<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000187044</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Oct-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.75251"
                        y3="-2.72926"
                        z3="0.00023"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.09439"
                        y3="0.28834"
                        z3="-0.00014"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.46034"
                        y3="-1.15203"
                        z3="-0.00027"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.34453"
                        y3="0.62541"
                        z3="-0.00023"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.45576"
                        y3="0.89877"
                        z3="0.00019"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.82518"
                        y3="-0.5528"
                        z3="-0.00028"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.05491"
                        y3="1.24943"
                        z3="0.00018"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.31919"
                        y3="-0.39513"
                        z3="0.00013"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.89186"
                        y3="-1.5144"
                        z3="-0.00052"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.47692"
                        y3="-2.12062"
                        z3="0.00002"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.92955"
                        y3="-1.8343"
                        z3="0.00016"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.6025"
                        y3="1.63184"
                        z3="0.00048"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.77646"
                        y3="1.9643"
                        z3="-0.00055"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.30496"
                        y3="-0.58388"
                        z3="-0.00028"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.68446"
                        y3="-0.07486"
                        z3="0.00036"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.75302"
                        y3="0.69784"
                        z3="0.00018"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.13803"
                        y3="2.27562"
                        z3="-0.00038"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.09735"
                        y3="1.25839"
                        z3="0.00013"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.8078"
                        y3="2.31453"
                        z3="0.00038"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.13887"
                        y3="-2.57643"
                        z3="-0.00092"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.22729"
                        y3="-3.18381"
                        z3="0.00017"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.04607"
                        y3="2.77366"
                        z3="-0.00095"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.71491"
                        y3="2.70027"
                        z3="0.00086"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.87297"
                        y3="-1.4954"
                        z3="-0.00061"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.41823"
                        y3="-0.88819"
                        z3="0.0007"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.77256"
                        y3="1.04143"
                        z3="0.00033"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.45249"
                        y3="3.3198"
                        z3="-0.00064"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.15822"
                        y3="1.50246"
                        z3="0.00036"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <formula concise="C 17 H 10 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.1812999999999</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/C17H10O/c18-17-10-13-8-11-4-3-5-12(11)9-16(13)14-6-1-2-7-15(14)17/h1-10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,16,14,12,13,15,9,7,10,6,5,3,4,8,2,11,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:28O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;;s5;s2s5;s4;s3s6;s3;s1s8s10;s5;s4;s6;s8;s12s14;s13;s15s17;s7;s9;s10;s13;s12;s14;s15;s16;s17;s18;/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-32373.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=000187044.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000187044</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 2 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 10 10 12 12 13 13 14 14 15 15 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">11 3 4 7 9 10 8 13 6 7 12 9 14 19 11 15 20 11 21 16 23 17 22 16 24 18 25 26 18 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.2158 1.4861 1.4779 1.3588 1.4767 1.3478 1.4112 1.4068 1.4978 1.4441 1.361 1.3401 1.4801 1.0934 1.491 1.4023 1.0904 1.4806 1.0921 1.4819 1.0743 1.3967 1.0902 1.3578 1.074 1.3957 1.0954 1.0759 1.3982 1.0905 1.0886</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">3 3 4 2 2 9 2 2 8 6 6 7 5 5 9 2 2 5 4 4 11 3 3 6 3 3 11 1 1 8 5 5 16 4 4 17 6 6 16 8 8 18 12 12 14 13 13 18 15 15 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">4 7 7 9 10 10 8 13 13 7 12 12 9 14 14 5 19 19 11 15 15 6 20 20 11 21 21 8 10 10 16 23 23 17 22 22 16 24 24 18 25 25 14 26 26 18 27 27 17 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">117.4391 120.7615 121.7994 118.4607 121.6865 119.8528 120.4988 121.0637 118.4376 118.3322 108.3105 133.3574 121.5763 105.4819 132.9417 120.9298 121.9548 117.1154 121.1681 120.4804 118.3515 119.9395 117.2988 122.7617 122.908 122.7282 114.3638 122.2506 121.4498 116.2996 108.3407 128.5951 123.0642 120.7589 120.0558 119.1853 108.0652 123.1322 128.8026 120.4091 118.8538 120.7371 109.8016 122.3057 127.8927 120.4429 119.6392 119.9179 119.4712 120.1628 120.366</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="80">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">4 4 7 7 3 3 7 7 3 3 4 4 2 2 10 10 2 2 9 9 2 2 13 13 2 2 8 8 7 7 12 12 6 6 12 12 6 6 7 7 5 5 14 14 5 5 9 9 4 4 15 15 4 4 11 11 3 3 21 21 5 5 23 23 4 4 22 22 6 6 24 24 8 8 25 25 13 13 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">3 3 3 3 4 4 4 4 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 13 13 13 13 6 6 6 6 7 7 7 7 12 12 12 12 9 9 9 9 14 14 14 14 11 11 11 11 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="80">9 10 9 10 8 13 8 13 5 19 5 19 6 20 6 20 11 21 11 21 11 15 11 15 17 22 17 22 9 14 9 14 2 19 2 19 16 23 16 23 3 20 3 20 16 24 16 24 1 10 1 10 18 25 18 25 1 8 1 8 14 26 14 26 18 27 18 27 12 26 12 26 17 28 17 28 15 28 15 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="80">-179.9854 0.0248 0.0199 -179.9699 -0.0267 179.9788 179.9679 -0.0267 -0.009 179.994 179.9966 -0.0004 -0.0161 179.982 179.9739 -0.028 -0.0157 179.9849 179.9946 -0.0048 0.02 -179.985 -179.9853 0.0097 179.9879 -0.0126 -0.0068 179.9927 0.0092 -179.9951 -179.9936 0.0021 -0.0054 179.9917 179.9982 -0.0047 -0.0018 179.9987 179.9948 -0.0047 0.002 -179.9961 -179.9924 0.0095 -0.0017 179.9975 179.9934 -0.0074 179.9872 -0.0097 -0.0079 179.9952 -0.0053 179.9964 179.9898 -0.0084 -179.9893 0.0076 0.0101 -179.993 0.0008 -180.0 -179.9997 -0.0004 -0.0005 -179.9998 179.9999 0.0006 0.0006 -179.9986 -179.9985 0.0023 -0.0022 179.9972 179.9961 -0.0046 0.0051 -179.9943 -179.9956 0.005</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">168</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 8256 NPrTT= 43186 LenC2= 7478 LenP2D= 25383.</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= 200 RedAO= T EigKep= 1.69D-04 NBF= 200</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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 4 out of a maximum of 168</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="78">0.00952 0.01059 0.01253 0.01316 0.01453 0.01562 0.01603 0.01664 0.01696 0.01759 0.01782 0.01833 0.01850 0.01929 0.02035 0.02058 0.02075 0.02083 0.02100 0.02121 0.02122 0.02132 0.02141 0.02242 0.02297 0.13146 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16044 0.16135 0.22000 0.22108 0.22250 0.22636 0.23257 0.23875 0.24074 0.24369 0.24736 0.25001 0.25047 0.25881 0.30293 0.30630 0.32296 0.32826 0.33588 0.33911 0.34196 0.34299 0.34439 0.34564 0.34752 0.34770 0.34778 0.34987 0.35928 0.36531 0.36702 0.36908 0.37883 0.40076 0.41671 0.44364 0.45667 0.45909 0.46011 0.48520 0.50868 0.51669 0.53770 0.56020 0.85619</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.89633422D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00189219 0.00000127 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000078 0.00000008 0.00000008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="162">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="162">2.42590 2.77756 2.79348 2.64822 2.77184 2.63111 2.71082 2.69542 2.78385 2.69970 2.65677 2.60006 2.78315 2.06909 2.81152 2.68454 2.07310 2.77291 2.07314 2.77298 2.06557 2.65655 2.06778 2.63048 2.06236 2.65186 2.06921 2.06351 2.68415 2.07082 2.06926 2.06428 2.06519 2.15371 2.10143 2.11038 2.07137 2.09793 2.13555 2.04971 2.10032 1.87070 2.31216 2.08960 1.87665 2.31693 2.11538 2.10294 2.06487 2.11190 2.10757 2.06371 2.09444 2.06021 2.12853 2.14487 2.10895 2.02937 2.14266 2.10352 2.03700 1.89535 2.20677 2.18107 2.11875 2.09897 2.06546 1.87426 2.19086 2.21806 2.10673 2.05104 2.12541 1.90781 2.17269 2.20268 2.10403 2.08637 2.09278 2.07957 2.10422 2.09939 -3.14155 0.00003 0.00000 3.14158 -0.00007 3.14153 3.14157 -0.00001 -0.00001 3.14158 3.14154 -0.00006 0.00001 -3.14158 -3.14157 0.00003 0.00011 -3.14155 -3.14149 0.00003 -0.00003 3.14159 3.14155 -0.00001 3.14159 -0.00002 0.00001 3.14158 0.00000 -3.14159 -3.14158 0.00002 0.00001 -3.14157 3.14158 0.00000 -0.00001 3.14159 -3.14159 0.00001 -0.00001 3.14158 3.14157 -0.00003 -0.00002 3.14158 3.14158 0.00000 3.14144 0.00016 -0.00018 -3.14146 0.00001 3.14159 -3.14156 0.00003 -3.14149 -0.00020 0.00017 3.14145 0.00000 -3.14158 3.14158 0.00000 0.00000 3.14159 -3.14157 0.00001 0.00001 -3.14159 -3.14159 -0.00001 0.00000 3.14158 -3.14158 0.00000 0.00000 -3.14158 -3.14159 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="162">0.00014 0.00005 -0.00051 -0.00035 0.00022 -0.00025 -0.00005 -0.00030 0.00051 0.00004 -0.00017 -0.00042 0.00008 0.00009 -0.00005 -0.00013 -0.00010 -0.00010 -0.00013 -0.00016 -0.00026 -0.00019 0.00012 -0.00012 -0.00020 -0.00004 -0.00003 -0.00021 -0.00006 -0.00006 -0.00006 0.00009 0.00032 -0.00041 -0.00016 0.00000 0.00016 0.00007 -0.00041 0.00034 0.00000 0.00005 -0.00004 0.00002 -0.00023 0.00021 -0.00019 0.00006 0.00013 -0.00019 -0.00020 0.00040 0.00001 -0.00004 0.00003 -0.00015 0.00013 0.00002 0.00000 -0.00019 0.00019 0.00000 -0.00017 0.00018 -0.00019 -0.00003 0.00022 0.00005 0.00005 -0.00010 -0.00006 0.00001 0.00005 0.00014 0.00008 -0.00022 0.00001 0.00001 -0.00002 0.00010 -0.00003 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="162">0.00008 -0.00004 -0.00003 0.00005 -0.00003 0.00004 0.00000 0.00000 -0.00004 -0.00005 0.00006 0.00001 -0.00004 -0.00002 -0.00010 0.00000 -0.00001 -0.00009 -0.00002 -0.00009 -0.00002 -0.00003 -0.00001 0.00003 -0.00003 -0.00004 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00005 -0.00002 -0.00003 -0.00001 0.00004 -0.00003 0.00005 -0.00001 -0.00004 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00004 -0.00002 -0.00003 -0.00003 0.00006 -0.00004 -0.00003 0.00007 0.00000 -0.00006 0.00006 0.00001 0.00000 -0.00001 0.00000 0.00005 -0.00005 0.00000 -0.00002 0.00002 0.00000 0.00005 -0.00005 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="162">0.00031 0.00014 -0.00126 -0.00046 0.00067 -0.00033 0.00000 -0.00056 0.00163 0.00012 -0.00019 -0.00067 0.00028 0.00019 -0.00017 -0.00024 -0.00030 -0.00031 -0.00040 -0.00059 -0.00070 -0.00042 0.00028 -0.00016 -0.00055 -0.00010 -0.00010 -0.00054 -0.00013 -0.00015 -0.00016 0.00029 0.00114 -0.00143 -0.00060 -0.00001 0.00060 0.00024 -0.00147 0.00123 0.00005 0.00022 -0.00027 0.00001 -0.00082 0.00081 -0.00071 