"
                        y3="-0.01289611"
                        z3="-0.41300402"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.48274407"
                        y3="1.24495103"
                        z3="-0.22672663"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.55311798"
                        y3="-1.23159328"
                        z3="-0.22991597"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.6597064"
                        y3="-0.05294997"
                        z3="-0.76159051"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.90041209"
                        y3="1.27868623"
                        z3="0.12812812"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.9708055"
                        y3="-1.18451942"
                        z3="0.12414678"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.60779545"
                        y3="0.06599962"
                        z3="0.28890099"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.54134533"
                        y3="-0.06538344"
                        z3="0.51235704"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.19656823"
                        y3="2.51375842"
                        z3="-0.36210579"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.05235694"
                        y3="-2.53696646"
                        z3="-0.36788156"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.5570211"
                        y3="2.54845404"
                        z3="0.3143669"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.69941779"
                        y3="-2.41510337"
                        z3="0.30579944"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.46790243"
                        y3="3.72134259"
                        z3="-0.17018805"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.68063783"
                        y3="-3.70490087"
                        z3="-0.17990974"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.86368291"
                        y3="3.74380785"
                        z3="0.17092405"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.07591134"
                        y3="-3.64788368"
                        z3="0.15946359"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.02270041"
                        y3="-0.09424198"
                        z3="0.19477788"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.94593452"
                        y3="0.80942175"
                        z3="-1.38564112"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.9024758"
                        y3="-0.93748504"
                        z3="-1.3727162"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.67182607"
                        y3="0.09573955"
                        z3="0.55577233"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.33944583"
                        y3="0.8222711"
                        z3="1.14202979"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.30568691"
                        y3="-0.93817101"
                        z3="1.15067009"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.25868963"
                        y3="2.53303755"
                        z3="-0.62469969"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.11205411"
                        y3="-2.61606416"
                        z3="-0.62887072"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.62208782"
                        y3="2.549607"
                        z3="0.57580664"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.76311907"
                        y3="-2.3561243"
                        z3="0.56612034"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.07412013"
                        y3="4.66703714"
                        z3="-0.28109172"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.19368883"
                        y3="-4.67987055"
                        z3="-0.29290247"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.37124221"
                        y3="4.70352023"
                        z3="0.31605941"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.6380978"
                        y3="-4.5771998"
                        z3="0.30092441"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.75667644"
                        y3="-0.14211822"
                        z3="1.12807626"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.1806999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H14O2/c18-17(19)10-9-16-14-7-3-1-5-12(14)11-13-6-2-4-8-15(13)16/h1-8,11,18H,9-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,15,16,13,14,11,12,6,10,9,7,8,4,5,3,19,1,2/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:33OO1C3C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7s8;s6;s4;s5;s7;s8;s11;s12;s13s15;s14s16;s1s2s10;s6;s6;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;/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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000170457</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-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">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H14O2)]</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="4.79048"
                        y3="-0.12584"
                        z3="1.36967"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.55116"
                        y3="-0.09062"
                        z3="-0.93925"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.17701"
                        y3="-0.0129"
                        z3="-0.4130"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.48274"
                        y3="1.24495"
                        z3="-0.22673"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.55312"
                        y3="-1.23159"
