<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000285901</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Mar-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="1.24554"
                        y3="-1.16891"
                        z3="0.6807"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.79312"
                        y3="-1.94743"
                        z3="0.79964"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.2521"
                        y3="-3.31437"
                        z3="0.23173"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.11825"
                        y3="-0.15034"
                        z3="-0.6800"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.34439"
                        y3="0.65147"
                        z3="-1.19753"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.81143"
                        y3="-1.28732"
                        z3="-1.68946"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.8783"
                        y3="1.67949"
                        z3="-0.18847"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.62117"
                        y3="-0.76062"
                        z3="0.6631"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.11869"
                        y3="0.69317"
                        z3="-0.44903"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.19986"
                        y3="1.05638"
                        z3="1.17603"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.00987"
                        y3="0.25217"
                        z3="1.7134"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.60693"
                        y3="-1.86234"
                        z3="-1.62206"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.23514"
                        y3="0.14961"
                        z3="0.21801"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.22964"
                        y3="2.01812"
                        z3="-0.89217"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.02675"
                        y3="-2.23014"
                        z3="-0.22784"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.3956"
                        y3="0.8935"
                        z3="0.51349"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.37358"
                        y3="2.77571"
                        z3="-0.62396"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.44237"
                        y3="2.22799"
                        z3="0.08732"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.53362"
                        y3="0.28141"
                        z3="1.25418"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.15478"
                        y3="-0.06247"
                        z3="-1.45221"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.08496"
                        y3="1.15949"
                        z3="-2.14599"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.98649"
                        y3="-0.92534"
                        z3="-2.72208"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.54128"
                        y3="-2.11335"
                        z3="-1.52062"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.78699"
                        y3="2.1585"
                        z3="-0.60226"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.14215"
                        y3="2.49685"
                        z3="-0.05137"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.0887"
                        y3="0.39857"
                        z3="1.09679"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.47276"
                        y3="1.84801"
                        z3="1.89998"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.27244"
                        y3="-0.25954"
                        z3="2.6611"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.15389"
                        y3="0.91493"
                        z3="1.95109"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.33825"
                        y3="-1.14792"
                        z3="-2.05981"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.66186"
                        y3="-2.77395"
                        z3="-2.25986"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.58258"
                        y3="2.47703"
                        z3="-1.45617"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.42995"
                        y3="3.80612"
                        z3="-0.97353"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.32223"
                        y3="2.83227"
                        z3="0.30405"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.46226"
                        y3="0.30729"
                        z3="0.66868"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.72335"
                        y3="0.80485"