0.00021 0.00050 -0.00074 -0.00074 0.00148 0.00010 -0.00026 0.00016 -0.00064 0.00061 0.00003 -0.00007 -0.00079 0.00086 -0.00007 -0.00115 0.00122 -0.00078 -0.00030 0.00108 0.00024 0.00042 -0.00067 -0.00022 -0.00005 0.00027 0.00043 0.00082 -0.00126 0.00004 0.00011 -0.00014 0.00048 -0.00007 -0.00042 -0.00015 -0.00011 -0.00001 0.00003 0.00015 0.00019 0.00000 0.00004 0.00000 -0.00002 0.00014 0.00012 0.00000 0.00001 -0.00003 -0.00003 -0.00027 -0.00009 -0.00024 -0.00006 0.00018 0.00007 0.00015 0.00003 -0.00006 -0.00003 -0.00003 0.00001 -0.00002 -0.00004 -0.00002 -0.00004 0.00002 0.00004 0.00002 0.00004 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00003 0.00003 0.00005 0.00002 0.00003 0.00000 0.00071 -0.00053 0.00082 -0.00043 -0.00002 0.00002 -0.00013 -0.00009 -0.00063 0.00058 -0.00080 0.00041 0.00002 -0.00001 0.00003 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00005 -0.00002 0.00001 -0.00002 0.00000 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="162">0.00039 0.00010 -0.00129 -0.00041 0.00064 -0.00030 0.00001 -0.00056 0.00159 0.00006 -0.00013 -0.00066 0.00024 0.00017 -0.00027 -0.00024 -0.00031 -0.00041 -0.00042 -0.00068 -0.00073 -0.00045 0.00026 -0.00012 -0.00058 -0.00014 -0.00010 -0.00056 -0.00015 -0.00016 -0.00017 0.00031 0.00110 -0.00141 -0.00055 -0.00002 0.00057 0.00023 -0.00143 0.00120 0.00010 0.00021 -0.00031 -0.00001 -0.00081 0.00082 -0.00073 0.00019 0.00053 -0.00077 -0.00073 0.00150 0.00008 -0.00022 0.00014 -0.00067 0.00059 0.00008 -0.00011 -0.00082 0.00093 -0.00007 -0.00121 0.00128 -0.00077 -0.00030 0.00107 0.00024 0.00047 -0.00072 -0.00022 -0.00006 0.00029 0.00044 0.00087 -0.00131 0.00004 0.00012 -0.00016 0.00048 -0.00006 -0.00043 -0.00015 -0.00011 -0.00001 0.00003 0.00015 0.00019 0.00000 0.00004 0.00000 -0.00002 0.00014 0.00012 0.00000 0.00001 -0.00003 -0.00002 -0.00027 -0.00009 -0.00024 -0.00006 0.00018 0.00007 0.00014 0.00003 -0.00006 -0.00003 -0.00002 0.00001 -0.00002 -0.00004 -0.00002 -0.00004 0.00002 0.00003 0.00002 0.00004 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00003 0.00003 0.00005 0.00002 0.00003 0.00000 0.00071 -0.00053 0.00082 -0.00042 -0.00002 0.00002 -0.00013 -0.00009 -0.00063 0.00058 -0.00080 0.00041 0.00002 -0.00001 0.00003 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00005 -0.00002 0.00001 -0.00002 0.00000 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="162">2.42629 2.77766 2.79219 2.64781 2.77248 2.63081 2.71083 2.69486 2.78544 2.69976 2.65664 2.59940 2.78339 2.06925 2.81125 2.68430 2.07279 2.77250 2.07272 2.77230 2.06484 2.65610 2.06804 2.63035 2.06178 2.65173 2.06911 2.06295 2.68400 2.07066 2.06909 2.06459 2.06629 2.15230 2.10088 2.11035 2.07195 2.09816 2.13412 2.05091 2.10042 1.87090 2.31186 2.08960 1.87584 2.31775 2.11465 2.10313 2.06541 2.11114 2.10684 2.06521 2.09452 2.06000 2.12866 2.14420 2.10953 2.02945 2.14255 2.10271 2.03793 1.89528 2.20556 2.18235 2.11798 2.09867 2.06653 1.87451 2.19133 2.21735 2.10651 2.05098 2.12570 1.90825 2.17356 2.20137 2.10408 2.08649 2.09262 2.08006 2.10417 2.09896 3.14149 -0.00008 -0.00001 -3.14158 0.00008 -3.14146 3.14157 0.00003 -0.00001 3.14155 -3.14150 0.00006 0.00002 -3.14157 3.14158 0.00000 -0.00016 3.14154 3.14146 -0.00003 0.00015 -3.14152 -3.14149 0.00002 3.14153 -0.00005 -0.00002 3.14159 -0.00002 3.14156 3.14158 -0.00002 0.00003 -3.14154 -3.14158 0.00004 0.00000 -3.14159 -3.14158 0.00001 0.00000 3.14158 -3.14158 0.00000 0.00003 -3.14158 -3.14157 0.00000 -3.14104 -0.00037 0.00063 3.14130 -0.00001 -3.14157 3.14150 -0.00006 3.14107 0.00038 -0.00063 -3.14132 0.00002 -3.14159 -3.14157 0.00000 0.00000 -3.14158 3.14158 -0.00001 -0.00003 3.14158 3.14158 0.00001 0.00000 -3.14158 3.14156 -0.00002 0.00001 3.14159 -3.14159 -0.00001</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">0.000514 0.000131 0.008221 0.001892</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">-4.465464e-06</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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 2 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 10 10 12 12 13 13 14 14 15 15 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">11 3 4 7 9 10 8 13 6 7 12 9 14 19 11 15 20 11 21 16 23 17 22 16 24 18 25 26 18 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.2837 1.4698 1.4782 1.4014 1.4668 1.3923 1.4345 1.4264 1.4731 1.4286 1.4059 1.3759 1.4728 1.0949 1.4878 1.4206 1.097 1.4674 1.0971 1.4674 1.0931 1.4058 1.0942 1.392 1.0914 1.4033 1.095 1.092 1.4204 1.0958 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0005|-DE/DX =   -0.0004|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0005|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0004|-DE/DX =    0.0001|-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 =   -0.0002|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">3 3 4 2 2 9 2 2 8 6 6 7 5 5 9 2 2 5 4 4 11 3 3 6 3 3 11 1 1 8 5 5 16 4 4 17 6 6 16 8 8 18 12 12 14 13 13 18 15 15 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">4 7 7 9 10 10 8 13 13 7 12 12 9 14 14 5 19 19 11 15 15 6 20 20 11 21 21 8 10 10 16 23 23 17 22 22 16 24 24 18 25 25 14 26 26 18 27 27 17 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">118.2747 118.3266 123.3987 120.4032 120.9158 118.6809 120.2025 122.3578 117.4397 120.3397 107.1831 132.4771 119.7255 107.5241 132.7505 121.2021 120.4895 118.3084 121.0032 120.7547 118.2421 120.0028 118.0415 121.9556 122.8921 120.8337 116.2742 122.7653 120.523 116.7117 108.5957 126.4385 124.9659 121.3956 120.2621 118.3423 107.3874 125.5269 127.0857 120.7069 117.516 121.777 109.3097 124.4857 126.2045 120.5523 119.5402 119.9075 119.1508 120.5631 120.2861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0004|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0004|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0004|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="79">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">4 4 7 7 3 3 7 7 3 3 4 4 2 2 10 10 2 2 9 9 2 2 13 13 2 2 8 8 7 7 12 12 6 6 12 12 6 6 7 7 5 5 14 14 5 5 9 9 4 4 15 15 4 4 11 11 3 3 21 21 5 5 23 23 4 4 22 22 6 6 24 24 8 8 25 25 13 13 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">3 3 3 3 4 4 4 4 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 13 13 13 13 6 6 6 6 7 7 7 7 12 12 12 12 9 9 9 9 14 14 14 14 11 11 11 11 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="79">9 10 9 10 8 13 8 13 5 19 5 19 6 20 6 20 11 21 11 21 11 15 11 15 17 22 17 22 9 14 9 14 2 19 2 19 16 23 16 23 3 20 3 20 16 24 16 24 1 10 1 10 18 25 18 25 1 8 1 8 14 26 14 26 18 27 18 27 12 26 12 26 17 28 17 28 15 28 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="79">180.0024 0.002 -0.0002 -180.0006 -0.004 -180.0035 179.9987 -0.0008 -0.0004 179.9991 -180.0031 -0.0037 0.0006 -179.999 180.0011 0.0015 0.0062 180.0023 180.0057 0.0018 -0.0019 -180.0001 -180.0023 -0.0005 179.9999 -0.0011 0.0003 179.9993 0.0 180.0004 180.0008 0.0012 0.0005 -179.999 -180.0006 0.0 -0.0007 -180.0002 -179.9998 0.0007 -0.0005 179.9991 -180.0011 -0.0015 -0.0012 -180.0007 -180.0007 -0.0002 -180.0088 0.0094 -0.0105 180.0077 0.0004 -180.0003 180.0021 0.0015 180.006 -0.0117 0.0098 -180.008 0.0 -179.9994 -180.0005 0.0001 0.0 -180.0002 180.001 0.0008 0.0008 180.0001 180.0002 -0.0004 0.0 -180.0007 180.0007 0.0 -0.0002 180.0005 -180.0</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.75251"
                                 y3="-2.729259"
                                 z3="0.000234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.094386"
                                 y3="0.288343"
                                 z3="-0.000135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.460335"
                                 y3="-1.152029"
                                 z3="-0.000274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.344531"
                                 y3="0.62541"
                                 z3="-0.000225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.455756"
                                 y3="0.898771"
                                 z3="0.000185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.825182"
                                 y3="-0.552796"
                                 z3="-0.000282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.05491"
                                 y3="1.249429"
                                 z3="0.000176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.319191"
                                 y3="-0.395133"
                                 z3="0.000131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.891856"
                                 y3="-1.514404"
                                 z3="-0.000518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.476924"
                                 y3="-2.120616"
                                 z3="0.000021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.929547"
                                 y3="-1.834298"
                                 z3="0.00016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.602501"
                                 y3="1.631841"
                                 z3="0.000482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.776461"
                                 y3="1.964303"
                                 z3="-0.000551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.304958"
                                 y3="-0.583876"
                                 z3="-0.000278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.684463"
                                 y3="-0.074855"
                                 z3="0.000362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.753016"
                                 y3="0.69784"
                                 z3="0.000179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.138027"
                                 y3="2.275619"
                                 z3="-0.00038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.097348"
                                 y3="1.258394"
                                 z3="0.000131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.807798"
                                 y3="2.314531"
                                 z3="0.00038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.138868"
                                 y3="-2.576429"
                                 z3="-0.000921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.22729"
                                 y3="-3.183809"
                                 z3="0.000168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.046068"
                                 y3="2.773656"
                                 z3="-0.00095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.714908"
                                 y3="2.700267"
                                 z3="0.000863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.872973"
                                 y3="-1.495403"
                                 z3="-0.000607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.418231"
                                 y3="-0.888187"
                                 z3="0.000697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.772557"
                                 y3="1.041434"
                                 z3="0.000332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.452492"
                                 y3="3.3198"
                                 z3="-0.000636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.15822"
                                 y3="1.502457"
                                 z3="0.000358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 10 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.1812999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H10O/c18-17-10-13-8-11-4-3-5-12(11)9-16(13)14-6-1-2-7-15(14)17/h1-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,16,14,12,13,15,9,7,10,6,5,3,4,8,2,11,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:28O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;;s5;s2s5;s4;s3s6;s3;s1s8s10;s5;s4;s6;s8;s12s14;s13;s15s17;s7;s9;s10;s13;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <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">16  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <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">17  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <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">18  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <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">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <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>