                        z3="-0.22992"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.65971"
                        y3="-0.05295"
                        z3="-0.76159"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.90041"
                        y3="1.27869"
                        z3="0.12813"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.97081"
                        y3="-1.18452"
                        z3="0.12415"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.6078"
                        y3="0.0660"
                        z3="0.2889"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.54135"
                        y3="-0.06538"
                        z3="0.51236"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.19657"
                        y3="2.51376"
                        z3="-0.36211"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.05236"
                        y3="-2.53697"
                        z3="-0.36788"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.55702"
                        y3="2.54845"
                        z3="0.31437"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.69942"
                        y3="-2.4151"
                        z3="0.3058"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.4679"
                        y3="3.72134"
                        z3="-0.17019"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.68064"
                        y3="-3.7049"
                        z3="-0.17991"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.86368"
                        y3="3.74381"
                        z3="0.17092"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.07591"
                        y3="-3.64788"
                        z3="0.15946"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.0227"
                        y3="-0.09424"
                        z3="0.19478"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.94594"
                        y3="0.80942"
                        z3="-1.38564"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.90248"
                        y3="-0.93749"
                        z3="-1.37272"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.67183"
                        y3="0.09574"
                        z3="0.55577"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.33945"
                        y3="0.82227"
                        z3="1.14203"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.30569"
                        y3="-0.93817"
                        z3="1.15067"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.25869"
                        y3="2.53304"
                        z3="-0.6247"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.11205"
                        y3="-2.61606"
                        z3="-0.62887"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.62209"
                        y3="2.54961"
                        z3="0.57581"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.76312"
                        y3="-2.35612"
                        z3="0.56612"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.07412"
                        y3="4.66704"
                        z3="-0.28109"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.19369"
                        y3="-4.67987"
                        z3="-0.2929"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.37124"
                        y3="4.70352"
                        z3="0.31606"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.6381"
                        y3="-4.5772"
                        z3="0.30092"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.75668"
                        y3="-0.14212"
                        z3="1.12808"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
               </bondArray>
               <formula concise="C 17 H 14 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.1806999999999</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/C17H14O2/c18-17(19)10-9-16-14-7-3-1-5-12(14)11-13-6-2-4-8-15(13)16/h1-8,11,18H,9-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,15,16,13,14,11,12,6,10,9,7,8,4,5,3,19,1,2/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:33OO1C3C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7s8;s6;s4;s5;s7;s8;s11;s12;s13s15;s14s16;s1s2s10;s6;s6;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;/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-26445.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=000170457-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000170457</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000475 0.000109 0.017708 0.004341</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.116492e-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">1287.4258594943</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">218</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">512</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">218</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">66</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">66</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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="4.790483"
                                 y3="-0.125842"
                                 z3="1.369665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.551157"
                                 y3="-0.090621"
                                 z3="-0.939245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.17701"
                                 y3="-0.012896"
                                 z3="-0.413004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.482744"
                                 y3="1.244951"
