<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000252771</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.22511"
                        y3="2.51414"
                        z3="0.22026"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.36671"
                        y3="1.29545"
                        z3="-0.0803"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.06971"
                        y3="1.38186"
                        z3="-0.59403"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.85132"
                        y3="0.20071"
                        z3="-0.30568"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.08014"
                        y3="-0.95517"
                        z3="0.01731"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.45302"
                        y3="0.79858"
                        z3="-0.33238"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.34635"
                        y3="-0.58482"
                        z3="0.00245"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.23502"
                        y3="0.14447"
                        z3="-0.33119"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.6975"
                        y3="-2.16433"
                        z3="0.29551"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.68415"
                        y3="1.42148"
                        z3="-0.39584"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.48183"
                        y3="-1.33622"
                        z3="0.2611"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.85934"
                        y3="-1.0908"
                        z3="-0.04791"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.05755"
                        y3="1.36198"
                        z3="-0.66185"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.10455"
                        y3="-2.21939"
                        z3="0.25666"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.83624"
                        y3="0.65485"
                        z3="-0.12667"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.73561"
                        y3="-0.69796"
                        z3="0.19216"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.04447"
                        y3="1.77913"
                        z3="-1.62759"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.11758"
                        y3="-3.05097"
                        z3="0.5378"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.76759"
                        y3="2.47839"
                        z3="-0.64388"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.4140"
                        y3="-2.39177"
                        z3="0.51196"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.95026"
                        y3="-1.1419"
                        z3="-0.07771"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.55871"
                        y3="2.29919"
                        z3="-0.33692"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.27475"
                        y3="1.41764"
                        z3="-1.74891"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.60529"
                        y3="-3.16407"
                        z3="0.46879"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.81446"
                        y3="1.13157"
                        z3="-0.17177"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.09382"
                        y3="2.29912"
                        z3="1.17047"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.6371"
                        y3="-1.27615"
                        z3="0.39306"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.30105"
                        y3="1.29858"
                        z3="0.89702"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
               </bondArray>
               <formula concise="C14H12O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.14859999999993</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/C14H12O2/c15-8-9-4-3-7-11-10-5-1-2-6-12(10)14(16)13(9)11/h1-7,14-16H,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,12,11,10,9,13,8,7,5,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3/rA:28OOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5s6;s4;s5;s6;s7;s8;s2s8;s9s12;s10;s11s15;s3;s9;s10;s11;s12;s13;s13;s14;s15;s1;s16;s2;/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-24390.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=000252771.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000252771</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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">3 26 13 28 4 6 17 5 8 7 9 7 10 11 12 13 14 18 15 19 16 20 14 21 22 23 24 16 25 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.4255 0.983 1.4341 0.9795 1.5253 1.5239 1.1132 1.4266 1.3851 1.4739 1.3859 1.4273 1.3812 1.3859 1.4128 1.5061 1.4087 1.0868 1.4098 1.0888 1.4086 1.0871 1.3915 1.0925 1.1103 1.1099 1.09 1.3935 1.0891 1.0897</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">3 13 1 1 1 4 4 6 3 3 5 4 4 7 3 3 7 5 5 6 4 4 12 5 5 14 6 6 15 7 7 16 8 8 14 2 2 2 8 8 22 9 9 12 10 10 16 11 11 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 2 3 3 3 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 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">26 28 4 6 17 6 17 17 5 8 8 7 9 9 7 10 10 6 11 11 12 13 13 14 18 18 15 19 19 16 20 20 14 21 21 8 22 23 22 23 23 12 24 24 16 25 25 15 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">110.5363 110.0762 112.4707 113.1839 103.0438 102.6664 112.9516 112.9012 110.1094 129.1384 120.7513 108.5012 120.7688 130.725 110.0853 128.948 120.9636 108.5567 130.9077 120.5322 118.2475 121.1189 120.6319 118.2643 121.2551 120.4806 118.3205 121.1004 120.5788 118.3238 121.2239 120.4523 120.8878 118.4691 120.6425 111.8414 109.3074 102.7589 111.8856 111.25 109.4025 121.0742 119.1678 119.758 120.8358 119.213 119.9511 121.022 119.1394 119.8386</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="76">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">26 26 26 28 28 28 1 1 6 6 17 17 1 1 4 4 17 17 3 3 8 8 3 3 5 5 4 4 9 9 4 4 7 7 3 3 10 10 3 3 7 7 5 5 6 6 4 4 13 13 4 4 4 12 12 12 5 5 18 18 6 6 19 19 7 7 20 20 8 8 21 21 10 10 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">3 3 3 13 13 13 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">4 6 17 8 22 23 5 8 5 8 5 8 7 10 7 10 7 10 7 9 7 9 12 13 12 13 6 11 6 11 14 18 14 18 5 11 5 11 15 19 15 19 16 20 16 20 14 21 14 21 2 22 23 2 22 23 12 24 12 24 16 25 16 25 15 27 15 27 9 24 9 24 11 27 11 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">62.0533 -53.7494 -176.0092 64.1011 -60.366 -176.4852 -124.7529 55.5849 -2.7735 177.5643 119.1181 -60.5441 124.1944 -56.4502 2.7004 -177.9442 -119.2254 60.13 1.8946 -178.8398 -178.4103 0.8553 178.7452 -0.7925 -0.8857 179.5766 -0.1145 179.1985 -179.2818 0.0311 -0.2806 179.7024 178.8005 -1.2165 -1.7116 178.8912 178.873 -0.5242 -179.036 1.159 0.258 -179.547 -178.8841 1.0838 0.3597 -179.6723 0.3823 -179.3437 179.9224 0.1963 -153.9864 -30.9699 91.7365 26.487 149.5034 -87.7902 -0.2247 179.7362 179.7922 -0.2469 0.1529 -179.9478 179.959 -0.1418 0.0493 -179.9992 -179.9189 0.0326 0.1776 -179.7831 179.8977 -0.063 -0.3124 179.7364 179.7891 -0.1621</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">166</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= 7260 NPrTT= 37500 LenC2= 6725 LenP2D= 22966.</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= 184 RedAO= T EigKep= 3.04D-04 NBF= 184</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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 166</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">0.00679 0.00809 0.01234 0.01262 0.01344 0.01448 0.01493 0.01625 0.01694 0.01837 0.02025 0.02032 0.02075 0.02077 0.02081 0.02091 0.02137 0.02161 0.02178 0.02201 0.02202 0.05061 0.05956 0.06752 0.07088 0.07331 0.11891 0.14022 0.14175 0.14321 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16028 0.17024 0.21995 0.22072 0.22510 0.22675 0.23284 0.23519 0.24106 0.24611 0.24971 0.25029 0.27746 0.29422 0.31523 0.32274 0.32465 0.32633 0.33186 0.34519 0.34582 0.34820 0.34863 0.34928 0.34967 0.35167 0.35222 0.36509 0.39408 0.41268 0.41454 0.41742 0.43270 0.45228 0.45858 0.46015 0.47015 0.47281 0.48134 0.48741 0.50969 0.52205</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.12177641D-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">0.00226256 0.00000397 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000384 0.00000127 0.00000127</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="156">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="156">2.79896 1.87492 2.78113 1.87314 2.90057 2.89080 2.08914 2.69494 2.66461 2.79918 2.66375 2.69346 2.65233 2.66544 2.68882 2.88420 2.67579 2.07037 2.68205 2.07020 2.67677 2.07082 2.67308 2.06962 2.09282 2.08804 2.07102 2.67770 2.07042 2.07089 1.88272 1.89433 2.00053 1.98806 1.79112 1.79048 1.95140 1.94847 1.91914 2.24678 2.11717 1.89642 2.10541 2.28130 1.92333 2.24619 2.11365 1.89502 2.28839 2.09972 2.05434 2.12438 2.10439 2.06539 2.11600 2.10179 2.07042 2.10611 2.10665 2.07143 2.11455 2.09721 2.11281 2.06597 2.10436 1.97163 1.94519 1.80911 1.91968 1.92551 1.88842 2.11116 2.08797 2.08405 2.10208 2.09140 2.08970 2.10902 2.08765 2.08651 1.11134 -0.94351 -3.05256 1.10543 -1.06630 -3.09355 -2.18923 0.96751 -0.02513 3.13161 2.06500 -1.06144 2.19697 -0.93916 0.02461 -3.11152 -2.06756 1.07950 0.01710 -3.13470 -3.13832 -0.00693 3.14017 0.01237 0.01524 -3.11256 -0.00091 3.12914 -3.13092 -0.00087 -0.00423 3.13794 3.12462 -0.01640 -0.01572 3.13595 3.12089 -0.01063 3.13982 0.00437 0.00421 -3.13123 -3.12103 0.01829 0.00788 -3.13598 -0.01282 3.13905 3.11514 -0.01617 -2.68786 -0.50225 1.57963 0.46791 2.65352 -1.54778 0.00662 -3.13996 -3.13555 0.00107 0.00465 -3.13973 3.14009 -0.00428 0.00093 3.13982 -3.13842 0.00048 0.00202 -3.13460 3.13311 -0.00351 -0.00729 3.13699 3.13708 -0.00182</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="156">0.00075 -0.00012 0.00053 -0.00027 -0.00015 -0.00015 0.00002 0.00028 0.00012 0.00006 -0.00007 0.00023 0.00004 0.00001 -0.00002 -0.00008 -0.00002 -0.00006 0.00003 -0.00007 0.00004 -0.00007 0.00001 -0.00007 -0.00011 -0.00002 -0.00001 -0.00004 -0.00002 -0.00001 0.00014 0.00018 -0.00012 -0.00014 -0.00004 0.00014 0.00008 0.00008 -0.00004 0.00008 -0.00004 -0.00003 0.00000 0.00003 -0.00001 0.00009 -0.00007 -0.00005 0.00004 0.00001 -0.00005 -0.00010 0.00015 -0.00002 -0.00004 0.00005 0.00002 -0.00010 0.00008 -0.00001 -0.00006 0.00006 0.00004 0.00008 -0.00012 0.00033 -0.00015 -0.00020 -0.00002 -0.00001 0.00003 0.00006 0.00003 -0.00009 0.00004 0.00008 -0.00012 0.00001 0.00008 -0.00009 