                     </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="200">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="200">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  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  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="200">1.13244 0.85922 0.97305 0.84117 1.23486 1.20774 0.96170 0.32553 0.29473 0.34289 1.17427 0.81375 0.74746 0.44529 0.92236 0.90412 0.80329 -0.11298 -0.22117 0.22155 1.17437 0.81375 0.75839 0.40740 0.92678 0.92721 0.75261 -0.10679 -0.42811 0.20237 1.17432 0.81369 0.75359 0.44909 0.91489 0.93627 0.76782 -0.14109 -0.16257 0.21343 1.17430 0.81379 0.75175 0.42122 0.93213 0.89705 0.79940 -0.13306 -0.25101 0.21720 1.17438 0.81372 0.75708 0.46057 0.92280 0.91991 0.76066 -0.11895 -0.24686 0.21091 1.17433 0.81382 0.74897 0.60029 0.92952 0.95854 0.74095 0.15889 0.21198 0.23207 1.17429 0.81374 0.75087 0.46931 0.93225 0.91000 0.79213 -0.12353 -0.12690 0.23379 1.17437 0.81380 0.75419 0.61765 0.92205 0.96703 0.72836 0.24703 0.19586 0.23274 1.17438 0.81377 0.75368 0.65512 0.92803 0.96172 0.72680 0.27011 0.19039 0.23402 1.17447 0.81371 0.78697 0.33001 0.91129 0.91156 0.71203 0.18646 0.08395 0.16890 1.17439 0.81401 0.75414 0.59244 0.91066 0.95724 0.73994 0.08815 0.21215 0.24238 1.17432 0.81397 0.75012 0.53827 0.93853 0.93125 0.76873 0.10072 0.11707 0.24284 1.17436 0.81407 0.75422 0.52547 0.89460 0.95472 0.77256 0.11954 0.17349 0.24470 1.17436 0.81396 0.75469 0.55498 0.93977 0.95099 0.73164 0.11636 0.12890 0.21666 1.17443 0.81413 0.76137 0.50671 0.93789 0.91023 0.75638 0.15306 -0.00995 0.24735 1.17439 0.81405 0.75594 0.52657 0.92640 0.94711 0.74414 0.00044 0.13388 0.23737 1.17437 0.81411 0.75402 0.52838 0.94584 0.92330 0.75778 0.14308 -0.03864 0.24190 0.51849 0.23727 0.51630 0.21288 0.51269 0.21468 0.52194 0.25384 0.52151 0.20819 0.52022 0.21106 0.51085 0.20621 0.52065 0.22782 0.51850 0.24790 0.51865 0.24154</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.0852 2.9568 -0.0002</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2733</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.7112 -96.1603 -108.7161</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">11.7863 0.0008 0.0023</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.8180 3.3689 -9.1869 11.7863 0.0008 0.0023</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-28.3173 35.8462 0.0111 -42.8919 43.9587 0.0129 5.3092 -7.6979 -0.0039 -0.0145</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4315.3611 -1415.2969 -119.4178 120.2001 0.0238 154.4995 0.0107 -0.0094 0.0012 -1027.1835 -917.6529 -283.0133 0.0485 -0.0270 -6.2532</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="2.794193"
                                 y3="-2.791115"
                                 z3="-0.00006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.087455"
                                 y3="0.302456"
                                 z3="0.000022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.4680"
                                 y3="-1.117248"
                                 z3="-0.000033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.351321"
                                 y3="0.641762"
                                 z3="0.000001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.48369"
                                 y3="0.88314"
                                 z3="-0.00001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.861828"
                                 y3="-0.54065"
                                 z3="-0.000063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.106806"
                                 y3="1.264109"
                                 z3="0.000036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.338262"
                                 y3="-0.399272"
                                 z3="0.000014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.882142"
                                 y3="-1.506719"
                                 z3="-0.000069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.500572"
                                 y3="-2.117467"
                                 z3="-0.000063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.940049"
                                 y3="-1.832782"
                                 z3="0.000091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.675226"
                                 y3="1.629335"
                                 z3="0.000002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.817772"
                                 y3="1.989688"
                                 z3="-0.000024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.333032"
                                 y3="-0.608757"
                                 z3="-0.000111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.724008"
                                 y3="-0.086538"
                                 z3="-0.000008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.809985"
                                 y3="0.69897"
                                 z3="-0.00006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.191251"
                                 y3="2.289341"
                                 z3="-0.000041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.157409"
                                 y3="1.248164"
                                 z3="-0.000036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.863442"
                                 y3="2.331634"
                                 z3="0.000093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.122264"
                                 y3="-2.577154"
                                 z3="-0.000093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.215019"
                                 y3="-3.176712"
                                 z3="-0.000143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.10496"
                                 y3="2.819883"
                                 z3="-0.000046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.758737"
                                 y3="2.719192"
                                 z3="0.000042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.925452"
                                 y3="-1.525326"
                                 z3="-0.000167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.431257"
                                 y3="-0.922464"
                                 z3="0.000008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.858765"
                                 y3="1.003007"
                                 z3="-0.000075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.515897"
                                 y3="3.335981"
                                 z3="-0.000063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.226153"
                                 y3="1.48654"
                                 z3="-0.000042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 10 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.1812999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H10O/c18-17-10-13-8-11-4-3-5-12(11)9-16(13)14-6-1-2-7-15(14)17/h1-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,16,14,12,13,15,9,7,10,6,5,3,4,8,2,11,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:28O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;;s5;s2s5;s4;s3s6;s3;s1s8s10;s5;s4;s6;s8;s12s14;s13;s15s17;s7;s9;s10;s13;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 4.227774 0.000000 3.666569 1.469821 0.000000 3.723778 1.478244 2.530621 0.000000 6.430879 2.465591 2.839818 3.842600 0.000000 6.087296 2.899650 2.462292 4.375925 1.473149 0.000000 5.626956 1.401375 2.465550 2.535686 1.428618 2.517391 0.000000 2.434910 2.525178 2.896652 1.434505 4.989570 5.202012 3.825615 0.000000 4.849514 2.548335 1.466794 3.882171 2.464404 1.375890 2.877261 4.363284 0.000000 2.390502 2.490341 1.392324 2.887406 4.231957 3.713769 3.744158 2.515810 2.459743 0.000000 1.283731 2.944489 2.512108 2.543613 5.190925 4.972688 4.344429 1.487792 3.836074 1.467359 0.000000 7.835417 3.825272 4.222561 5.122644 1.405903 2.317423 2.594258 6.346439 3.612476 5.610331 6.596785 0.000000 4.879496 2.544925 3.857176 1.426353 4.441512 5.319894 3.013241 2.445003 5.090601 4.313205 3.824426 5.504805 0.000000 7.453860 4.342261 3.898338 5.820281 2.376094 1.472780 3.730438 6.674583 2.610211 5.063589 6.391384 2.332759 6.677148 0.000000 2.859946 3.831262 4.316861 2.481948 6.282977 6.601474 5.016075 1.420597 5.783237 3.809884 2.496373 7.595584 2.818591 8.073947 0.000000 8.366852 4.739147 4.706537 6.161572 2.333574 2.309106 3.746054 7.232121 3.665696 6.011183 7.209211 1.467398 6.752268 1.391989 8.570068 0.000000 5.095948 3.833749 4.999497 2.469790 5.846569 6.681962 4.418642 2.820679 6.336354 5.163304 4.307831 6.898124 1.405787 8.063115 2.434878 8.157761 0.000000 4.263114 4.348936 5.195150 2.870863 6.651124 7.243587 5.264239 2.454250 6.638189 4.969903 3.795908 7.841905 2.454335 8.691131 1.403306 8.984196 1.420391 0.000000 6.294509 2.172491 3.471478 2.785829 2.173324 3.499080 1.094913 4.208177 3.971234 4.653496 5.020151 2.898164 2.702931 4.547962 5.185774 4.270924 4.054914 5.136424 0.000000 4.921110 3.525989 2.206335 4.735738 3.479119 2.166635 3.973218 4.963816 1.097037 2.662814 4.129949 4.483999 6.031578 2.960082 6.354689 4.237550 7.205291 7.353051 5.067626 0.000000 2.607839 3.492291 2.169770 3.983958 4.874980 4.051643 4.633369 3.496046 2.680850 1.097060 2.186750 6.183210 5.409298 5.222946 4.675701 6.345988 6.223801 5.926379 5.612927 2.412957 0.000000 5.859762 2.785551 4.239717 2.192010 4.077914 5.198902 2.704133 3.447317 5.257590 4.974204 4.727014 4.926214 1.094223 6.428633 3.912378 6.283697 2.152693 3.433329 2.028051 6.288321 6.062272 0.000000 8.561797 4.395330 5.054426 5.516195 2.235359 3.380978 3.024897 6.848227 4.623843 6.444763 7.293602 1.093051 5.624022 3.377137 7.991470 2.277371 6.963269 8.051664 2.921119 5.543404 7.110022 4.864739 0.000000 7.822732 5.171749 4.476093 6.640342 3.429709 2.286510 4.728954 7.350478 3.043367 5.458238 6.872382 3.393368 7.604366 1.091356 8.768310 2.227290 8.968419 9.496874 5.601434 2.994028 5.399214 7.432812 4.401948 0.000000 2.484318 4.681794 4.903127 3.454390 7.146797 7.303073 5.954095 2.157396 6.340375 4.108323 2.652319 8.498632 3.912919 8.769902 1.094976 9.382409 3.442863 2.187835 6.214740 6.759189 4.781035 5.006937 8.963128 9.376110 0.000000 9.448230 5.813672 5.792740 7.219130 3.377202 3.371128 4.759127 8.316107 4.702367 7.083679 8.298385 2.271592 7.739687 2.219379 9.644514 1.091960 9.140976 10.019174 5.168994 5.174842 7.372984 7.196840 2.712086 2.695095 10.468619 0.000000 6.169454 4.710247 5.975172 3.456039 6.481626 7.463487 5.065771 3.916495 7.251935 6.231555 5.403647 7.390866 2.167056 8.784455 3.428840 8.733507 1.095833 2.184151 4.493031 8.170314 7.301435 2.465558 7.300735 9.741081 4.355713 9.660593 0.000000 4.920647 5.443940 6.261237 3.965850 7.733419 8.338161 6.336863 3.449087 7.712811 5.943062 4.670800 8.902524 3.445318 9.786127 2.175089 10.066992 2.187536 1.095005 6.147954 8.397192 6.845245 4.331516 9.069050 10.588976 2.536762 11.095459 2.519008 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9605465 0.2755297 0.2141123</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= 196 196 196 196 196 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 8256 NPrTT= 43186 LenC2= 7459 LenP2D= 25257.</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= 200 RedAO= T EigKep= 1.81D-04 NBF= 200</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28.