                                 z3="-0.226727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.553118"
                                 y3="-1.231593"
                                 z3="-0.229916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.659706"
                                 y3="-0.05295"
                                 z3="-0.761591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.900412"
                                 y3="1.278686"
                                 z3="0.128128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.970806"
                                 y3="-1.184519"
                                 z3="0.124147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.607795"
                                 y3="0.0660"
                                 z3="0.288901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.541345"
                                 y3="-0.065383"
                                 z3="0.512357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.196568"
                                 y3="2.513758"
                                 z3="-0.362106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.052357"
                                 y3="-2.536966"
                                 z3="-0.367882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.557021"
                                 y3="2.548454"
                                 z3="0.314367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.699418"
                                 y3="-2.415103"
                                 z3="0.305799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.467902"
                                 y3="3.721343"
                                 z3="-0.170188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.680638"
                                 y3="-3.704901"
                                 z3="-0.17991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.863683"
                                 y3="3.743808"
                                 z3="0.170924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.075911"
                                 y3="-3.647884"
                                 z3="0.159464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.0227"
                                 y3="-0.094242"
                                 z3="0.194778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.945935"
                                 y3="0.809422"
                                 z3="-1.385641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.902476"
                                 y3="-0.937485"
                                 z3="-1.372716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.671826"
                                 y3="0.09574"
                                 z3="0.555772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.339446"
                                 y3="0.822271"
                                 z3="1.14203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.305687"
                                 y3="-0.938171"
                                 z3="1.15067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.25869"
                                 y3="2.533038"
                                 z3="-0.6247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.112054"
                                 y3="-2.616064"
                                 z3="-0.628871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.622088"
                                 y3="2.549607"
                                 z3="0.575807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.763119"
                                 y3="-2.356124"
                                 z3="0.56612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.07412"
                                 y3="4.667037"
                                 z3="-0.281092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.193689"
                                 y3="-4.679871"
                                 z3="-0.292902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.371242"
                                 y3="4.70352"
                                 z3="0.316059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.638098"
                                 y3="-4.5772"
                                 z3="0.300924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.756676"
                                 y3="-0.142118"
                                 z3="1.128076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 14 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.1806999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14O2/c18-17(19)10-9-16-14-7-3-1-5-12(14)11-13-6-2-4-8-15(13)16/h1-8,11,18H,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,15,16,13,14,11,12,6,10,9,7,8,4,5,3,19,1,2/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:33OO1C3C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7s8;s6;s4;s5;s7;s8;s11;s12;s13s15;s14s16;s1s2s10;s6;s6;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.321548 0.000000 4.947201 4.406374 0.000000 5.677540 5.256576 1.432534 0.000000 5.686424 5.278124 1.432421 2.477546 0.000000 3.788051 2.897148 1.523648 2.561390 2.562902 0.000000 6.948539 6.681095 2.505332 1.461794 2.871393 3.903754 0.000000 6.956087 6.698016 2.504864 2.870499 1.461990 3.904561 2.464214 0.000000 7.479263 7.265223 2.872983 2.484278 2.484878 4.396504 1.413098 1.413045 0.000000 2.407749 2.479341 2.539513 3.377623 3.389206 1.549318 4.656539 4.665049 5.155661 0.000000 5.574098 5.106694 2.527242 1.445567 3.821931 2.981334 2.482551 4.314071 3.778860 3.593694 0.000000 5.593070 5.152695 2.527549 3.822192 1.445556 2.984780 4.314920 2.482820 3.779313 3.616435 5.052786 0.000000 7.889951 7.685210 3.816347 2.508890 4.312844 5.070086 1.441572 3.783506 