0.00001 0.00002 0.00003 0.00001 -0.00010 0.00005 0.00006 0.00005 -0.00009 -0.00009 0.00012 0.00012 -0.00005 -0.00007 0.00008 0.00006 -0.00014 -0.00015 0.00007 0.00003 0.00007 0.00003 -0.00004 -0.00004 -0.00004 -0.00004 -0.00002 -0.00005 0.00003 0.00000 0.00000 0.00002 -0.00005 -0.00003 -0.00004 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00004 -0.00001 0.00002 0.00005 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="156">0.00168 0.00035 0.00071 0.00027 -0.00060 -0.00056 0.00006 -0.00055 0.00009 -0.00008 0.00010 -0.00048 0.00010 0.00008 -0.00057 -0.00034 -0.00055 -0.00009 -0.00062 -0.00008 -0.00060 -0.00009 0.00016 -0.00002 -0.00009 -0.00002 -0.00008 0.00021 -0.00009 -0.00007 -0.00094 -0.00044 -0.00028 -0.00031 -0.00027 0.00030 0.00025 0.00035 -0.00013 -0.00007 0.00020 0.00002 -0.00010 0.00009 -0.00017 -0.00002 0.00019 0.00001 0.00007 -0.00007 -0.00012 -0.00021 0.00033 -0.00007 -0.00017 0.00024 -0.00015 -0.00023 0.00039 -0.00008 -0.00012 0.00020 -0.00005 0.00019 -0.00014 -0.00068 -0.00045 0.00022 0.00023 0.00018 0.00056 0.00014 0.00023 -0.00036 0.00000 0.00027 -0.00027 0.00012 0.00018 -0.00030 0.00070 0.00075 0.00067 -0.00074 -0.00017 -0.00074 0.00097 0.00101 0.00063 0.00067 0.00134 0.00138 -0.00082 -0.00026 -0.00051 0.00006 -0.00114 -0.00058 -0.00054 -0.00016 -0.00058 -0.00020 0.00026 0.00016 0.00031 0.00021 0.00021 0.00024 -0.00022 -0.00019 -0.00002 -0.00059 0.00046 -0.00011 0.00021 0.00019 -0.00030 -0.00033 -0.00044 -0.00009 0.00018 0.00053 0.00019 0.00024 0.00023 0.00028 -0.00020 -0.00017 -0.00010 -0.00007 0.00095 0.00004 0.00098 0.00085 -0.00006 0.00088 0.00012 -0.00008 0.00069 0.00048 0.00005 0.00022 -0.00029 -0.00013 0.00000 -0.00007 -0.00005 -0.00012 -0.00001 0.00019 -0.00004 0.00016 -0.00015 -0.00007 -0.00031 -0.00023</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="156">0.00217 -0.00022 0.00139 -0.00052 -0.00055 -0.00050 -0.00002 0.00076 0.00037 0.00026 0.00005 0.00066 0.00024 0.00021 0.00006 -0.00014 0.00001 -0.00010 0.00013 -0.00014 0.00017 -0.00014 0.00018 -0.00017 -0.00032 -0.00013 0.00003 0.00008 -0.00002 0.00001 0.00038 0.00052 -0.00185 -0.00176 -0.00155 0.00046 0.00263 0.00234 -0.00014 0.00019 -0.00005 -0.00011 0.00003 0.00007 -0.00006 0.00032 -0.00025 -0.00017 0.00009 0.00008 -0.00017 -0.00055 0.00072 -0.00010 -0.00024 0.00034 0.00009 -0.00065 0.00057 -0.00001 -0.00037 0.00038 0.00015 0.00060 -0.00074 0.00156 -0.00062 -0.00197 0.00049 0.00020 0.00016 0.00016 0.00032 -0.00048 0.00012 0.00063 -0.00075 -0.00002 0.00059 -0.00057 0.00042 0.00250 0.00160 -0.00076 -0.00213 -0.00093 0.00194 0.00127 -0.00099 -0.00167 0.00332 0.00265 -0.00273 -0.00356 0.00025 -0.00058 -0.00426 -0.00509 0.00136 0.00049 0.00198 0.00111 -0.00087 -0.00111 -0.00161 -0.00185 -0.00120 -0.00116 -0.00021 -0.00017 0.00006 0.00078 -0.00103 -0.00031 0.00056 0.00052 0.00131 0.00128 0.00031 -0.00019 -0.00060 -0.00110 -0.00111 -0.00032 -0.00107 -0.00028 0.00100 0.00044 0.00122 0.00066 0.00232 0.00306 0.00369 0.00209 0.00282 0.00346 -0.00066 0.00030 -0.00138 -0.00042 -0.00025 -0.00032 0.00024 0.00017 0.00023 0.00089 -0.00055 0.00011 0.00013 -0.00083 0.00072 -0.00024 0.00044 -0.00022 0.00051 -0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="156">0.00385 0.00013 0.00210 -0.00026 -0.00115 -0.00106 0.00004 0.00021 0.00045 0.00017 0.00015 0.00018 0.00034 0.00028 -0.00051 -0.00048 -0.00053 -0.00020 -0.00049 -0.00022 -0.00043 -0.00023 0.00033 -0.00019 -0.00041 -0.00015 -0.00005 0.00029 -0.00010 -0.00006 -0.00056 0.00008 -0.00213 -0.00207 -0.00182 0.00075 0.00287 0.00268 -0.00027 0.00012 0.00016 -0.00010 -0.00008 0.00017 -0.00023 0.00030 -0.00007 -0.00016 0.00016 0.00000 -0.00029 -0.00075 0.00104 -0.00017 -0.00041 0.00058 -0.00007 -0.00089 0.00095 -0.00009 -0.00049 0.00058 0.00010 0.00079 -0.00088 0.00088 -0.00106 -0.00175 0.00073 0.00038 0.00072 0.00030 0.00055 -0.00084 0.00012 0.00090 -0.00102 0.00010 0.00077 -0.00087 0.00112 0.00325 0.00227 -0.00149 -0.00230 -0.00168 0.00291 0.00228 -0.00036 -0.00099 0.00466 0.00403 -0.00356 -0.00382 -0.00026 -0.00052 -0.00541 -0.00567 0.00082 0.00033 0.00140 0.00091 -0.00061 -0.00095 -0.00131 -0.00164 -0.00099 -0.00092 -0.00043 -0.00036 0.00004 0.00019 -0.00057 -0.00042 0.00077 0.00071 0.00101 0.00095 -0.00013 -0.00028 -0.00042 -0.00057 -0.00091 -0.00008 -0.00084 0.00000 0.00080 0.00027 0.00112 0.00058 0.00327 0.00309 0.00468 0.00294 0.00276 0.00434 -0.00054 0.00021 -0.00069 0.00006 -0.00020 -0.00011 -0.00005 0.00004 0.00023 0.00081 -0.00060 -0.00002 0.00012 -0.00064 0.00067 -0.00008 0.00029 -0.00029 0.00020 -0.00039</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="156">2.80281 1.87505 2.78324 1.87288 2.89942 2.88975 2.08917 2.69515 2.66506 2.79936 2.66390 2.69364 2.65267 2.66572 2.68831 2.88372 2.67526 2.07018 2.68156 2.06998 2.67634 2.07060 2.67341 2.06943 2.09241 2.08789 2.07097 2.67799 2.07032 2.07083 1.88216 1.89441 1.99840 1.98599 1.78929 1.79123 1.95428 1.95115 1.91887 2.24689 2.11733 1.89632 2.10533 2.28147 1.92311 2.24648 2.11358 1.89486 2.28855 2.09972 2.05405 2.12363 2.10543 2.06522 2.11559 2.10238 2.07035 2.10522 2.10760 2.07134 2.11406 2.09779 2.11290 2.06675 2.10348 1.97251 1.94413 1.80736 1.92040 1.92589 1.88914 2.11145 2.08852 2.08321 2.10221 2.09230 2.08868 2.10912 2.08842 2.08564 1.11247 -0.94026 -3.05029 1.10394 -1.06860 -3.09523 -2.18631 0.96979 -0.02549 3.13062 2.06966 -1.05742 2.19342 -0.94298 0.02435 -3.11204 -2.07297 1.07383 0.01792 -3.13437 -3.13693 -0.00602 3.13956 0.01142 0.01393 -3.11420 -0.00190 3.12822 -3.13135 -0.00124 -0.00419 3.13813 3.12404 -0.01683 -0.01495 3.13666 3.12190 -0.00968 3.13969 0.00409 0.00380 -3.13180 -3.12195 0.01821 0.00704 -3.13598 -0.01202 3.13931 3.11626 -0.01559 -2.68459 -0.49916 1.58430 0.47085 2.65628 -1.54344 0.00608 -3.13974 -3.13624 0.00113 0.00445 -3.13983 3.14004 -0.00424 0.00115 3.14063 -3.13902 0.00046 0.00214 -3.13524 3.13379 -0.00359 -0.00700 3.13670 3.13728 -0.00221</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">0.000751 0.000107 0.009146 0.002264</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">-6.290074e-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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">3 26 13 28 4 6 17 5 8 7 9 7 10 11 12 13 14 18 15 19 16 20 14 21 22 23 24 16 25 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.4811 0.9922 1.4717 0.9912 1.5349 1.5297 1.1055 1.4261 1.41 1.4813 1.4096 1.4253 1.4036 1.4105 1.4229 1.5263 1.416 1.0956 1.4193 1.0955 1.4165 1.0958 1.4145 1.0952 1.1075 1.1049 1.0959 1.417 1.0956 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0008|-DE/DX =   -0.0001|-DE/DX =    0.0005|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0003|-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|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">3 13 1 1 1 4 4 6 3 3 5 4 4 7 3 3 7 5 5 6 4 4 12 5 5 14 6 6 15 7 7 16 8 8 14 2 2 2 8 8 22 9 9 12 10 10 16 11 11 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 2 3 3 3 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 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">26 28 4 6 17 6 17 17 5 8 8 7 9 9 7 10 10 6 11 11 12 13 13 14 18 18 15 19 19 16 20 20 14 21 21 8 22 23 22 23 23 12 24 24 16 25 25 15 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">107.8719 108.5368 114.6217 113.9074 102.6234 102.5871 111.8071 111.639 109.9585 128.7309 121.3049 108.6568 120.6309 130.7091 110.1989 128.6971 121.1032 108.5766 131.1152 120.3051 117.7047 121.7179 120.5726 118.3383 121.2379 120.4238 118.6261 120.671 120.702 118.6839 121.1548 120.1612 121.0549 118.3712 120.5712 112.966 111.4512 103.6544 109.9893 110.3238 108.1985 120.9603 119.632 119.407 120.4405 119.8284 119.7309 120.838 119.6135 119.5484</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0001|-DE/DX =    0.0002|-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 =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0003|-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|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="75">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">26 26 26 28 28 28 1 1 6 6 17 17 1 1 4 4 17 17 3 3 8 8 3 3 5 5 4 4 9 9 4 4 7 7 3 3 10 10 3 3 7 7 5 5 6 6 4 4 13 13 4 4 4 12 12 12 5 5 18 18 6 6 19 19 7 7 20 20 8 8 21 21 10 10 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">3 3 3 13 13 13 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">4 6 17 8 22 23 5 8 5 8 5 8 7 10 7 10 7 10 7 9 7 9 12 13 12 13 6 11 6 11 14 18 14 18 5 11 5 11 15 19 15 19 16 20 16 20 14 21 14 21 2 22 23 2 22 23 12 24 12 24 16 25 16 25 15 27 15 27 9 24 9 24 11 27 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">63.6754 -54.0592 -174.8986 63.3367 -61.0947 -177.2475 -125.4334 55.4343 -1.4397 179.4281 118.3159 -60.8163 125.8771 -53.8098 1.4101 -178.2769 -118.4624 61.8506 0.9795 -179.6048 -179.8127 -0.3971 179.9184 0.7087 0.873 -178.3366 -0.0519 179.2865 -179.3886 -0.0501 -0.2423 179.7906 179.0273 -0.9398 -0.9008 179.6765 178.8139 -0.6088 179.8982 0.2505 0.2413 -179.4065 -178.822 1.0479 0.4516 -179.6784 -0.7345 179.8542 178.4846 -0.9267 -154.0033 -28.7771 90.5059 26.8095 152.0357 -88.6813 0.3791 -179.9062 -179.6536 0.0611 0.2664 -179.893 179.914 -0.2454 0.0531 179.8987 -179.8182 0.0274 0.1158 -179.5996 179.5142 -0.2011 -0.4179 179.7364 179.7414</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.225105"
                                 y3="2.51414"
                                 z3="0.220258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.366713"
                                 y3="1.295449"
                                 z3="-0.080301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.069714"
                                 y3="1.381862"
                                 z3="-0.594034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.851317"
                                 y3="0.200711"
                                 z3="-0.305679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.080135"
                                 y3="-0.955174"
                                 z3="0.017313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.45302"
                                 y3="0.798583"
                                 z3="-0.332379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.346353"
                                 y3="-0.584821"
                                 z3="0.00245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.235024"
                                 y3="0.144467"
                                 z3="-0.331188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.697502"
                                 y3="-2.164327"
                                 z3="0.295507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.684148"
                                 y3="1.421484"
                                 z3="-0.395835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.481833"