</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">-727.800873853654</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.796634394245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.004239459409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.246331667064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.550302727181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.935361110725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.689029443661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.747224814791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.188136295934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.966500058577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.219275243786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.018414711769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051914653192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.025562528608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007147816839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.027621602318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002059073710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.027803751490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000182149172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.027871253499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067502009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.027880502367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009248868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.027880607723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000105356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.027880063809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000543914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.027880512084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000448275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.027880743256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000231172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.027880943082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000199826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.027880950301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.027880950538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.027880950536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.027880950544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-728.027880951</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.252324594217e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.959146079003e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.372761253015e+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=206216256.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141006 IEndB=      141006 NGot=   402653184 MDV=   200497129</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   200497129 LenY=   200456688</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=  20100 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">-1.21382363e+00 1.16327764e+00 -9.10464217e-05</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.057497537 -0.066072554 0.000007142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025732210 -0.024438126 -0.000016952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031481609 0.030454919 0.000003948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013885881 -0.000719128 0.000011709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035031447 -0.024377264 -0.000007828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027608899 0.034332180 0.000010391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034207477 0.017412756 -0.000000743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001905661 -0.008833254 -0.000006238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026712554 -0.017255830 -0.000003584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027928987 -0.021113348 -0.000002692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.053865309 0.058634345 0.000006457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028105629 0.000281431 -0.000000377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000333851 0.008246173 -0.000001426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016901477 -0.018993109 -0.000010440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011957887 -0.004706855 -0.000000587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001092148 0.024108512 0.000009898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003728955 0.013175745 -0.000004781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011757657 -0.004701760 0.000007656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000972548 0.000092391 0.000003664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001749331 -0.004236523 0.000004576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003167691 -0.002778417 -0.000006987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000368358 0.002616445 -0.000001575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001307111 0.012901306 0.000003790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009081815 -0.008988826 -0.000001777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001507370 -0.000842565 -0.000001415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011810656 0.001098187 0.000000370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000913435 0.003505401 -0.000000921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004266777 0.001197767 -0.000001279</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.066072554</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018287176</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-728.042473101798</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.042491907398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018805600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.042217858236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000274049162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.042425061125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000207202889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.042572428122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000147366997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.042593360463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020932341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.042594162439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000801976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.042594220495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.042594224072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.042594224683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.042594224734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.042594224738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-728.042594225</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">7.243617269433e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.936198963300e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.361796320347e+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=206216256.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141006 IEndB=      141006 NGot=   402653184 MDV=   200497129</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   200497129 LenY=   200456688</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=  20100 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="200">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="200">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="200">-18.745046 -9.980599 -9.948060 -9.944499 -9.934791 -9.934277 -9.933531 -9.933445 -9.931432 -9.930440 -9.924655 -9.923321 -9.922897 -9.919705 -9.918963 -9.916401 -9.913200 -9.910547 -0.932934 -0.827089 -0.800521 -0.773086 -0.727878 -0.717165 -0.689095 -0.680840 -0.648752 -0.622266 -0.582762 -0.572067 -0.555552 -0.530267 -0.515564 -0.483954 -0.482285 -0.456189 -0.443652 -0.436502 -0.413843 -0.406098 -0.390147 -0.386120 -0.385502 -0.370190 -0.366918 -0.363662 -0.360518 -0.350876 -0.345013 -0.326096 -0.323963 -0.313436 -0.307366 -0.301486 -0.278124 -0.242509 -0.233756 -0.228773 -0.199345 -0.189145 -0.154157 -0.081571 -0.067256 -0.038730 -0.003695 0.017465 0.033424 0.077891 0.084381 0.088079 0.093616 0.103492 0.113981 0.124387 0.128840 0.131232 0.138146 0.142243 0.149244 0.163528 0.166870 0.184760 0.189243 0.199772 0.206020 0.209136 0.220415 0.235423 0.240301 0.243323 0.257232 0.264786 0.264841 0.277211 0.289589 0.293307 0.297770 0.303659 0.306087 0.317596 0.319798 0.329364 0.331950 0.333682 0.336870 0.337075 0.347276 0.352696 0.357016 0.361176 0.370437 0.376180 0.377818 0.381359 0.390466 0.394355 0.396815 0.404661 0.408466 0.409136 0.416741 0.441316 0.444431 0.451151 0.462359 0.468741 0.481214 0.491223 0.499386 0.509450 0.510932 0.540605 0.542826 0.545071 0.564356 0.581941 0.598214 0.601101 0.606663 0.616336 0.626713 0.640509 0.663900 0.696017 0.709439 0.718250 0.738375 0.783303 0.791169 0.794659 0.810979 0.838972 0.857182 0.875450 0.884369 0.920924 0.948161 0.956694 0.963020 0.968260 0.990541 0.999914 1.001884 1.016704 1.062090 1.079259 1.099741 1.136841 1.151653 1.153439 1.170067 1.179511 1.219617 1.243187 1.269339 1.287279 1.345038 1.370109 1.398889 1.425990 1.491590 1.697034 22.223571 22.424315 22.463512 22.486442 22.561600 22.572686 22.579870 22.613812 22.627599 22.672229 22.684575 22.702400 22.740537 22.750165 22.760176 22.767985 22.798018 41.561541</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="200">29.117464 15.954672 15.953367 15.953152 15.953837 15.952728 15.952234 15.953775 15.952300 15.955340 15.952269 15.955671 15.956116 15.952386 15.955439 15.954071 15.955480 15.954002 2.587129 1.483449 1.514215 1.513059 1.608818 1.577547 1.643886 1.658694 1.706651 1.676298 1.481154 1.523003 1.520815 1.508175 1.286255 1.147059 1.403075 1.496146 1.402727 1.261668 1.348376 1.349242 1.303151 1.447071 0.957993 1.465799 1.535732 1.637934 1.051911 1.423156 1.782193 1.208922 1.486039 1.110570 1.548138 1.539347 1.134501 1.197612 1.319824 1.251919 2.378750 1.368557 1.508999 1.497634 1.474210 1.487081 1.675726 1.436103 1.752932 1.230009 1.716768 1.151035 1.134640 1.011469 1.282553 1.260123 1.204308 1.215845 1.280558 1.923461 1.380155 1.666880 1.372650 1.465021 1.226666 1.317601 1.534990 1.357162 1.096074 1.526912 1.278209 1.254849 1.333996 1.301269 1.761928 1.455169 1.563762 1.312729 1.534355 1.355492 2.178708 1.541682 1.839515 1.992126 1.355472 1.696446 1.404298 2.112833 1.794217 1.441294 1.545594 1.961881 1.936402 2.269733 1.454074 1.505424 1.939015 1.488971 2.204779 1.468365 2.100324 2.082368 2.180317 2.179906 1.508375 2.150650 1.491253 2.112499 1.519742 1.963843 2.753914 1.545658 2.401976 1.538227 2.188253 2.557816 2.451041 2.619773 1.947574 1.585987 2.294542 3.107455 2.638339 2.537750 3.230727 3.111515 2.889644 2.806749 1.863898 2.616689 2.076727 2.248499 2.245905 2.228171 2.657715 2.510645 2.686817 2.585081 2.932397 2.947785 2.893438 2.856610 2.876491 2.810875 2.889954 2.874237 2.906974 2.923789 2.856369 2.607049 2.792189 2.753047 2.825962 3.065348 2.919851 2.854846 2.975710 2.788165 2.905252 2.816048 2.902080 2.862073 2.911903 5.189894 57.415188 57.408241 57.407643 57.409420 57.408235 57.403707 57.410801 57.410283 57.403178 57.399109 57.392235 57.402464 57.394955 57.392801 57.400417 57.386386 57.378578 105.843042</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.243617269433D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1054.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-12T21:39:58.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.173326 0.302075 0.572028 0.280556 0.377226 0.345774 -0.569372 0.174059 -0.653081 -0.708034 -0.079361 -0.485505 -0.375816 -0.427713 -0.382317 -0.251597 -0.260283 -0.244150 0.244245 0.270824 0.272635 0.224213 0.270307 0.268723 0.282943 0.251539 0.233597 0.239813</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-9.93428 -9.93353 -9.93345 -9.93143 -9.93044 -9.92465 -9.92332 -9.92290 -9.91970 -9.91896 -9.91640 -9.91320 -9.91055 -0.93293 -0.82709 -0.80052 -0.77309 -0.72788 -0.71716 -0.68910 -0.68084 -0.64875 -0.62227 -0.58276 -0.57207 -0.55555 -0.53027 -0.51556 -0.48395 -0.48228 -0.45619 -0.44365 -0.43650 -0.41384 -0.40610 -0.39015 -0.38612 -0.38550 -0.37019 -0.36692 -0.36366 -0.36052 -0.35088 -0.34501 -0.32610 -0.32396 -0.31344 -0.30737 -0.30149 -0.27812 -0.24251 -0.23376 -0.22877 -0.19935 -0.18915</array>