2.483104 5.732772 2.835678 5.756372 0.000000 7.903869 7.715192 3.815903 4.311986 2.508842 5.071592 3.783392 1.441600 2.482852 5.747125 5.755563 2.835659 4.965607 0.000000 6.694968 6.349289 3.797290 2.477082 4.954029 4.372844 2.847394 5.139342 4.260450 4.884745 1.391623 6.283008 2.444357 6.546923 0.000000 6.718929 6.404006 3.797472 4.954028 2.477098 4.376335 5.139930 2.847685 4.260682 4.909837 6.282866 1.391649 6.547486 2.444374 7.429297 0.000000 7.790321 7.555494 4.314884 2.882604 5.160704 5.263005 2.465767 4.929713 3.754183 5.833591 2.458003 6.588599 1.389304 6.216818 1.437034 7.550228 0.000000 7.811321 7.601270 4.314685 5.160151 2.882530 5.265617 4.929794 2.465859 3.754010 5.854733 6.588022 2.457999 6.216918 1.389217 7.549826 1.437085 7.394747 0.000000 1.403869 1.251115 3.894271 4.719124 4.734136 2.549527 6.080512 6.092274 6.633099 1.515289 4.663804 4.695435 7.091606 7.112355 5.904015 5.941266 7.027140 7.058518 0.000000 4.069138 2.792226 2.179753 2.726032 3.427347 1.102293 4.160059 4.647163 4.908485 2.173061 2.648145 3.977409 5.117702 5.902358 3.972810 5.360204 5.054375 6.199207 2.761754 0.000000 4.064481 2.814354 2.180171 3.430101 2.724414 1.102186 4.650366 4.159800 4.910244 2.173066 3.980268 2.644044 5.906364 5.116463 5.363715 3.969113 6.203328 5.051871 2.768293 1.747495 0.000000 8.504246 8.359860 3.970374 3.478970 3.479290 5.493886 2.172590 2.172287 1.097391 6.215411 4.653363 4.653366 2.704972 2.704144 4.892560 4.892168 4.089730 4.088854 7.705332 5.986457 5.988277 0.000000 2.637862 3.171237 2.791373 3.164950 3.803619 2.202687 4.383230 4.862259 5.076905 1.106879 3.116966 4.335330 5.257387 6.047315 4.243552 5.600332 5.210059 6.359489 2.137902 2.558151 3.100263 6.083333 0.000000 2.623366 3.182487 2.798656 3.799815 3.188241 2.204008 4.863262 4.404864 5.088547 1.106678 4.318876 3.152720 6.041679 5.286418 5.581087 4.282917 6.345430 5.246278 2.138710 3.101028 2.555398 6.095370 1.760787 0.000000 4.849814 4.221713 2.774280 2.202304 4.196540 2.620475 3.481390 4.981029 4.676607 3.112859 1.094272 5.217867 3.929597 6.404416 2.144707 6.547573 3.442121 7.066702 3.900499 2.005540 3.608118 5.625293 2.686278 4.037008 0.000000 4.870954 4.278040 2.774417 4.196729 2.201982 2.624327 4.981674 3.481434 4.676863 3.138670 5.217696 1.094226 6.405002 3.929544 6.547471 2.144965 7.067012 3.442273 3.938254 3.605830 1.998925 5.625190 4.057675 2.721553 5.151191 0.000000 8.863385 8.721704 4.687997 3.493089 4.936116 6.038152 2.186281 4.107849 2.698038 6.695529 3.932315 6.345496 1.096686 5.056933 3.446500 6.952849 2.163801 6.401008 8.098019 6.154543 6.817431 2.454453 6.232510 6.901708 5.026279 7.109677 0.000000 8.876032 8.747903 4.687645 4.935302 3.493186 6.039409 4.107719 2.186409 2.697834 6.707954 6.344799 3.932292 5.056969 1.096679 6.952425 3.446368 6.401032 2.163489 8.116217 6.813468 6.153908 2.453585 6.904721 6.259608 7.109186 5.026220 4.907767 0.000000 6.923927 6.565998 4.682922 3.467524 5.932106 5.002323 3.942989 6.211815 5.356034 5.395606 2.158279 7.204559 3.430141 7.628477 1.095639 8.406500 2.193570 8.599688 6.203831 4.427744 5.995431 5.969021 4.683930 6.200660 2.464797 7.364904 4.345082 8.047792 0.000000 6.953077 6.632687 4.683214 5.932238 3.467532 5.006310 6.212453 3.943293 5.356276 5.424238 7.204539 2.158287 7.629076 3.430203 8.406584 1.095652 8.600139 2.193716 6.248501 5.992029 4.423275 5.968597 6.224899 4.725579 7.365158 2.465185 8.048225 4.344945 9.350751 0.000000 8.701904 8.513471 5.410148 3.977781 6.231310 6.327233 3.462151 5.904759 4.643629 6.849415 3.442182 7.665914 2.163059 7.126191 2.196318 8.591023 1.095321 8.358091 7.994731 6.057871 7.275821 4.793810 6.159294 7.375562 4.332716 8.161039 2.504282 7.199891 2.517482 9.651974 0.000000 8.725859 8.564625 5.409935 6.230683 3.977690 6.330000 5.904696 3.462198 4.643314 6.872250 7.665287 3.442151 7.126128 2.162972 8.590548 2.196305 8.357978 1.095305 8.029596 7.271421 6.055197 4.792693 7.391731 6.197226 8.160712 4.332922 7.199665 2.503833 9.651466 2.517599 9.284568 0.000000 0.996072 2.393688 5.790017 6.533744 6.545579 4.512644 7.851724 7.861835 8.409037 3.274653 6.339489 6.364939 8.776039 8.794778 7.440241 7.472835 8.607348 8.635857 1.969774 4.663255 4.662770 9.448850 3.550733 3.541685 5.519109 5.547953 9.773004 9.790001 7.576620 7.616904 9.497507 9.530287 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H14O2</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="4.641978"
                                 y3="-0.070216"
                                 z3="1.353694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.400028"
                                 y3="-0.040784"
                                 z3="-0.955023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.025833"
                                 y3="-0.007368"
                                 z3="-0.424521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.646662"
                                 y3="1.243883"
                                 z3="-0.239381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.691519"
                                 y3="-1.233257"
                                 z3="-0.238962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.508519"
                                 y3="-0.032647"
                                 z3="-0.774532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.064252"
                                 y3="1.263522"
                                 z3="0.116843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.109268"
                                 y3="-1.200281"
                                 z3="0.116451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.758945"
                                 y3="0.043846"
                                 z3="0.280055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.391493"
                                 y3="-0.034163"