                                 y3="-1.336215"
                                 z3="0.261099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.859336"
                                 y3="-1.090801"
                                 z3="-0.047914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.057548"
                                 y3="1.361978"
                                 z3="-0.661849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.104549"
                                 y3="-2.219394"
                                 z3="0.256656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.836242"
                                 y3="0.654846"
                                 z3="-0.126674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.735606"
                                 y3="-0.69796"
                                 z3="0.192158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.044471"
                                 y3="1.779134"
                                 z3="-1.627592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.117583"
                                 y3="-3.050966"
                                 z3="0.537796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.767589"
                                 y3="2.478385"
                                 z3="-0.643883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.414002"
                                 y3="-2.391765"
                                 z3="0.511962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.950259"
                                 y3="-1.141896"
                                 z3="-0.077707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.558705"
                                 y3="2.299192"
                                 z3="-0.336922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.274748"
                                 y3="1.417637"
                                 z3="-1.748911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.605287"
                                 y3="-3.164067"
                                 z3="0.468794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.814458"
                                 y3="1.131569"
                                 z3="-0.171767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.09382"
                                 y3="2.299124"
                                 z3="1.170468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.637095"
                                 y3="-1.276153"
                                 z3="0.393058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.301054"
                                 y3="1.298577"
                                 z3="0.897017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                        </bondArray>
                        <formula concise="C14H12O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.14859999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12O2/c15-8-9-4-3-7-11-10-5-1-2-6-12(10)14(16)13(9)11/h1-7,14-16H,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,12,11,10,9,13,8,7,5,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3/rA:28OOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5s6;s4;s5;s6;s7;s8;s2s8;s9s12;s10;s11s15;s3;s9;s10;s11;s12;s13;s13;s14;s15;s1;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1028137 0.3800439 0.2891238</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <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>
                        <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">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  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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="184">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="184">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|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="184">1.13229 0.85952 0.94349 0.89355 1.33386 1.13108 0.99830 0.54038 0.39178 0.20007 1.13230 0.85954 0.94438 0.89053 1.08008 1.35809 1.02271 0.36370 0.55214 0.22807 1.17435 0.81391 0.73462 0.64162 0.89046 0.81171 0.88493 0.08702 0.09360 0.19433 1.17431 0.81360 0.74805 0.44126 0.93320 0.89276 0.78916 -0.04117 0.05931 0.18019 1.17433 0.81369 0.75566 0.42329 0.90923 0.93010 0.78333 -0.07331 -0.11721 0.19379 1.17434 0.81370 0.75386 0.39766 0.91959 0.90808 0.78155 -0.07413 -0.08308 0.18150 1.17433 0.81369 0.75551 0.43372 0.92486 0.91476 0.78145 -0.06649 -0.08419 0.19552 1.17434 0.81376 0.75454 0.41419 0.93338 0.91011 0.77023 -0.09724 -0.11179 0.20868 1.17432 0.81402 0.74901 0.54514 0.92804 0.93235 0.78175 0.12783 0.14495 0.23713 1.17434 0.81399 0.75088 0.55758 0.92514 0.94493 0.76764 0.03205 0.21865 0.23181 1.17432 0.81401 0.75004 0.54126 0.92271 0.93904 0.77808 0.04128 0.20087 0.23641 1.17434 0.81401 0.75095 0.54736 0.95688 0.90340 0.77043 0.21577 0.02297 0.23540 1.17431 0.81415 0.73870 0.65654 0.76212 0.94023 0.92169 0.08860 0.15411 0.20849 1.17439 0.81409 0.75552 0.51381 0.92248 0.93245 0.76388 -0.01849 0.12655 0.23276 1.17438 0.81413 0.75581 0.51126 0.93652 0.91432 0.76949 0.12691 0.00456 0.22800 1.17439 0.81410 0.75633 0.51543 0.93385 0.91828 0.76496 0.10232 0.02610 0.23053 0.50958 0.24177 0.52003 0.23289 0.51780 0.21774 0.51981 0.23317 0.51279 0.20977 0.51040 0.24012 0.51191 0.25755 0.51875 0.25004 0.51869 0.24851 0.48905 0.16722 0.51871 0.24950 0.49430 0.16834</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.1382 -1.2280 1.6381</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9603</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-94.5996 -89.8523 -91.0443</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.6243 -4.6101 -0.3432</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.7675 1.9797 0.7878 3.6243 -4.6101 -0.3432</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">118.6275 -53.7246 26.3208 18.9546 -26.8383 37.3531 -8.9065 10.6855 19.7787 -10.4825</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3619.6219 -1224.4901 -177.5298 157.4563 -155.0279 57.1198 66.4168 -33.2810 86.2756 -751.7408 -613.1463 -221.2408 37.9297 -29.2991 -16.1457</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="-0.212011"
                                 y3="2.588813"
                                 z3="0.275739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.457484"
                                 y3="1.323435"
                                 z3="-0.122322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.069797"
                                 y3="1.392604"
                                 z3="-0.550982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.854888"
                                 y3="0.197297"
                                 z3="-0.282352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.078904"
                                 y3="-0.958812"
                                 z3="0.025907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.460107"
                                 y3="0.796035"
                                 z3="-0.324556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.354901"
                                 y3="-0.587733"
                                 z3="0.00049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.26321"
                                 y3="0.143834"
                                 z3="-0.327143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.704915"
                                 y3="-2.190854"
                                 z3="0.303658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.709702"
                                 y3="1.431212"
                                 z3="-0.395387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.515092"
                                 y3="-1.351378"
                                 z3="0.246011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.887564"
                                 y3="-1.100948"
                                 z3="-0.035178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.101374"
                                 y3="1.365897"
                                 z3="-0.692499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.119413"
                                 y3="-2.247914"
                                 z3="0.273551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.877176"
                                 y3="0.665312"
                                 z3="-0.140923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.77744"
                                 y3="-0.713066"
                                 z3="0.172059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.045722"
                                 y3="1.777913"
                                 z3="-1.580727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.118423"
                                 y3="-3.086002"
                                 z3="0.53831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.781742"
                                 y3="2.49745"
                                 z3="-0.636376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.450685"
                                 y3="-2.417327"
                                 z3="0.491885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.981073"
                                 y3="-1.1542"
                                 z3="-0.064425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.568149"
                                 y3="2.291662"
                                 z3="-0.400733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.277731"
                                 y3="1.398279"
                                 z3="-1.782798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.628207"
                                 y3="-3.194665"
                                 z3="0.48773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.862666"
                                 y3="1.141618"
                                 z3="-0.18915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.047685"
                                 y3="2.348942"
                                 z3="1.224343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.688687"
                                 y3="-1.291517"
                                 z3="0.361678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.384338"
                                 y3="1.337711"
                                 z3="0.866092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                        </bondArray>