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                           <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">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <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">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <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">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <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">14  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">5PX</scalar>
                           <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">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <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">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <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">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <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">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <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">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <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>
                        </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="200">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="200">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  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  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="200">1.13256 0.85913 0.97694 0.87133 1.21951 1.17392 0.95882 0.35497 0.31570 0.35889 1.17429 0.81380 0.74440 0.47510 0.91294 0.89838 0.80597 -0.12278 -0.21152 0.22795 1.17438 0.81378 0.75615 0.44206 0.91949 0.92514 0.75278 -0.10064 -0.41096 0.21041 1.17436 0.81373 0.75155 0.48002 0.90737 0.92596 0.76451 -0.16540 -0.15956 0.21463 1.17430 0.81383 0.75030 0.43467 0.92646 0.89802 0.80244 -0.13296 -0.24844 0.22412 1.17438 0.81375 0.75554 0.47194 0.91871 0.91885 0.76388 -0.12509 -0.25104 0.21553 1.17437 0.81385 0.75005 0.60345 0.92540 0.95284 0.73083 0.15055 0.22230 0.23500 1.17433 0.81378 0.74932 0.48842 0.92429 0.90074 0.78888 -0.13306 -0.14762 0.23784 1.17442 0.81381 0.75559 0.63359 0.92017 0.96086 0.71079 0.23480 0.19736 0.23236 1.17444 0.81380 0.75669 0.65081 0.92309 0.95427 0.70962 0.26470 0.18337 0.23511 1.17453 0.81375 0.78274 0.36485 0.89852 0.89719 0.70841 0.18159 0.06771 0.18790 1.17445 0.81402 0.75659 0.59637 0.90154 0.94917 0.72477 0.08784 0.20405 0.24385 1.17435 0.81400 0.74970 0.55011 0.93179 0.92326 0.76658 0.10329 0.11818 0.24798 1.17441 0.81409 0.75391 0.55015 0.89322 0.94246 0.75980 0.11008 0.17054 0.24761 1.17439 0.81397 0.75535 0.56475 0.93118 0.94999 0.72715 0.11694 0.12830 0.21783 1.17445 0.81418 0.76019 0.51642 0.93463 0.89895 0.75506 0.14650 -0.00687 0.25246 1.17443 0.81408 0.75610 0.53734 0.91852 0.94058 0.73968 -0.00343 0.12975 0.24113 1.17440 0.81414 0.75354 0.54166 0.93934 0.91567 0.75394 0.13818 -0.03173 0.24550 0.51716 0.23712 0.51339 0.21875 0.51034 0.22071 0.51955 0.25699 0.51332 0.22599 0.51227 0.22525 0.50999 0.20282 0.51304 0.24118 0.51586 0.25437 0.51543 0.24807</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.221762 0.281480 0.517416 0.292828 0.357258 0.343571 -0.558633 0.203088 -0.633744 -0.665905 -0.077194 -0.452660 -0.379241 -0.416264 -0.379864 -0.245966 -0.248181 -0.244635 0.245726 0.267864 0.268950 0.223458 0.260693 0.262481 0.287191 0.245784 0.229764 0.236498</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.44936353e+00 1.27900795e+00 1.48446678e-05</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">-3.6839 3.2509 0.0000</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.9132</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-92.9537 -97.0980 -109.5097</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">13.3671 0.0005 0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.9001 2.7558 -9.6559 13.3671 0.0005 0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-38.2242 40.9877 0.0082 -47.0218 46.7807 0.0011 4.7994 -7.5599 0.0021 -0.0029</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4382.7980 -1444.0920 -121.2471 147.3076 -0.0013 175.2518 -0.0029 -0.0147 -0.0047 -1058.4177 -946.1265 -288.2393 -0.0012 -0.0026 -4.3627</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">-728.0425942</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.843E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.104E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.1300367,2.0488818,-7.1789184,9.9381359,0.0004027,0.000081</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H10O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.4493635 1.279008 0.0000148</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="2.79419299"
                        y3="-2.79111506"
                        z3="-0.00005985">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000039236 -0.000146520 0.000013703</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000131682 0.000170125 -0.000001329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000585056 -0.000301187 -0.000001744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000021304 0.000102812 0.000002206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000110689 0.000495166 0.000002341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000317563 -0.001025183 -0.000001816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000457671 0.000081342 0.000001088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000319388 -0.000313393 0.000014355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000560767 0.000324599 -0.000002292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000154237 -0.000145936 0.000017658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000418043 0.000452680 -0.000042439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000236719 0.000088656 -0.000000610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000095412 0.000005493 -0.000001901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000251320 0.000019428 0.000002576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000030851 0.000164849 0.000000783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000137495 0.000143256 -0.000001264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000071686 -0.000132640 -0.000000112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000127281 -0.000003686 0.000000017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000046912 0.000079004 -0.000000835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000063217 0.000086768 -0.000000691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000089228 0.000114356 0.000000209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000171208 0.000011242 0.000000297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000184884 -0.000253422 0.000000177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000053196 0.000203052 0.000000107</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000037275 0.000020194 -0.000000135</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000154258 -0.000210131 -0.000000020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000008046 -0.000051772 0.000000173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000064194 0.000020849 -0.000000505</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.08745538"
                        y3="0.30245564"
                        z3="0.00002185"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.46799955"
                        y3="-1.11724834"
                        z3="-0.00003342"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.35132113"
                        y3="0.64176183"
                        z3="0.00000062"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.48369045"
                        y3="0.88314046"
                        z3="-0.00000986"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.86182809"
                        y3="-0.54064974"
                        z3="-0.00006279"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.10680564"
                        y3="1.26410938"
                        z3="0.00003619"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.33826208"
                        y3="-0.39927167"
                        z3="0.00001413"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.88214179"
                        y3="-1.50671853"
                        z3="-0.00006874"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.50057159"
                        y3="-2.11746651"
                        z3="-0.00006332"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.94004916"
                        y3="-1.83278185"
                        z3="0.00009136"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.67522617"
                        y3="1.62933516"
                        z3="0.00000242"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.81777189"
                        y3="1.98968847"
                        z3="-0.00002385"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.33303236"
                        y3="-0.60875669"
                        z3="-0.00011124"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.72400819"
                        y3="-0.08653788"
                        z3="-0.00000831"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.8099851"
                        y3="0.69896973"
                        z3="-0.00006008"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.19125129"
                        y3="2.2893412"
                        z3="-0.00004141"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.15740923"
                        y3="1.24816439"
                        z3="-0.00003601"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.8634419"
                        y3="2.33163378"
                        z3="0.0000925"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.12226396"
                        y3="-2.57715416"
                        z3="-0.0000928"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.21501867"
                        y3="-3.17671156"
                        z3="-0.00014271"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.10495956"
                        y3="2.8198831"
                        z3="-0.00004621"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.75873703"
                        y3="2.71919178"
                        z3="0.00004216"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.92545157"
                        y3="-1.52532553"
                        z3="-0.00016731"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.43125721"
                        y3="-0.92246393"
                        z3="0.00000801"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.85876499"
                        y3="1.00300667"
                        z3="-0.00007472"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.51589739"
                        y3="3.33598051"
                        z3="-0.00006306"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.22615259"
                        y3="1.48654036"
                        z3="-0.00004157"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.1812999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H10O/c18-17-10-13-8-11-4-3-5-12(11)9-16(13)14-6-1-2-7-15(14)17/h1-10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,16,14,12,13,15,9,7,10,6,5,3,4,8,2,11,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:28O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;;s5;s2s5;s4;s3s6;s3;s1s8s10;s5;s4;s6;s8;s12s14;s13;s15s17;s7;s9;s10;s13;s12;s14;s15;s16;s17;s18;/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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000187044</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Oct-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">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H10O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.79419"