                                 z3="0.49855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.019407"
                                 y3="2.519424"
                                 z3="-0.377252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.072763"
                                 y3="-2.53252"
                                 z3="-0.375668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.733725"
                                 y3="2.526725"
                                 z3="0.301924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.824983"
                                 y3="-2.438043"
                                 z3="0.30059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.65728"
                                 y3="3.720375"
                                 z3="-0.186395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.7935"
                                 y3="-3.707673"
                                 z3="-0.185295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.052882"
                                 y3="3.728951"
                                 z3="0.15608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.188952"
                                 y3="-3.664544"
                                 z3="0.155393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.872754"
                                 y3="-0.048217"
                                 z3="0.179531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.785232"
                                 y3="0.831729"
                                 z3="-1.4001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.759787"
                                 y3="-0.915512"
                                 z3="-1.384635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.822962"
                                 y3="0.063007"
                                 z3="0.547947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.18108"
                                 y3="0.852269"
                                 z3="1.127156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.165469"
                                 y3="-0.908413"
                                 z3="1.138345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.081015"
                                 y3="2.549267"
                                 z3="-0.640935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.987435"
                                 y3="-2.601073"
                                 z3="-0.637603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.79849"
                                 y3="2.517282"
                                 z3="0.564427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.888978"
                                 y3="-2.38965"
                                 z3="0.561889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.12514"
                                 y3="4.671442"
                                 z3="-0.299192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.296643"
                                 y3="-4.677736"
                                 z3="-0.29738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.570159"
                                 y3="4.683591"
                                 z3="0.300351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.741394"
                                 y3="-4.599398"
                                 z3="0.298742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.608049"
                                 y3="-0.076885"
                                 z3="1.111163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 14 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.1806999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14O2/c18-17(19)10-9-16-14-7-3-1-5-12(14)11-13-6-2-4-8-15(13)16/h1-8,11,18H,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,15,16,13,14,11,12,6,10,9,7,8,4,5,3,19,1,2/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:33OO1C3C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7s8;s6;s4;s5;s7;s8;s11;s12;s13s15;s14s16;s1s2s10;s6;s6;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4122852 0.3104557 0.1870783</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= 10153 NPrTT= 52444 LenC2= 9115 LenP2D= 30038.</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= 218 RedAO= T EigKep= 2.08D-04 NBF= 218</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</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= 212 212 212 212 212 MxSgAt= 33 MxSgA2= 33.</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">-805.324329660431</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.425850187179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101520526748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.490534646957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064684459778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.953067441551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.537467205406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.584257761933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.631190320381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.629235400612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044977638679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.631644977608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002409576996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.631793990038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000149012430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.631805653771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011663732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.631810791228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005137457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