                        <formula concise="C14H12O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.14859999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12O2/c15-8-9-4-3-7-11-10-5-1-2-6-12(10)14(16)13(9)11/h1-7,14-16H,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,12,11,10,9,13,8,7,5,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3/rA:28OOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5s6;s4;s5;s6;s7;s8;s2s8;s9s12;s10;s11s15;s3;s9;s10;s11;s12;s13;s13;s14;s15;s1;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 4.447884 0.000000 1.481148 4.548055 0.000000 2.538524 3.777896 1.534915 0.000000 3.558901 4.939897 2.425711 1.426100 0.000000 2.523962 5.944487 1.529747 2.391541 2.360269 0.000000 3.552663 6.119760 2.424324 2.362083 1.481264 1.425320 0.000000 3.247893 2.499649 2.655646 1.410049 2.472178 3.780008 3.705842 0.000000 4.805096 5.158824 3.764540 2.463567 1.409596 3.742122 2.627689 2.876971 0.000000 3.213543 7.173196 2.644769 3.773808 3.696759 1.403551 2.463401 5.137301 5.026692 0.000000 4.791980 7.477105 3.760865 3.746241 2.632749 2.459659 1.410488 5.039478 3.328135 2.862179 0.000000 4.568324 2.889615 3.902542 2.424522 2.812917 4.752317 4.273543 1.422864 2.463060 6.153939 5.415761 0.000000 3.283508 1.471713 3.174439 2.565258 3.880168 4.611640 4.914803 1.526250 4.402933 5.819033 6.309443 2.561856 0.000000 5.199242 4.286936 4.327339 2.808399 2.426270 4.736699 3.860262 2.470216 1.415969 6.107683 4.720505 1.414532 3.867444 0.000000 4.538162 8.360623 3.897850 4.757254 4.279741 2.427557 2.819927 6.165303 5.417646 1.419278 2.464148 6.992321 7.035283 6.679652 0.000000 5.179660 8.488108 4.324727 4.742754 3.866930 2.809635 2.431840 6.121515 4.721513 2.461704 1.416487 6.679497 7.237930 6.094173 1.416980 0.000000 2.032653 4.668741 1.105524 2.199744 3.173647 2.193073 3.171477 3.026374 4.442584 3.019535 4.437026 4.330430 3.208694 4.893447 4.324354 4.888129 0.000000 5.681657 6.221497 4.613014 3.463512 2.188391 4.278610 2.949794 3.972526 1.095593 5.410666 3.166980 3.455064 5.498390 2.185509 5.522547 4.576321 5.305966 0.000000 3.130951 7.351799 2.929611 4.317535 4.535158 2.176870 3.458298 5.575543 5.917823 1.095504 3.957674 6.741730 5.991211 6.882424 2.191388 3.457224 3.066607 6.400452 0.000000 5.674338 7.879933 4.612134 4.285150 2.956894 3.460277 2.188522 5.426893 3.169310 3.957978 1.095833 5.523364 6.822089 4.578446 3.455139 2.183363 5.303565 2.655108 5.053475 0.000000 5.322752 2.523687 4.809625 3.412780 3.908101 5.785976 5.366350 2.169093 3.455915 7.180554 6.506566 1.095196 2.742122 2.185455 8.066508 7.774642 5.136482 4.360644 7.706967 6.578182 0.000000 2.469271 2.141159 2.790992 2.708439 4.116302 4.297621 4.882849 2.170614 4.905176 5.347533 6.287237 3.427164 1.107473 4.611265 6.652422 7.044358 2.831777 5.983496 5.359030 6.939743 3.739441 0.000000 3.879895 2.038283 3.566980 3.092550 4.365751 4.993623 5.346553 2.172974 4.884113 6.146165 6.725583 3.074498 1.104945 4.343385 7.377376 7.619363 3.260496 5.956303 6.264157 7.248985 3.156365 1.792134 0.000000 6.271487 4.912397 5.422286 3.904240 3.422172 5.770598 4.785252 3.455838 2.177285 7.118420 5.468972 2.173557 4.734506 1.095938 7.590429 6.876794 5.972794 2.512644 7.932927 5.138035 2.509705 5.558125 5.164524 0.000000 5.297437 9.322162 4.813056 5.795761 5.373748 3.422743 3.915486 7.196716 6.507394 2.182121 3.451883 8.069626 7.983081 7.775117 1.095621 2.179000 5.141364 6.573676 2.523596 4.352879 9.137727 7.522258 8.298894 8.681859 0.000000 0.992164 4.723505 2.019941 2.747959 3.518303 2.661586 3.476941 3.489723 4.678606 3.327001 4.606227 4.642525 3.737068 5.130998 4.483647 5.011465 2.862603 5.478527 3.389688 5.430992 5.422589 2.999482 4.514405 6.158999 5.250441 0.000000 6.251495 9.524950 5.419558 5.776033 4.790967 3.905448 3.426354 7.131871 5.468374 3.450041 2.177494 7.589031 8.298083 6.875514 2.177232 1.095870 5.967325 5.134168 4.357617 2.508596 8.681311 8.129090 8.677419 7.561401 2.500766 6.035756 0.000000 4.395689 0.991220 4.674444 3.882845 4.951433 5.989039 6.115183 2.710781 5.128865 7.205933 7.430870 2.999946 2.018910 4.282254 8.349778 8.444051 5.000429 6.154243 7.413171 7.807553 2.690373 2.411102 2.871388 4.875406 9.309085 4.467380 9.459760 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0718270 0.3702231 0.2815742</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= 181 181 181 181 181 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= 7260 NPrTT= 37500 LenC2= 6715 LenP2D= 22834.</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= 184 RedAO= T EigKep= 3.26D-04 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 181 181 181 181 181 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">-689.993863596370</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.064408742295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070545145925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.203202959641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.138794217347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.218539561563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015336601921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.225227853747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006688292185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.227034467433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001806613686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.227045914664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011447231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.227049974585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004059921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.227068994194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019019609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.227069022356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.227069175993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000153637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.227069258981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.227069265570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.227069265771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.227069265795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.227069265817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</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">-690.227069266</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.875215067390e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.662006680781e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.257712615229e+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=148136812.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122382 IEndB=      122382 NGot=   939524096 MDV=   794553005</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   794553005 LenY=   794518708</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=  17020 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">8.41236990e-01 -4.83151097e-01 6.44490427e-01</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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006766957 0.033338129 0.011542998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026909996 -0.000431921 0.001081802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002119264 -0.013455073 -0.010899278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016055228 -0.008458579 -0.002918639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006481770 0.013888855 -0.004000391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012485229 -0.010269754 -0.004037238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012463638 0.009359700 -0.003539877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004720002 0.005132758 -0.003580742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002219868 -0.010645168 0.002851918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006624360 0.008426623 -0.001736228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007495605 -0.007516012 0.002640257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012663259 0.004903810 -0.000654649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002847889 0.010102717 -0.008745117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002520960 -0.013470783 0.003137940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008068469 0.011635217 -0.001548599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005048725 -0.013037259 0.003293177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001538555 -0.004521249 0.002969588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002818840 -0.005074974 0.001477670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000165936 0.004295304 -0.001250426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000202649 -0.005656986 0.001445606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001531561 0.000212516 0.000073282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004832535 -0.003337547 -0.004921932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004819648 0.001119551 0.001760119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002327497 -0.003348352 0.000620710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004411766 0.001343185 0.000015404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001525150 -0.002540721 0.005382329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003948466 -0.001735496 0.000645419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000562192 -0.000258490 0.008894896</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.033338129</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007891234</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-690.234728258998</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.234801901410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073642412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.234793772742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008128668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.234806555384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012782642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.234833865641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027310257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.234833688837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000176804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.234834081402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000392565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.234834141658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.234834149889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.234834149904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.234834149936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.234834149926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-690.234834150</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">6.867913573654e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.636186864031e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.245227585173e+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=148136812.