                        y3="-2.79112"
                        z3="-0.00006"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.08746"
                        y3="0.30246"
                        z3="0.00002"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.4680"
                        y3="-1.11725"
                        z3="-0.00003"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.35132"
                        y3="0.64176"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.48369"
                        y3="0.88314"
                        z3="-0.00001"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.86183"
                        y3="-0.54065"
                        z3="-0.00006"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.10681"
                        y3="1.26411"
                        z3="0.00004"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.33826"
                        y3="-0.39927"
                        z3="0.00001"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.88214"
                        y3="-1.50672"
                        z3="-0.00007"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.50057"
                        y3="-2.11747"
                        z3="-0.00006"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.94005"
                        y3="-1.83278"
                        z3="0.00009"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.67523"
                        y3="1.62934"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.81777"
                        y3="1.98969"
                        z3="-0.00002"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.33303"
                        y3="-0.60876"
                        z3="-0.00011"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.72401"
                        y3="-0.08654"
                        z3="-0.00001"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.80999"
                        y3="0.69897"
                        z3="-0.00006"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.19125"
                        y3="2.28934"
                        z3="-0.00004"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.15741"
                        y3="1.24816"
                        z3="-0.00004"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.86344"
                        y3="2.33163"
                        z3="0.00009"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.12226"
                        y3="-2.57715"
                        z3="-0.00009"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.21502"
                        y3="-3.17671"
                        z3="-0.00014"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.10496"
                        y3="2.81988"
                        z3="-0.00005"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.75874"
                        y3="2.71919"
                        z3="0.00004"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.92545"
                        y3="-1.52533"
                        z3="-0.00017"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.43126"
                        y3="-0.92246"
                        z3="0.00001"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.85877"
                        y3="1.00301"
                        z3="-0.00008"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.5159"
                        y3="3.33598"
                        z3="-0.00006"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.22615"
                        y3="1.48654"
                        z3="-0.00004"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <formula concise="C 17 H 10 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.1812999999999</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/C17H10O/c18-17-10-13-8-11-4-3-5-12(11)9-16(13)14-6-1-2-7-15(14)17/h1-10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,16,14,12,13,15,9,7,10,6,5,3,4,8,2,11,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:28O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;;s5;s2s5;s4;s3s6;s3;s1s8s10;s5;s4;s6;s8;s12s14;s13;s15s17;s7;s9;s10;s13;s12;s14;s15;s16;s17;s18;/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-312.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=000187044-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=3GB</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">000187044</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.001021 0.000211 0.009181 0.002379</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">-5.060726e-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">1121.9983390215</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">472</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="2.794193"
                                 y3="-2.791115"
                                 z3="-0.00006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.087455"
                                 y3="0.302456"
                                 z3="0.000022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.4680"
                                 y3="-1.117248"
                                 z3="-0.000033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.351321"
                                 y3="0.641762"
                                 z3="0.000001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.48369"
                                 y3="0.88314"
                                 z3="-0.00001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.861828"
                                 y3="-0.54065"
                                 z3="-0.000063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.106806"
                                 y3="1.264109"
                                 z3="0.000036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.338262"
                                 y3="-0.399272"
                                 z3="0.000014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.882142"
                                 y3="-1.506719"
                                 z3="-0.000069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.500572"
                                 y3="-2.117467"
                                 z3="-0.000063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.940049"
                                 y3="-1.832782"
                                 z3="0.000091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.675226"
                                 y3="1.629335"
                                 z3="0.000002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.817772"
                                 y3="1.989688"
                                 z3="-0.000024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.333032"
                                 y3="-0.608757"
                                 z3="-0.000111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.724008"
                                 y3="-0.086538"
                                 z3="-0.000008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.809985"
                                 y3="0.69897"
                                 z3="-0.00006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.191251"
                                 y3="2.289341"
                                 z3="-0.000041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.157409"
                                 y3="1.248164"
                                 z3="-0.000036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.863442"
                                 y3="2.331634"
                                 z3="0.000093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.122264"
                                 y3="-2.577154"
                                 z3="-0.000093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.215019"
                                 y3="-3.176712"
                                 z3="-0.000143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.10496"
                                 y3="2.819883"
                                 z3="-0.000046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.758737"
                                 y3="2.719192"
                                 z3="0.000042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.925452"
                                 y3="-1.525326"
                                 z3="-0.000167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.431257"
                                 y3="-0.922464"
                                 z3="0.000008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.858765"
                                 y3="1.003007"
                                 z3="-0.000075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.515897"
                                 y3="3.335981"
                                 z3="-0.000063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.226153"
                                 y3="1.48654"
                                 z3="-0.000042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 10 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.1812999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H10O/c18-17-10-13-8-11-4-3-5-12(11)9-16(13)14-6-1-2-7-15(14)17/h1-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,16,14,12,13,15,9,7,10,6,5,3,4,8,2,11,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:28O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;;s5;s2s5;s4;s3s6;s3;s1s8s10;s5;s4;s6;s8;s12s14;s13;s15s17;s7;s9;s10;s13;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 4.227774 0.000000 3.666570 1.469821 0.000000 3.723778 1.478244 2.530621 0.000000 6.430879 2.465590 2.839817 3.842600 0.000000 6.087295 2.899651 2.462291 4.375925 1.473148 0.000000 5.626956 1.401375 2.465549 2.535686 1.428617 2.517391 0.000000 2.434910 2.525178 2.896653 1.434505 4.989569 5.202012 3.825615 0.000000 4.849514 2.548336 1.466794 3.882171 2.464404 1.375890 2.877261 4.363284 0.000000 2.390502 2.490342 1.392325 2.887407 4.231957 3.713770 3.744158 2.515810 2.459744 0.000000 1.283731 2.944489 2.512108 2.543613 5.190925 4.972688 4.344429 1.487792 3.836074 1.467358 0.000000 7.835417 3.825272 4.222560 5.122643 1.405904 2.317423 2.594257 6.346439 3.612476 5.610331 6.596785 0.000000 4.879495 2.544925 3.857176 1.426352 4.441511 5.319893 3.013241 2.445003 5.090602 4.313205 3.824425 5.504805 0.000000 7.453860 4.342261 3.898338 5.820281 2.376094 1.472780 3.730437 6.674582 2.610210 5.063589 6.391383 2.332759 6.677148 0.000000 2.859946 3.831262 4.316862 2.481948 6.282976 6.601474 5.016075 1.420597 5.783237 3.809883 2.496373 7.595583 2.818590 8.073946 0.000000 8.366852 4.739147 4.706536 6.161572 2.333574 2.309107 3.746053 7.232121 3.665696 6.011184 7.209211 1.467398 6.752267 1.391989 8.570068 0.000000 5.095948 3.833748 4.999497 2.469789 5.846568 6.681962 4.418642 2.820679 6.336354 5.163304 4.307831 6.898124 1.405787 8.063114 2.434878 8.157761 0.000000 4.263113 4.348935 5.195150 2.870863 6.651123 7.243586 5.264239 2.454250 6.638189 4.969902 3.795907 7.841904 2.454335 8.691130 1.403305 8.984196 1.420391 0.000000 6.294510 2.172491 3.471478 2.785829 2.173324 3.499080 1.094914 4.208177 3.971235 4.653497 5.020152 2.898164 2.702931 4.547962 5.185774 4.270924 4.054914 5.136424 0.000000 4.921111 3.525989 2.206335 4.735738 3.479118 2.166634 3.973217 4.963815 1.097037 2.662814 4.129949 4.483998 6.031578 2.960081 6.354688 4.237550 7.205291 7.353050 5.067626 0.000000 2.607839 3.492292 2.169771 3.983959 4.874980 4.051643 4.633369 3.496045 2.680851 1.097060 2.186750 6.183211 5.409298 5.222946 4.675701 6.345989 6.223800 5.926379 5.612927 2.412957 0.000000 5.859762 2.785551 4.239717 2.192009 4.077914 5.198903 2.704134 3.447317 5.257591 4.974204 4.727014 4.926214 1.094223 6.428634 3.912377 6.283697 2.152692 3.433329 2.028052 6.288321 6.062272 0.000000 8.561797 4.395330 5.054426 5.516195 2.235359 3.380979 3.024897 6.848227 4.623844 6.444764 7.293602 1.093052 5.624022 3.377138 7.991470 2.277371 6.963268 8.051664 2.921119 5.543404 7.110023 4.864739 0.000000 7.822732 5.171750 4.476093 6.640343 3.429710 2.286511 4.728954 7.350479 3.043367 5.458238 6.872382 3.393369 7.604367 1.091357 8.768311 2.227291 8.968420 9.496874 5.601434 2.994028 5.399215 7.432813 4.401949 0.000000 2.484318 4.681793 4.903128 3.454390 7.146796 7.303073 5.954095 2.157396 6.340375 4.108323 2.652319 8.498632 3.912919 8.769902 1.094976 9.382409 3.442863 2.187834 6.214740 6.759189 4.781035 5.006936 8.963128 9.376110 0.000000 9.448230 5.813673 5.792739 7.219130 3.377203 3.371129 4.759127 8.316107 4.702367 7.083680 8.298385 2.271592 7.739687 2.219379 9.644514 1.091961 9.140976 10.019174 5.168994 5.174842 7.372985 7.196840 2.712086 2.695096 10.468619 0.000000 6.169454 4.710246 5.975172 3.456039 6.481626 7.463487 5.065771 3.916496 7.251935 6.231555 5.403648 7.390865 2.167056 8.784455 3.428840 8.733507 1.095833 2.184151 4.493030 8.170314 7.301436 2.465558 7.300735 9.741082 4.355713 9.660593 0.000000 4.920646 5.443940 6.261237 3.965851 7.733419 8.338161 6.336864 3.449087 7.712811 5.943062 4.670801 8.902524 3.445318 9.786127 2.175089 10.066992 2.187536 1.095005 6.147955 8.397192 6.845245 4.331517 9.069051 10.588976 2.536762 11.095459 2.519009 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H10O</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="2.829394"