.631738629713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000072161515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.631738610582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000019131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.631738737390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000126809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.631739127546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000390156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.631739165157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.631739166015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.631739166159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.631739166205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.631739166170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000035</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">-805.631739166</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">8.015743194948e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.450327561766e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.555695643611e+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=290340040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      164164 IEndB=      164164 NGot=   939524096 MDV=   654435677</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   654435677 LenY=   654387712</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=  23871 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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 939523544 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=290185672.</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= 23871 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 1.00D-14 1.00D-09 XBig12= 1.01D+03 2.17D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 1.00D-14 1.00D-09 XBig12= 2.06D+02 3.55D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 1.00D-14 1.00D-09 XBig12= 9.19D-01 1.18D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 1.00D-14 1.00D-09 XBig12= 4.60D-04 2.62D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">74 vectors produced by pass 4 Test12= 1.00D-14 1.00D-09 XBig12= 1.41D-07 3.57D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 1.00D-14 1.00D-09 XBig12= 1.18D-11 3.12D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.00D-14 1.00D-09 XBig12= 3.01D-15 6.90D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 486 with 102 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 204.12 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">215.463 1.730 297.990 -19.558 0.249 98.897</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">442.232 4.088 655.884 -72.536 0.807 187.724</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">PT2576.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Sep  6 12:45:11 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-18.81448 -18.77277 -10.04331 -9.92409 -9.92140 -9.92105 -9.92094 -9.91968 -9.91967 -9.91072 -9.91071 -9.91001 -9.90998 -9.90944 -9.90940 -9.90901 -9.90899 -9.90889 -9.90701 -1.02089 -0.94093 -0.80610 -0.77478 -0.74701 -0.72742 -0.70421 -0.68410 -0.67264 -0.64774 -0.61431 -0.58463 -0.56104 -0.54754 -0.53621 -0.51738 -0.48769 -0.47777 -0.45964 -0.44362 -0.43545 -0.41841 -0.41718 -0.41600 -0.40392 -0.39115 -0.38762 -0.36903 -0.36675 -0.36643 -0.35740 -0.34913 -0.34303 -0.33787 -0.33418 -0.32639 -0.31342 -0.30827 -0.29378 -0.28441 -0.28084 -0.27359 -0.26403 -0.23857 -0.23325 -0.22325 -0.17791</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="152">-0.09443 -0.05676 -0.04649 -0.03500 -0.00500 0.01573 0.03631 0.07768 0.09325 0.09551 0.10673 0.10849 0.11010 0.11438 0.12981 0.13160 0.13237 0.13508 0.14151 0.14715 0.15484 0.16272 0.16352 0.17067 0.19577 0.20004 0.20837 0.22304 0.22421 0.22743 0.22900 0.24239 0.24460 0.24719 0.26181 0.26411 0.26735 0.28200 0.28385 0.29220 0.29982 0.30406 0.30977 0.31430 0.32966 0.33431 0.34591 0.34712 0.35239 0.35928 0.36642 0.36696 0.37204 0.37386 0.37699 0.38915 0.38943 0.39610 0.39870 0.40439 0.40672 0.40804 0.41232 0.41872 0.43113 0.44078 0.44703 0.45715 0.48287 0.48512 0.48983 0.49471 0.49943 0.51375 0.53982 0.54408 0.54768 0.55555 0.55867 0.57396 0.57738 0.59681 0.61176 0.62198 0.62967 0.63336 0.64840 0.66231 0.66800 0.68827 0.69832 0.70320 0.75751 0.76173 0.79867 0.81842 0.82992 0.83252 0.84332 0.87747 0.88976 0.89470 0.91770 0.93720 0.95104 0.96300 0.97595 0.98638 1.00001 1.00139 1.01084 1.02755 1.05066 1.07503 1.09084 1.13283 1.13857 1.16286 1.18299 1.19523 1.21359 1.22806 1.25306 1.28321 1.28408 1.32701 1.36048 1.39790 1.45883 1.46572 1.49847 1.56657 1.67005 22.27180 22.39219 22.44571 22.50496 22.56334 22.56823 22.61008 22.62141 22.63836 22.66535 22.67389 22.69524 22.72340 22.76129 22.77513 22.79156 22.82192 41.44883 41.51707</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.412526 -0.231685 0.221601 0.198232 0.198965 -0.607412 0.461518 0.461771 -0.803684 -0.500836 -0.386216 -0.386620 -0.458519 -0.458329 -0.266374 -0.265766 -0.246459 -0.246504 0.182338 0.248360 0.247279 0.245416 0.277396 0.276984 0.235050 0.234092 0.244774 0.244717 0.227662 0.227608 0.230163 0.230141 0.376863</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O 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="19">-0.035663 -0.231685 0.221601 0.198232 0.198965 -0.111773 0.461518 0.461771 -0.558268 0.053544 -0.151166 -0.152528 -0.213745 -0.213612 -0.038713 -0.038158 -0.016296 -0.016363 0.182338</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.37936366e-01 -9.07479848e-04 5.64795653e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.15463018e+02 1.72969529e+00 2.97989926e+02 -1.95576108e+01 2.48729439e-01 9.88972832e+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"