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122382 IEndB=      122382 NGot=   939524096 MDV=   794553005</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   794553005 LenY=   794518708</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=  17020 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="184">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="184">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="184">-18.771690 -18.760074 -9.967316 -9.943988 -9.922073 -9.921124 -9.920569 -9.916770 -9.915834 -9.915345 -9.915046 -9.914638 -9.914245 -9.913194 -9.912259 -9.907033 -0.936917 -0.926152 -0.812968 -0.776261 -0.729892 -0.707155 -0.686756 -0.654893 -0.632174 -0.611019 -0.573861 -0.539343 -0.535301 -0.517613 -0.479003 -0.457668 -0.448172 -0.432802 -0.422427 -0.413741 -0.402562 -0.395477 -0.387063 -0.379557 -0.378347 -0.375423 -0.342014 -0.331807 -0.324123 -0.320248 -0.314764 -0.306762 -0.287214 -0.274614 -0.260838 -0.243674 -0.233872 -0.223892 -0.217457 -0.201432 -0.074381 -0.062086 -0.036068 -0.009216 0.043224 0.045437 0.074256 0.090015 0.094865 0.107327 0.121105 0.121729 0.126202 0.126988 0.131937 0.142338 0.151134 0.169547 0.173089 0.178994 0.186654 0.190747 0.201880 0.204956 0.215170 0.218619 0.236203 0.255360 0.264439 0.267854 0.271734 0.273126 0.281959 0.292305 0.302212 0.313818 0.321856 0.325273 0.329064 0.333865 0.350340 0.358698 0.360740 0.361342 0.365814 0.375326 0.382187 0.385464 0.388768 0.396559 0.407895 0.411735 0.417579 0.430760 0.436521 0.445648 0.454569 0.462017 0.476687 0.495310 0.505743 0.516888 0.530522 0.544076 0.548297 0.569767 0.589052 0.594106 0.601490 0.618211 0.634660 0.642806 0.655193 0.670816 0.705113 0.712218 0.726693 0.735155 0.791523 0.800637 0.813675 0.841982 0.850129 0.867990 0.875781 0.919719 0.924610 0.937349 0.959676 0.975404 0.982381 0.996584 0.998797 1.021523 1.065840 1.069847 1.129562 1.145901 1.151756 1.160939 1.186548 1.199724 1.222922 1.239082 1.257012 1.264830 1.330920 1.425544 1.438614 1.467967 1.635306 1.659507 22.262527 22.449206 22.525686 22.564549 22.581220 22.612360 22.614418 22.648060 22.665090 22.702185 22.728734 22.737101 22.793047 22.820890 41.483781 41.489115</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="184">29.118544 29.119011 15.958333 15.958417 15.952395 15.952064 15.953736 15.951908 15.955972 15.951547 15.954786 15.954775 15.956173 15.955780 15.954749 15.954690 2.509460 2.541386 1.530178 1.505530 1.547490 1.637063 1.632497 1.681212 1.672972 1.607170 1.505734 1.501578 1.504505 1.512707 1.253138 1.530719 1.198673 1.544461 1.425321 1.268672 1.357953 1.326279 1.295378 1.423521 1.332013 1.445542 1.087715 1.511280 1.467303 1.091949 1.517645 1.537971 1.966504 2.034807 1.114973 1.745520 1.398347 1.699215 1.932656 1.395763 1.465891 1.387308 1.496724 1.504778 1.580395 1.479954 1.519938 1.250978 1.271385 1.337726 1.721633 1.442199 1.481780 1.299612 1.334955 1.392179 1.295950 1.429895 1.549461 1.617271 1.653115 1.710556 1.464097 1.523806 1.175652 1.086480 1.233987 1.688296 1.359421 1.721376 1.301980 1.606273 1.368988 1.262117 1.419868 1.740491 1.417510 1.860781 1.407603 1.440868 1.851315 1.607364 1.918695 1.975195 1.905241 1.548851 1.591562 1.908409 1.916702 1.754674 1.505202 1.938468 2.119088 1.952399 2.291832 1.837309 2.078266 2.083219 1.589854 2.156468 1.699848 1.984557 1.747014 2.000081 1.983391 1.948667 1.978204 2.324521 3.183185 2.169012 2.527708 3.362984 2.517324 2.631364 2.635801 2.779973 2.329322 2.119566 2.656860 2.566570 2.683892 2.482746 3.032512 3.113860 2.453970 2.971830 2.903947 2.886715 2.847984 2.822311 3.026442 2.968816 2.932349 2.998142 2.612472 2.688718 2.639166 2.835085 2.717707 2.656879 2.723951 2.852794 2.924611 2.857687 2.925877 2.860696 2.950158 3.118040 2.899143 2.920257 4.771388 4.815561 57.412640 57.407504 57.409945 57.408951 57.402328 57.400654 57.404269 57.409536 57.398909 57.390816 57.393044 57.403355 57.387274 57.386935 105.851255 105.849743</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.867913573654D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT791.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-15T18:13:40.000+01:00</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 O C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.424308 -0.431538 -0.326548 0.009321 0.207093 0.226922 0.156844 0.229792 -0.434529 -0.417004 -0.398026 -0.391509 -0.458939 -0.217443 -0.235396 -0.236304 0.248650 0.247081 0.264462 0.247011 0.277440 0.249481 0.230542 0.231214 0.232807 0.343736 0.231782 0.337366</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="51">-9.92112 -9.92057 -9.91677 -9.91583 -9.91535 -9.91505 -9.91464 -9.91425 -9.91319 -9.91226 -9.90703 -0.93692 -0.92615 -0.81297 -0.77626 -0.72989 -0.70716 -0.68676 -0.65489 -0.63217 -0.61102 -0.57386 -0.53934 -0.53530 -0.51761 -0.47900 -0.45767 -0.44817 -0.43280 -0.42243 -0.41374 -0.40256 -0.39548 -0.38706 -0.37956 -0.37835 -0.37542 -0.34201 -0.33181 -0.32412 -0.32025 -0.31476 -0.30676 -0.28721 -0.27461 -0.26084 -0.24367 -0.23387 -0.22389 -0.21746 -0.20143</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="128">-0.07438 -0.06209 -0.03607 -0.00922 0.04322 0.04544 0.07426 0.09002 0.09486 0.10733 0.12110 0.12173 0.12620 0.12699 0.13194 0.14234 0.15113 0.16955 0.17309 0.17899 0.18665 0.19075 0.20188 0.20496 0.21517 0.21862 0.23620 0.25536 0.26444 0.26785 0.27173 0.27313 0.28196 0.29231 0.30221 0.31382 0.32186 0.32527 0.32906 0.33386 0.35034 0.35870 0.36074 0.36134 0.36581 0.37533 0.38219 0.38546 0.38877 0.39656 0.40789 0.41173 0.41758 0.43076 0.43652 0.44565 0.45457 0.46202 0.47669 0.49531 0.50574 0.51689 0.53052 0.54408 0.54830 0.56977 0.58905 0.59411 0.60149 0.61821 0.63466 0.64281 0.65519 0.67082 0.70511 0.71222 0.72669 0.73516 0.79152 0.80064 0.81368 0.84198 0.85013 0.86799 0.87578 0.91972 0.92461 0.93735 0.95968 0.97540 0.98238 0.99658 0.99880 1.02152 1.06584 1.06985 1.12956 1.14590 1.15176 1.16094 1.18655 1.19972 1.22292 1.23908 1.25701 1.26483 1.33092 1.42554 1.43861 1.46797 1.63531 1.65951 22.26253 22.44921 22.52569 22.56455 22.58122 22.61236 22.61442 22.64806 22.66509 22.70219 22.72873 22.73710 22.79305 22.82089 41.48378 41.48912</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="184">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                               size="184">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|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="184">1.13239 0.85943 0.94957 0.91085 1.33103 1.10058 0.99337 0.54652 0.39829 0.21430 1.13237 0.85948 0.94872 0.90472 1.05692 1.35636 1.01826 0.36976 0.55635 0.23711 1.17440 0.81389 0.73231 0.66057 0.88394 0.79978 0.88007 0.10316 0.08845 0.20045 1.17434 0.81365 0.74627 0.46722 0.92303 0.88808 0.78772 -0.05457 0.03466 0.19305 1.17435 0.81372 0.75406 0.44765 0.90391 0.92417 0.77978 -0.08481 -0.12558 0.19997 1.17436 0.81374 0.75212 0.42062 0.91094 0.90556 0.77987 -0.07146 -0.08994 0.18835 1.17436 0.81372 0.75382 0.45635 0.91685 0.91233 0.77780 -0.07293 -0.08820 0.19659 1.17439 0.81380 0.75264 0.44650 0.91914 0.90239 0.76496 -0.08928 -0.10382 0.20843 1.17435 0.81404 0.74883 0.55686 0.92160 0.92331 0.77620 0.12099 0.14239 0.24072 1.17437 0.81402 0.75076 0.56811 0.91522 0.94002 0.76209 0.03165 0.21244 0.23515 1.17436 0.81403 0.74973 0.55312 0.91291 0.93263 0.77291 0.03908 0.19645 0.24090 1.17438 0.81403 0.75086 0.56264 0.95151 0.89456 0.76572 0.20909 0.02723 0.23830 1.17435 0.81416 0.73705 0.66974 0.75001 0.93397 0.92133 0.08405 0.16108 0.20728 1.17442 0.81412 0.75566 0.52406 0.91644 0.92479 0.75927 -0.01595 0.12693 0.23653 1.17442 0.81416 0.75561 0.52522 0.93166 0.90537 0.76361 0.12178 0.00821 0.23354 1.17443 0.81413 0.75633 0.52707 0.92924 0.90982 0.75936 0.09792 0.02731 0.23529 0.51169 0.23875 0.51589 0.24202 0.51456 0.22450 0.51581 0.24281 0.51163 0.21590 0.51085 0.23594 0.51309 0.25196 0.51576 0.25635 0.51547 0.25475 0.48681 0.17170 0.51567 0.25585 0.48947 0.17340</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 O C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.436328 -0.440053 -0.337024 0.026555 0.212783 0.215851 0.159315 0.210846 -0.419294 -0.403833 -0.386122 -0.388321 -0.453013 -0.216265 -0.233565 -0.230884 0.249561 0.242086 0.260933 0.241378 0.272469 0.253205 0.234951 0.227887 0.229776 0.341496 0.228481 0.337132</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">8.85186322e-01 -5.53070671e-01 6.16032640e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.2499 -1.4058 1.5658</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0806</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-94.5758 -90.2720 -91.5188</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.9252 -4.6992 -0.4876</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.4536 1.8502 0.6034 3.9252 -4.6992 -0.4876</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">124.7912 -57.3532 25.5802 19.9338 -28.6126 38.9090 -8.6962 11.0285 19.6369 -10.5011</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3710.2393 -1261.9604 -178.3689 167.3738 -170.8000 63.2379 63.9659 -32.1102 86.4797 -772.0368 -632.9055 -226.8788 40.4697 -30.4681 -14.9857</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">-690.2348341</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.01E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.543E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.8241856,1.3755794,0.4486061,2.9183115,-3.4937288,-0.3625333</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H12O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.8851863 -0.5530707 0.6160326</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="-0.21201097"
                        y3="2.58881298"