                                 y3="2.72495"
                                 z3="0.000034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.120893"
                                 y3="-0.303231"
                                 z3="-0.000048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.46951"
                                 y3="1.124648"
                                 z3="0.000007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.309913"
                                 y3="-0.674712"
                                 z3="-0.000027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.529546"
                                 y3="-0.830041"
                                 z3="-0.000016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.875665"
                                 y3="0.601869"
                                 z3="0.000037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.16155"
                                 y3="-1.241787"
                                 z3="-0.000062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.319948"
                                 y3="0.343931"
                                 z3="-0.00004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.874564"
                                 y3="1.545729"
                                 z3="0.000043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.521245"
                                 y3="2.102899"
                                 z3="0.000037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.953977"
                                 y3="1.78601"
                                 z3="-0.000117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.737513"
                                 y3="-1.549332"
                                 z3="-0.000028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.746024"
                                 y3="-2.032758"
                                 z3="-0.000002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.344972"
                                 y3="0.702946"
                                 z3="0.000085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.698334"
                                 y3="0.000205"
                                 z3="-0.000018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.851126"
                                 y3="-0.593758"
                                 z3="0.000034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.112439"
                                 y3="-2.363131"
                                 z3="0.000015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.101699"
                                 y3="-1.343879"
                                 z3="0.00001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.942183"
                                 y3="-2.3145"
                                 z3="-0.000119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.090624"
                                 y3="2.621279"
                                 z3="0.000067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.259514"
                                 y3="3.16828"
                                 z3="0.000117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.014777"
                                 y3="-2.846761"
                                 z3="0.00002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.84544"
                                 y3="-2.637043"
                                 z3="-0.000068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.916692"
                                 y3="1.632568"
                                 z3="0.000141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.424148"
                                 y3="0.820063"
                                 z3="-0.000034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.90646"
                                 y3="-0.874203"
                                 z3="0.000049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.413536"
                                 y3="-3.416787"
                                 z3="0.000037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.16483"
                                 y3="-1.606158"
                                 z3="0.000016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 10 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.1812999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H10O/c18-17-10-13-8-11-4-3-5-12(11)9-16(13)14-6-1-2-7-15(14)17/h1-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,16,14,12,13,15,9,7,10,6,5,3,4,8,2,11,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:28O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;;s5;s2s5;s4;s3s6;s3;s1s8s10;s5;s4;s6;s8;s12s14;s13;s15s17;s7;s9;s10;s13;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9605465 0.2755298 0.2141123</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= 8256 NPrTT= 43186 LenC2= 7459 LenP2D= 25257.</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= 200 RedAO= T EigKep= 1.81D-04 NBF= 200</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28.</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">-727.828487020541</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.810379895106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.018107125435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.350017958637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.460361936469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.883867416144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.533849457507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.744006283642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.139861132502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.926355259269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.182348975626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.029660066364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103304807095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.038698601316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009038534952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.041690333503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002991732187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.042589792938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000899459435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.042631132791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041339853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.042642168922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011036131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.042643868580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001699658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.042612447750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000031420830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.042606597955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005849795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.042612642060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006044105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.042612712059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.042612778050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.042612786534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.042612787009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.042612787089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.042612787097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-728.042612787</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.243616190807e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.936198792478e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.361796221589e+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=206216584.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141334 IEndB=      141334 NGot=   402653184 MDV=   200496801</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   200496801 LenY=   200456360</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=  20100 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 402652700 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=206083709.</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= 20100 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 9.66D-15 1.15D-09 XBig12= 7.67D+03 7.63D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 9.66D-15 1.15D-09 XBig12= 2.25D+03 8.81D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 9.66D-15 1.15D-09 XBig12= 1.42D+01 5.03D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 9.66D-15 1.15D-09 XBig12= 7.98D-03 7.16D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">76 vectors produced by pass 4 Test12= 9.66D-15 1.15D-09 XBig12= 1.35D-06 1.24D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 9.66D-15 1.15D-09 XBig12= 1.96D-10 1.36D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.66D-15 1.15D-09 XBig12= 1.55D-14 9.33D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.68D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 430 with 87 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 231.84 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">411.714 36.301 215.776 -0.001 0.002 68.044</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1643.780 565.029 743.131 0.003 0.009 103.489</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">PT1749.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-12T21:47:25.