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                        <array dataType="xsd:double" id="a1.58" size="3">-0.000009824 -0.000088028 0.000021318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">0.000008490 0.000067537 0.000000323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">0.000002197 -0.000056619 0.000008887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">0.000028517 0.000015685 -0.000017561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">0.000023367 -0.000017346 0.000000200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">-0.000030805 0.000013942 -0.000002027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.64" size="3">-0.000033591 -0.000013656 0.000012262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">-0.000004000 -0.000000151 0.000037974</array>
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                  </atom>
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                        id="a2"
                        x3="4.551157"
                        y3="-0.090621"
                        z3="-0.939245"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.17701"
                        y3="-0.012896"
                        z3="-0.413004"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.482744"
                        y3="1.244951"
                        z3="-0.226727"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.553118"
                        y3="-1.231593"
                        z3="-0.229916"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.659706"
                        y3="-0.05295"
                        z3="-0.761591"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.900412"
                        y3="1.278686"
                        z3="0.128128"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.970806"
                        y3="-1.184519"
                        z3="0.124147"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.607795"
                        y3="0.0660"
                        z3="0.288901"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.541345"
                        y3="-0.065383"
                        z3="0.512357"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.196568"
                        y3="2.513758"
                        z3="-0.362106"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.052357"
                        y3="-2.536966"
                        z3="-0.367882"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.557021"
                        y3="2.548454"
                        z3="0.314367"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.699418"
                        y3="-2.415103"
                        z3="0.305799"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.467902"
                        y3="3.721343"
                        z3="-0.170188"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.680638"
                        y3="-3.704901"
                        z3="-0.17991"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.863683"
                        y3="3.743808"
                        z3="0.170924"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.075911"
                        y3="-3.647884"
                        z3="0.159464"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.0227"
                        y3="-0.094242"
                        z3="0.194778"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.945935"
                        y3="0.809422"
                        z3="-1.385641"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.902476"
                        y3="-0.937485"
                        z3="-1.372716"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.671826"
                        y3="0.09574"
                        z3="0.555772"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.339446"
                        y3="0.822271"
                        z3="1.14203"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.305687"
                        y3="-0.938171"
                        z3="1.15067"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.25869"
                        y3="2.533038"
                        z3="-0.6247"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.112054"
                        y3="-2.616064"
                        z3="-0.628871"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.622088"
                        y3="2.549607"
                        z3="0.575807"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.763119"
                        y3="-2.356124"
                        z3="0.56612"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.07412"
                        y3="4.667037"
                        z3="-0.281092"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.193689"
                        y3="-4.679871"
                        z3="-0.292902"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.371242"
                        y3="4.70352"
                        z3="0.316059"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.638098"
                        y3="-4.5772"
                        z3="0.300924"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.756676"
                        y3="-0.142118"
                        z3="1.128076"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.1806999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H14O2/c18-17(19)10-9-16-14-7-3-1-5-12(14)11-13-6-2-4-8-15(13)16/h1-8,11,18H,9-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,15,16,13,14,11,12,6,10,9,7,8,4,5,3,19,1,2/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:33OO1C3C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7s8;s6;s4;s5;s7;s8;s11;s12;s13s15;s14s16;s1s2s10;s6;s6;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