                        z3="0.27573903">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000107940 0.000409196 0.000655106</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000401141 0.000181398 0.000416372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000265332 -0.001250417 -0.000994258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000038738 0.000540939 0.000069969</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000071886 -0.000307787 0.000063227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000210324 0.000517491 0.000146018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000064205 -0.000235821 0.000066516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000207829 -0.000007038 -0.000062791</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000010264 -0.000045654 -0.000002264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000157546 0.000001978 -0.000022006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000033471 -0.000064730 0.000063563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000010350 0.000080668 -0.000062109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000792832 -0.000111991 -0.000039292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000060332 -0.000007979 -0.000009110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000031926 0.000034718 -0.000014406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000033885 -0.000017863 0.000016332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000039188 0.000279402 0.000089375</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000004081 0.000075656 -0.000004123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000089684 -0.000063428 -0.000002420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000052137 0.000073587 -0.000024561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000070596 -0.000092080 0.000016368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000108815 -0.000055376 -0.000032722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000136173 -0.000017588 0.000041653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000044162 0.000034295 -0.000008752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000021144 -0.000096845 0.000023943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000007553 0.000107233 -0.000094038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000033606 0.000069668 -0.000032374</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000112691 -0.000031633 -0.000263215</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.45748382"
                        y3="1.32343531"
                        z3="-0.12232235"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.06979667"
                        y3="1.39260427"
                        z3="-0.55098183"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.85488768"
                        y3="0.19729695"
                        z3="-0.28235153"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.07890435"
                        y3="-0.9588121"
                        z3="0.02590734"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.46010661"
                        y3="0.79603512"
                        z3="-0.32455554"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.35490069"
                        y3="-0.5877328"
                        z3="0.00048962"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.26321049"
                        y3="0.14383403"
                        z3="-0.32714331"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.70491467"
                        y3="-2.19085384"
                        z3="0.30365806"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.70970214"
                        y3="1.43121162"
                        z3="-0.39538732"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.5150918"
                        y3="-1.35137782"
                        z3="0.24601083"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.88756373"
                        y3="-1.10094761"
                        z3="-0.03517781"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.10137371"
                        y3="1.36589677"
                        z3="-0.6924993"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.11941314"
                        y3="-2.24791373"
                        z3="0.273551"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.87717555"
                        y3="0.66531184"
                        z3="-0.14092303"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.77744046"
                        y3="-0.71306633"
                        z3="0.17205914"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.04572173"
                        y3="1.77791278"
                        z3="-1.58072707"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.11842322"
                        y3="-3.08600206"
                        z3="0.53830975"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.78174165"
                        y3="2.49744993"
                        z3="-0.63637621"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.45068486"
                        y3="-2.41732723"
                        z3="0.49188482"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.981073"
                        y3="-1.15419972"
                        z3="-0.06442531"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.56814871"
                        y3="2.29166187"
                        z3="-0.40073304"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.27773075"
                        y3="1.39827882"
                        z3="-1.78279837"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.62820656"
                        y3="-3.1946646"
                        z3="0.48773036"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.86266564"
                        y3="1.14161849"
                        z3="-0.18914972"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.04768498"
                        y3="2.34894199"
                        z3="1.22434277"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.68868705"
                        y3="-1.29151727"
                        z3="0.36167755"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.38433758"
                        y3="1.33771134"
                        z3="0.86609248"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.14859999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H12O2/c15-8-9-4-3-7-11-10-5-1-2-6-12(10)14(16)13(9)11/h1-7,14-16H,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,12,11,10,9,13,8,7,5,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3/rA:28OOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5s6;s4;s5;s6;s7;s8;s2s8;s9s12;s10;s11s15;s3;s9;s10;s11;s12;s13;s13;s14;s15;s1;s16;s2;/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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000252771</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H12O2)]</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="-0.21201"
                        y3="2.58881"
                        z3="0.27574"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.45748"
                        y3="1.32344"
                        z3="-0.12232"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.0698"
                        y3="1.3926"
                        z3="-0.55098"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.85489"
                        y3="0.1973"
                        z3="-0.28235"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.0789"
                        y3="-0.95881"
                        z3="0.02591"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.46011"
                        y3="0.79604"
                        z3="-0.32456"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.3549"
                        y3="-0.58773"
                        z3="0.00049"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.26321"
                        y3="0.14383"
                        z3="-0.32714"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.70492"
                        y3="-2.19085"
                        z3="0.30366"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.7097"
                        y3="1.43121"
                        z3="-0.39539"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.51509"
                        y3="-1.35138"
                        z3="0.24601"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.88756"
                        y3="-1.10095"
                        z3="-0.03518"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.10137"
                        y3="1.3659"
                        z3="-0.6925"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.11941"
                        y3="-2.24791"
                        z3="0.27355"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.87718"
                        y3="0.66531"
                        z3="-0.14092"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.77744"
                        y3="-0.71307"
                        z3="0.17206"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.04572"
                        y3="1.77791"
                        z3="-1.58073"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.11842"
                        y3="-3.0860"
                        z3="0.53831"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.78174"
                        y3="2.49745"
                        z3="-0.63638"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.45069"
                        y3="-2.41733"
                        z3="0.49189"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.98107"
                        y3="-1.1542"
                        z3="-0.06443"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.56815"
                        y3="2.29166"
                        z3="-0.40073"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.27773"
                        y3="1.39828"
                        z3="-1.7828"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.62821"
                        y3="-3.19467"
                        z3="0.48773"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.86267"
                        y3="1.14162"
                        z3="-0.18915"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.04769"
                        y3="2.34894"
                        z3="1.22434"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.68869"
                        y3="-1.29152"
                        z3="0.36168"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.38434"
                        y3="1.33771"
                        z3="0.86609"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
               </bondArray>
               <formula concise="C14H12O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.14859999999993</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/C14H12O2/c15-8-9-4-3-7-11-10-5-1-2-6-12(10)14(16)13(9)11/h1-7,14-16H,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,12,11,10,9,13,8,7,5,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3/rA:28OOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5s6;s4;s5;s6;s7;s8;s2s8;s9s12;s10;s11s15;s3;s9;s10;s11;s12;s13;s13;s14;s15;s1;s16;s2;/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-24796.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=000252771-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000252771</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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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">0.001300 0.000264 0.028828 0.007417</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.082623e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1013.9330549198</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">432</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">56</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="-0.212011"