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-18.74505 -9.98060 -9.94806 -9.94450 -9.93479 -9.93428 -9.93353 -9.93344 -9.93143 -9.93044 -9.92465 -9.92332 -9.92290 -9.91971 -9.91897 -9.91641 -9.91320 -9.91055 -0.93293 -0.82709 -0.80052 -0.77309 -0.72788 -0.71717 -0.68910 -0.68084 -0.64875 -0.62227 -0.58276 -0.57207 -0.55555 -0.53027 -0.51556 -0.48396 -0.48229 -0.45619 -0.44365 -0.43650 -0.41384 -0.40610 -0.39015 -0.38612 -0.38550 -0.37019 -0.36692 -0.36366 -0.36052 -0.35088 -0.34501 -0.32610 -0.32396 -0.31344 -0.30737 -0.30149 -0.27812 -0.24251 -0.23376 -0.22877 -0.19934 -0.18915</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="140">-0.15416 -0.08157 -0.06726 -0.03873 -0.00370 0.01747 0.03342 0.07789 0.08438 0.08808 0.09361 0.10349 0.11398 0.12439 0.12884 0.13123 0.13815 0.14224 0.14924 0.16352 0.16687 0.18476 0.18924 0.19977 0.20602 0.20913 0.22041 0.23542 0.24030 0.24332 0.25723 0.26477 0.26484 0.27720 0.28959 0.29330 0.29776 0.30365 0.30608 0.31759 0.31979 0.32936 0.33195 0.33368 0.33687 0.33707 0.34728 0.35268 0.35702 0.36117 0.37043 0.37617 0.37781 0.38135 0.39046 0.39435 0.39681 0.40466 0.40847 0.40913 0.41672 0.44131 0.44443 0.45115 0.46236 0.46874 0.48122 0.49122 0.49938 0.50945 0.51093 0.54060 0.54283 0.54507 0.56435 0.58194 0.59821 0.60110 0.60666 0.61633 0.62671 0.64051 0.66390 0.69602 0.70944 0.71825 0.73838 0.78330 0.79118 0.79466 0.81099 0.83898 0.85719 0.87545 0.88437 0.92093 0.94816 0.95670 0.96302 0.96826 0.99054 0.99991 1.00188 1.01670 1.06208 1.07926 1.09974 1.13684 1.15165 1.15343 1.17006 1.17950 1.21961 1.24318 1.26934 1.28728 1.34504 1.37011 1.39889 1.42599 1.49159 1.69703 22.22357 22.42431 22.46351 22.48644 22.56160 22.57268 22.57987 22.61381 22.62760 22.67223 22.68457 22.70240 22.74053 22.75016 22.76018 22.76798 22.79802 41.56154</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.221755 0.281533 0.517375 0.292884 0.357293 0.343505 -0.558645 0.203003 -0.633710 -0.665869 -0.077185 -0.452649 -0.379303 -0.416256 -0.379870 -0.245969 -0.248176 -0.244618 0.245720 0.267857 0.268949 0.223473 0.260689 0.262478 0.287195 0.245784 0.229771 0.236496</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">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="18">-0.221755 0.281533 0.517375 0.292884 0.357293 0.343505 -0.312925 0.203003 -0.365852 -0.396919 -0.077185 -0.191960 -0.155830 -0.153778 -0.092675 -0.000184 -0.018406 -0.008122</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.47768426e+00 -1.24620743e+00 -1.46215426e-05</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.11714097e+02 3.63005558e+01 2.15775863e+02 -1.27486942e-03 1.95318182e-03 6.80443514e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0004 0.0003 0.0006 8.2814 12.7473 16.4102 60.2536 75.4741 126.9856</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="78">60.2394 75.4662 126.9787 177.6872 181.4969 205.2781 293.1899 309.3375 327.9353 333.1113 346.2563 417.8981 432.7498 466.4605 481.9855 518.9668 558.0400 577.5990 591.4407 664.6983 666.7977 685.5000 714.4179 742.4579 748.7123 763.9454 776.4625 783.9428 803.6736 827.1616 847.4516 852.4102 887.3833 907.7759 924.1109 931.2425 957.4186 958.7776 978.6857 1006.0276 1009.0893 1038.5245 1071.3858 1079.2156 1117.6501 1144.2411 1174.6580 1191.5980 1215.4810 1238.9016 1265.0758 1284.7454 1291.5999 1310.9192 1336.7068 1385.3800 1397.2607 1406.2371 1443.6474 1461.4998 1477.4319 1502.9085 1520.7136 1552.8845 1574.8460 1593.2163 1614.6173 1643.6163 3128.2350 3129.3595 3137.5163 3141.1315 3146.5688 3156.0017 3167.8360 3173.7295 3186.0844 3210.2020</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">5.1458 4.6944 4.8176 5.0693 5.1324 4.5455 7.1225 4.0386 6.9033 4.0205 6.9050 2.7179 3.3593 5.3651 7.3285 3.2572 2.7628 6.4686 7.4141 2.9356 6.3124 3.1953 5.5143 6.1919 1.9926 6.1419 1.8087 1.5424 2.0615 5.2532 1.4830 3.4176 1.4299 1.7787 1.4231 1.5899 4.0669 1.8841 1.3972 1.3588 1.7829 2.3849 1.9249 1.7472 2.1298 1.9756 1.1497 1.6638 1.7714 1.5526 2.5825 2.6608 1.4397 2.6561 2.3148 8.2790 2.5788 4.6098 3.1748 3.6025 4.3003 5.1709 5.9868 6.2075 6.9237 7.1822 6.4081 8.2859 1.0925 1.0860 1.0916 1.0906 1.0896 1.0935 1.1004 1.0910 1.0932 1.1071</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0110 0.0158 0.0458 0.0943 0.0996 0.1129 0.3607 0.2277 0.4374 0.2629 0.4878 0.2797 0.3707 0.6878 1.0031 0.5169 0.5069 1.2715 1.5280 0.7642 1.6536 0.8847 1.6582 2.0110 0.6581 2.1119 0.6425 0.5585 0.7845 2.1177 0.6275 1.4631 0.6634 0.8636 0.7161 0.8124 2.1964 1.0205 0.7885 0.8103 1.0696 1.5155 1.3018 1.1990 1.5675 1.5240 0.9347 1.3919 1.5419 1.4040 2.4351 2.5876 1.4151 2.6894 2.4368 9.3619 2.9663 5.3710 3.8984 4.5337 5.5304 6.8815 8.1571 8.8196 10.1174 10.7413 9.8427 13.1884 6.2992 6.2659 6.3313 6.3401 6.3562 6.4171 6.5061 6.4743 6.5383 6.7221</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">1.3619 1.2088 0.5644 0.6027 4.8193 0.9346 2.6249 0.0279 11.6323 1.7175 1.8329 17.1113 0.0557 12.6980 4.7588 0.0499 8.3167 1.4771 2.4797 4.7191 2.6092 2.3046 6.3187 0.6143 77.5395 0.9364 10.1262 71.4306 0.4200 27.2375 5.4121 0.5841 1.2709 0.9015 17.8275 11.1430 8.0302 33.3024 0.6953 0.2088 20.4550 19.2365 2.6816 7.8441 56.0562 0.6391 0.2466 4.4140 25.6770 18.7397 1.4538 5.9737 1.8198 151.8851 10.4102 49.9694 12.8162 29.8295 10.4769 47.5353 20.0058 149.2782 40.6132 4.9398 185.5685 29.4706 21.3589 31.4414 7.6362 1.9289 7.4064 8.7385 1.7530 12.4289 37.2818 7.1166 7.2326 20.7737</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">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</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6552">0.00 0.00 0.26 0.00 0.00 -0.06 0.00 0.00 -0.16 0.00 0.00 -0.06 0.00 0.00 0.08 0.00 0.00 -0.12 0.00 0.00 0.08 0.00 0.00 0.04 0.00 0.00 -0.24 0.00 0.00 -0.12 0.00 0.00 0.08 0.00 0.00 0.25 0.00 0.00 -0.15 0.00 0.00 -0.08 0.00 0.00 0.09 0.00 0.00 0.15 0.00 0.00 -0.12 0.00 0.00 0.01 0.00 0.00 0.22 0.00 0.00 -0.36 0.00 0.00 -0.17 0.00 0.00 -0.28 0.00 0.00 0.43 0.00 0.00 -0.20 0.00 0.00 0.18 0.00 0.00 0.24 0.00 0.00 -0.21 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.18 0.00 0.00 0.09 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 -0.04 0.00 0.00 0.24 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.00 0.04 0.00 0.00 0.10 0.00 0.00 -0.24 0.00 0.00 -0.18 0.00 0.00 -0.19 0.00 0.00 -0.09 0.00 0.00 -0.24 0.00 0.00 0.33 0.00 0.00 -0.11 0.00 0.00 0.03 0.00 0.00 0.19 0.00 0.00 0.12 0.00 0.00 -0.39 0.00 0.00 -0.27 0.00 0.00 -0.30 0.00 0.00 -0.12 0.00 0.00 -0.40 0.00 0.00 0.27 0.00 0.00 -0.06 0.00 0.00 -0.08 0.00 0.00 0.01 0.00 0.00 -0.10 0.00 0.00 -0.03 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 0.25 0.00 0.00 0.09 0.00 0.00 -0.25 0.00 0.00 0.10 0.00 0.00 0.19 0.00 0.00 -0.13 0.00 0.00 -0.17 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 0.48 0.00 0.00 -0.06 0.00 0.00 0.17 0.00 0.00 -0.38 0.00 0.00 0.19 0.00 0.00 0.38 0.00 0.00 -0.24 0.09 0.01 0.00 0.01 0.15 0.00 -0.01 0.14 0.00 -0.03 0.10 0.00 0.08 0.02 0.00 0.00 0.00 0.00 0.08 0.10 0.00 0.02 0.03 0.00 -0.05 0.07 0.00 0.04 0.11 0.00 0.05 0.05 0.00 0.17 -0.10 0.00 -0.17 0.06 0.00 -0.02 -0.16 0.00 -0.01 -0.10 0.00 0.09 -0.21 0.00 -0.22 -0.07 0.00 -0.14 -0.15 0.00 0.13 0.12 0.00 -0.11 0.05 0.00 0.10 0.12 0.00 -0.25 0.13 0.00 0.29 -0.11 0.00 -0.13 -0.22 0.00 0.08 -0.18 0.00 0.12 -0.30 0.00 -0.31 -0.10 0.00 -0.16 -0.24 0.00 0.00 0.00 0.17 0.00 0.00 0.03 0.00 0.00 -0.09 0.00 0.00 -0.06 0.00 0.00 0.16 0.00 0.00 0.25 0.00 0.00 0.17 0.00 0.00 -0.08 0.00 0.00 0.09 0.00 0.00 -0.32 0.00 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                        <array dataType="xsd:double" id="a1.36" size="3">-0.000580852 0.000307220 -0.000002211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000158130 -0.000156284 0.000017577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000440953 0.000422846 -0.000042283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000237942 0.000067094 -0.000000538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000102478 0.000029183 -0.000001741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000294837 0.000024290 0.000002532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000043426 0.000105029 0.000000676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000134977 0.000158855 -0.000001308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000082488 -0.000130672 -0.000000237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000136131 -0.000028881 0.000000085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000039550 0.000060940 -0.000000880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000068502 0.000094348 -0.000000695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">0.000101170 0.000127110 0.000000236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">-0.000153625 0.000019991 0.000000276</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">0.000182363 -0.000254355 0.000000157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">0.000051498 0.000207552 0.000000108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">-0.000035435 0.000028022 -0.000000126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">0.000154948 -0.000214686 0.000000005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">-0.000002592 -0.000050423 0.000000189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">-0.000060963 0.000025724 -0.000000483</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.087455"
                        y3="0.302456"
                        z3="0.000022"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.4680"
                        y3="-1.117248"
                        z3="-0.000033"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.351321"
                        y3="0.641762"
                        z3="0.000001"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.48369"
                        y3="0.88314"
                        z3="-0.00001"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.861828"
                        y3="-0.54065"
                        z3="-0.000063"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.106806"
                        y3="1.264109"
                        z3="0.000036"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.338262"
                        y3="-0.399272"
                        z3="0.000014"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.882142"
                        y3="-1.506719"
                        z3="-0.000069"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.500572"
                        y3="-2.117467"
                        z3="-0.000063"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.940049"
                        y3="-1.832782"
                        z3="0.000091"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.675226"
                        y3="1.629335"
                        z3="0.000002"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.817772"
                        y3="1.989688"
                        z3="-0.000024"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.333032"
                        y3="-0.608757"
                        z3="-0.000111"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.724008"
                        y3="-0.086538"
                        z3="-0.000008"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.809985"
                        y3="0.69897"
                        z3="-0.00006"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.191251"
                        y3="2.289341"
                        z3="-0.000041"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.157409"
                        y3="1.248164"
                        z3="-0.000036"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.863442"
                        y3="2.331634"
                        z3="0.000093"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.122264"
                        y3="-2.577154"
                        z3="-0.000093"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.215019"
                        y3="-3.176712"
                        z3="-0.000143"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.10496"
                        y3="2.819883"
                        z3="-0.000046"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.758737"
                        y3="2.719192"
                        z3="0.000042"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.925452"
                        y3="-1.525326"
                        z3="-0.000167"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.431257"
                        y3="-0.922464"
                        z3="0.000008"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.858765"
                        y3="1.003007"
                        z3="-0.000075"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.515897"
                        y3="3.335981"
                        z3="-0.000063"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.226153"
                        y3="1.48654"
                        z3="-0.000042"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.1812999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H10O/c18-17-10-13-8-11-4-3-5-12(11)9-16(13)14-6-1-2-7-15(14)17/h1-10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,16,14,12,13,15,9,7,10,6,5,3,4,8,2,11,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:28O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;;s5;s2s5;s4;s3s6;s3;s1s8s10;s5;s4;s6;s8;s12s14;s13;s15s17;s7;s9;s10;s13;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