                                 y3="2.588813"
                                 z3="0.275739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.457484"
                                 y3="1.323435"
                                 z3="-0.122322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.069797"
                                 y3="1.392604"
                                 z3="-0.550982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.854888"
                                 y3="0.197297"
                                 z3="-0.282352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.078904"
                                 y3="-0.958812"
                                 z3="0.025907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.460107"
                                 y3="0.796035"
                                 z3="-0.324556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.354901"
                                 y3="-0.587733"
                                 z3="0.00049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.26321"
                                 y3="0.143834"
                                 z3="-0.327143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.704915"
                                 y3="-2.190854"
                                 z3="0.303658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.709702"
                                 y3="1.431212"
                                 z3="-0.395387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.515092"
                                 y3="-1.351378"
                                 z3="0.246011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.887564"
                                 y3="-1.100948"
                                 z3="-0.035178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.101374"
                                 y3="1.365897"
                                 z3="-0.692499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.119413"
                                 y3="-2.247914"
                                 z3="0.273551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.877176"
                                 y3="0.665312"
                                 z3="-0.140923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.77744"
                                 y3="-0.713066"
                                 z3="0.172059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.045722"
                                 y3="1.777913"
                                 z3="-1.580727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.118423"
                                 y3="-3.086002"
                                 z3="0.53831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.781742"
                                 y3="2.49745"
                                 z3="-0.636376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.450685"
                                 y3="-2.417327"
                                 z3="0.491885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.981073"
                                 y3="-1.1542"
                                 z3="-0.064425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.568149"
                                 y3="2.291662"
                                 z3="-0.400733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.277731"
                                 y3="1.398279"
                                 z3="-1.782798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.628207"
                                 y3="-3.194665"
                                 z3="0.48773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.862666"
                                 y3="1.141618"
                                 z3="-0.18915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.047685"
                                 y3="2.348942"
                                 z3="1.224343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.688687"
                                 y3="-1.291517"
                                 z3="0.361678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.384338"
                                 y3="1.337711"
                                 z3="0.866092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                        </bondArray>
                        <formula concise="C14H12O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.14859999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12O2/c15-8-9-4-3-7-11-10-5-1-2-6-12(10)14(16)13(9)11/h1-7,14-16H,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,12,11,10,9,13,8,7,5,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3/rA:28OOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5s6;s4;s5;s6;s7;s8;s2s8;s9s12;s10;s11s15;s3;s9;s10;s11;s12;s13;s13;s14;s15;s1;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 4.447884 0.000000 1.481148 4.548055 0.000000 2.538524 3.777895 1.534915 0.000000 3.558901 4.939897 2.425710 1.426101 0.000000 2.523962 5.944488 1.529747 2.391541 2.360268 0.000000 3.552664 6.119760 2.424324 2.362084 1.481264 1.425320 0.000000 3.247893 2.499650 2.655645 1.410048 2.472178 3.780008 3.705841 0.000000 4.805096 5.158824 3.764540 2.463567 1.409597 3.742122 2.627689 2.876971 0.000000 3.213543 7.173196 2.644768 3.773808 3.696759 1.403551 2.463401 5.137300 5.026692 0.000000 4.791981 7.477106 3.760865 3.746242 2.632749 2.459659 1.410488 5.039478 3.328136 2.862180 0.000000 4.568325 2.889615 3.902543 2.424522 2.812918 4.752318 4.273543 1.422865 2.463059 6.153940 5.415762 0.000000 3.283508 1.471713 3.174439 2.565257 3.880168 4.611641 4.914803 1.526251 4.402933 5.819033 6.309443 2.561857 0.000000 5.199242 4.286937 4.327339 2.808400 2.426270 4.736699 3.860262 2.470216 1.415969 6.107684 4.720505 1.414532 3.867445 0.000000 4.538162 8.360624 3.897850 4.757254 4.279741 2.427557 2.819927 6.165303 5.417647 1.419278 2.464149 6.992322 7.035284 6.679652 0.000000 5.179660 8.488108 4.324726 4.742754 3.866929 2.809634 2.431839 6.121514 4.721513 2.461704 1.416486 6.679497 7.237930 6.094172 1.416980 0.000000 2.032653 4.668741 1.105524 2.199744 3.173647 2.193073 3.171478 3.026374 4.442584 3.019535 4.437026 4.330431 3.208694 4.893447 4.324355 4.888129 0.000000 5.681657 6.221497 4.613014 3.463513 2.188391 4.278610 2.949794 3.972526 1.095593 5.410666 3.166980 3.455064 5.498390 2.185509 5.522547 4.576321 5.305966 0.000000 3.130952 7.351799 2.929611 4.317536 4.535158 2.176870 3.458298 5.575542 5.917824 1.095504 3.957674 6.741731 5.991212 6.882424 2.191387 3.457224 3.066608 6.400452 0.000000 5.674338 7.879933 4.612133 4.285150 2.956894 3.460277 2.188521 5.426892 3.169311 3.957979 1.095833 5.523364 6.822090 4.578446 3.455139 2.183363 5.303566 2.655108 5.053475 0.000000 5.322752 2.523687 4.809625 3.412780 3.908102 5.785977 5.366350 2.169093 3.455915 7.180554 6.506567 1.095195 2.742123 2.185456 8.066508 7.774641 5.136482 4.360644 7.706967 6.578182 0.000000 2.469271 2.141159 2.790993 2.708439 4.116302 4.297621 4.882849 2.170615 4.905177 5.347533 6.287238 3.427165 1.107473 4.611266 6.652423 7.044358 2.831777 5.983496 5.359031 6.939743 3.739441 0.000000 3.879895 2.038283 3.566980 3.092550 4.365751 4.993624 5.346554 2.172974 4.884113 6.146165 6.725584 3.074499 1.104944 4.343385 7.377377 7.619362 3.260496 5.956303 6.264158 7.248985 3.156366 1.792134 0.000000 6.271488 4.912397 5.422286 3.904240 3.422173 5.770598 4.785253 3.455838 2.177285 7.118420 5.468972 2.173557 4.734507 1.095939 7.590430 6.876794 5.972795 2.512644 7.932927 5.138036 2.509705 5.558125 5.164525 0.000000 5.297437 9.322163 4.813056 5.795762 5.373748 3.422743 3.915486 7.196716 6.507395 2.182121 3.451883 8.069627 7.983082 7.775117 1.095620 2.179000 5.141365 6.573676 2.523596 4.352878 9.137727 7.522259 8.298895 8.681860 0.000000 0.992165 4.723505 2.019941 2.747960 3.518304 2.661587 3.476942 3.489722 4.678607 3.327001 4.606227 4.642526 3.737068 5.130999 4.483648 5.011464 2.862603 5.478527 3.389688 5.430991 5.422589 2.999482 4.514405 6.158999 5.250442 0.000000 6.251495 9.524950 5.419557 5.776034 4.790966 3.905447 3.426353 7.131871 5.468374 3.450041 2.177493 7.589031 8.298083 6.875514 2.177232 1.095870 5.967325 5.134168 4.357617 2.508596 8.681311 8.129090 8.677419 7.561402 2.500765 6.035756 0.000000 4.395689 0.991220 4.674444 3.882845 4.951433 5.989039 6.115183 2.710781 5.128865 7.205933 7.430870 2.999946 2.018910 4.282254 8.349779 8.444050 5.000429 6.154243 7.413171 7.807553 2.690373 2.411102 2.871387 4.875406 9.309085 4.467381 9.459760 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H12O2</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="0.147501"
                                 y3="-2.395175"
                                 z3="0.66895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.347984"
                                 y3="-1.014652"
                                 z3="0.185451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.162988"
                                 y3="-1.323405"
                                 z3="-0.305065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.708489"
                                 y3="-0.066841"
                                 z3="-0.172631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.118343"
                                 y3="1.085524"
                                 z3="-0.023751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.579997"
                                 y3="-0.761304"
                                 z3="-0.177573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.535735"
                                 y3="0.655249"
                                 z3="-0.026064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.114294"
                                 y3="0.038783"
                                 z3="-0.20075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.453129"
                                 y3="2.367301"
                                 z3="0.108272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.802104"
                                 y3="-1.451434"
                                 z3="-0.188978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.729768"
                                 y3="1.394866"
                                 z3="0.103278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.683311"
                                 y3="1.334885"
                                 z3="-0.056243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.007033"
                                 y3="-1.183483"
                                 z3="-0.397029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.864651"
                                 y3="2.478568"
                                 z3="0.094372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.003691"
                                 y3="-0.708773"
                                 z3="-0.051164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.964427"
                                 y3="0.700714"
                                 z3="0.08896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.010602"
                                 y3="-1.828349"
                                 z3="-1.276658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.172662"
                                 y3="3.259643"
                                 z3="0.219787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.827395"
                                 y3="-2.541387"
                                 z3="-0.296179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.712195"
                                 y3="2.484823"
                                 z3="0.215237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.774291"
                                 y3="1.429224"
                                 z3="-0.074054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.504172"
                                 y3="-2.087145"
                                 z3="-0.000766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.20774"
                                 y3="-1.343525"
                                 z3="-1.471741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.331491"
                                 y3="3.464776"
                                 z3="0.197015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.968625"
                                 y3="-1.227682"
                                 z3="-0.055658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.046247"
                                 y3="-2.046501"
                                 z3="1.577398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.901354"
                                 y3="1.260077"
                                 z3="0.190017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.254377"
                                 y3="-0.90924"
                                 z3="1.166595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                        </bondArray>
                        <formula concise="C14H12O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.14859999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12O2/c15-8-9-4-3-7-11-10-5-1-2-6-12(10)14(16)13(9)11/h1-7,14-16H,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,12,11,10,9,13,8,7,5,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3/rA:28OOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5s6;s4;s5;s6;s7;s8;s2s8;s9s12;s10;s11s15;s3;s9;s10;s11;s12;s13;s13;s14;s15;s1;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0718269 0.3702231 0.2815742</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= 7260 NPrTT= 37500 LenC2= 6715 LenP2D= 22834.</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= 184 RedAO= T EigKep= 3.26D-04 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 181 181 181 181 181 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">-690.018602690367</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.077997799115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059395108748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.206585877220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.128588078105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.223865973763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017280096543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.232637750248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008771776485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.234676748157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002038997909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.234689481429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012733272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.234695782529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006301100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.234844004098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000148221569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.234844162149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000158051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.234844286215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000124066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.234844484131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000197916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.234844492690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.234844492913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.234844492947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.234844492959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-690.234844493</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.867913945591e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.636187009992e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.245227716021e+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=148137116.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122686 IEndB=      122686 NGot=   939524096 MDV=   794552701</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   794552701 LenY=   794518404</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=  17020 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= 939523628 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=148022780.</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= 17020 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= 8.24D-15 1.15D-09 XBig12= 5.52D+02 1.38D+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= 8.24D-15 1.15D-09 XBig12= 7.44D+01 2.33D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 8.24D-15 1.15D-09 XBig12= 4.48D-01 6.90D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 8.24D-15 1.15D-09 XBig12= 1.96D-04 1.34D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">62 vectors produced by pass 4 Test12= 8.24D-15 1.15D-09 XBig12= 3.65D-08 2.52D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 8.24D-15 1.15D-09 XBig12= 5.70D-12 4.19D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.24D-15 1.15D-09 XBig12= 2.41D-15 4.13D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 408 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 158.42 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">231.841 10.096 166.317 -1.574 7.402 77.110</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">432.542 18.067 356.223 -6.183 22.680 125.510</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">PT1584.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-15T18:20:34.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-18.77170 -18.76007 -9.96731 -9.94399 -9.92207 -9.92113 -9.92057 -9.91676 -9.91583 -9.91535 -9.91504 -9.91463 -9.91424 -9.91319 -9.91226 -9.90704 -0.93692 -0.92615 -0.81297 -0.77626 -0.72989 -0.70715 -0.68676 -0.65489 -0.63217 -0.61102 -0.57386 -0.53934 -0.53530 -0.51761 -0.47900 -0.45767 -0.44817 -0.43280 -0.42243 -0.41374 -0.40256 -0.39548 -0.38706 -0.37956 -0.37835 -0.37542 -0.34201 -0.33180 -0.32412 -0.32024 -0.31476 -0.30676 -0.28721 -0.27461 -0.26084 -0.24368 -0.23387 -0.22389 -0.21745 -0.20143</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="128">-0.07438 -0.06208 -0.03607 -0.00921 0.04323 0.04544 0.07426 0.09004 0.09487 0.10733 0.12111 0.12173 0.12621 0.12700 0.13194 0.14234 0.15114 0.16955 0.17309 0.17900 0.18666 0.19075 0.20188 0.20496 0.21516 0.21863 0.23620 0.25540 0.26449 0.26787 0.27176 0.27317 0.28196 0.29234 0.30221 0.31382 0.32186 0.32528 0.32908 0.33387 0.35036 0.35869 0.36075 0.36134 0.36585 0.37532 0.38218 0.38546 0.38877 0.39656 0.40793 0.41176 0.41761 0.43078 0.43653 0.44565 0.45458 0.46201 0.47673 0.49531 0.50573 0.51689 0.53052 0.54408 0.54829 0.56977 0.58903 0.59408 0.60149 0.61819 0.63466 0.64281 0.65520 0.67082 0.70510 0.71221 0.72666 0.73516 0.79152 0.80063 0.81366 0.84197 0.85012 0.86799 0.87577 0.91972 0.92460 0.93736 0.95972 0.97542 0.98237 0.99660 0.99884 1.02152 1.06586 1.06986 1.12959 1.14592 1.15177 1.16094 1.18655 1.19972 1.22293 1.23908 1.25701 1.26482 1.33091 1.42556 1.43861 1.46796 1.63531 1.65952 22.26253 22.44921 22.52569 22.56455 22.58122 22.61236 22.61442 22.64806 22.66509 22.70219 22.72874 22.73710 22.79305 22.82089 41.48378 41.48911</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 O C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.436333 -0.440058 -0.336923 0.026440 0.212593 0.215829 0.159554 0.210661 -0.419243 -0.403875 -0.386155 -0.388213 -0.452902 -0.216202 -0.233559 -0.230907 0.249524 0.242069 0.260946 0.241391 0.272479 0.253200 0.234931 0.227868 0.229761 0.341504 0.228482 0.337138</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O O C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.094829 -0.102920 -0.087399 0.026440 0.212593 0.215829 0.159554 0.210661 -0.177174 -0.142929 -0.144764 -0.115734 0.035229 0.011666 -0.003798 -0.002425</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">-9.19054733e-01 5.88142586e-01 5.27472403e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.31840846e+02 1.00961945e+01 1.66317454e+02 -1.57360975e+00 7.40203123e+00 7.71102033e+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">0.0003 0.0003 0.0004 4.2004 6.3919 9.0156 47.7821 85.2705 108.0995</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">47.7610 85.2588 108.0939 125.8143 148.6087 192.1369 211.1044 254.7264 302.3135 313.5353 352.7982 379.4796 385.8580 421.8798 438.2160 493.6228 524.4519 554.3426 572.7135 601.3368 614.3959 647.6560 700.7029 743.2780 746.4948 769.4663 811.8526 818.7225 832.8009 867.9640 886.6106 915.8156 954.3542 958.6727 960.4850 983.7948 989.6060 991.9812 1020.0607 1058.7077 1067.8014 1108.9425 1162.1744 1169.1578 1174.5781 1180.8597 1191.5726 1198.3677 1205.5010 1239.0583 1276.5438 1301.7675 1328.2007 1352.0867 1357.5402 1380.3063 1396.0768 1434.3194 1449.0514 1462.9994 1473.8523 1485.4802 1595.9185 1603.7050 1609.7894 1619.3737 2988.2318 3025.9940 3052.0886 3125.0125 3127.0008 3134.9191 3143.7180 3146.7001 3160.8475 3163.2561 3543.8904 3554.3057</array>
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               <property>
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   </module>
</module>