                        z3="2.20217"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.33634"
                        y3="-0.77484"
                        z3="1.51114"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
               </bondArray>
               <formula concise="C16H18O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.16939999999988</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/C16H18O3/c1-11-5-4-6-12-15(11)19-14(18)8-10-16(12)9-3-2-7-13(16)17/h4-6H,2-3,7-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,10,7,17,18,14,11,12,5,6,16,9,8,15,13,4,2,3,1/CRV:4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:37OO1O1CCCCC3C3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s4;s4;s7;s8s10;s6;s1s9;s9;s1s3s12;s13;s14;s16s17;s16;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s14;s17;s18;s19;s19;s19;/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-6331.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=000285901.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">000285901</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 12 13 14 14 16 16 17 17 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">13 15 8 15 5 6 8 9 7 20 21 12 22 23 10 24 25 11 13 14 11 26 27 28 29 15 30 31 16 17 32 18 19 18 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.3974 1.414 1.2069 1.199 1.5538 1.5511 1.5586 1.5149 1.5363 1.1096 1.1068 1.532 1.1081 1.1151 1.5341 1.1074 1.1085 1.51 1.4096 1.4015 1.5335 1.1086 1.1069 1.1086 1.1083 1.5018 1.1121 1.1139 1.4097 1.398 1.0901 1.4017 1.4894 1.3958 1.0896 1.0892 1.0981 1.0994 1.1048</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="73">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">13 5 5 5 6 6 8 4 4 4 7 7 20 4 4 4 12 12 22 5 5 5 10 10 24 2 2 4 4 4 13 7 7 7 11 11 26 8 8 8 10 10 28 6 6 6 15 15 30 1 1 9 9 9 17 1 1 3 13 13 18 14 14 18 16 16 17 16 16 16 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">15 6 8 9 8 9 9 7 20 21 20 21 21 12 22 23 22 23 23 10 24 25 24 25 25 4 11 11 13 14 14 11 26 27 26 27 27 10 28 29 28 29 29 15 30 31 30 31 31 9 16 16 17 32 32 3 12 12 18 19 19 18 33 33 17 34 34 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">119.6199 108.5176 103.5592 114.0664 109.7328 110.2347 110.4941 113.6281 108.7083 109.7147 109.1158 109.7054 105.6541 115.4449 109.6189 108.3594 108.0516 108.7391 106.24 112.66 109.2197 110.1118 109.6354 109.1889 105.7942 121.9018 122.9699 114.8239 120.2759 122.8775 116.8387 111.2247 110.2118 110.0542 109.6357 109.7051 105.8687 107.9247 110.2431 110.5761 110.9678 111.1536 105.9978 113.0534 110.5103 109.126 109.811 108.502 105.5401 121.7652 114.9846 123.2098 121.0927 120.1702 118.737 113.7851 117.1254 129.0399 117.7835 121.0872 121.1292 120.7755 119.5551 119.6693 120.1979 119.6485 120.1498 111.7964 111.4083 111.8467 107.6131 107.3103 106.5863</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="112">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">15 15 13 13 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 6 6 9 9 5 5 6 6 8 8 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 2 2 2 4 4 4 4 4 14 14 4 4 13 13 7 7 7 26 26 26 27 27 27 6 6 30 30 31 31 1 1 9 9 9 9 32 32 13 13 19 19 13 13 13 18 18 18 14 14 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">13 13 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="112">9 16 3 12 7 20 21 7 20 21 7 20 21 12 22 23 12 22 23 12 22 23 2 11 2 11 2 11 13 14 13 14 13 14 10 24 25 10 24 25 10 24 25 15 30 31 15 30 31 15 30 31 11 26 27 11 26 27 11 26 27 10 28 29 10 28 29 1 16 1 16 17 32 17 32 8 28 29 8 28 29 8 28 29 1 3 1 3 1 3 18 19 18 19 18 33 18 33 17 34 17 34 35 36 37 35 36 37 16 34 16 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="112">57.4754 -124.7642 169.5299 -8.1435 171.6129 49.909 -65.1764 55.058 -66.646 178.2686 -65.0842 173.2119 58.1265 159.5952 37.3253 -78.2131 -87.8964 149.8336 34.2952 34.0172 -88.2528 156.2088 111.9728 -61.8674 -3.7229 -177.563 -125.4815 60.6784 169.7998 -11.258 -67.8331 111.1091 53.6289 -127.4289 -54.174 -176.2594 67.9792 67.303 -54.7824 -170.5438 -177.3897 60.5249 -55.2366 49.681 -73.8552 170.5192 172.7842 49.248 -66.3776 -72.3074 164.1563 48.5308 51.9724 -69.8394 173.7642 173.8229 52.0111 -64.3853 -70.6997 167.4885 51.0921 -110.3264 11.0158 127.9007 63.4401 -175.2178 -58.3329 0.2154 -177.3582 -178.789 3.6374 178.081 -1.9128 -2.9428 177.0634 -54.7713 -175.662 66.6437 67.375 -53.5158 -171.21 -176.766 62.3433 -55.351 -69.3565 113.3849 54.5643 -122.6943 169.4517 -7.8069 -179.4114 0.5729 -1.6872 178.2971 0.4072 -179.51 -179.5989 0.4838 -1.034 179.6746 178.9818 -0.3097 120.6275 -118.9201 0.2578 -59.3888 61.0636 -179.7585 1.668 -179.0441 -178.4148 0.873</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">222</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11325 NPrTT= 57744 LenC2= 10601 LenP2D= 35356.</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= 226 RedAO= T EigKep= 4.40D-04 NBF= 226</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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 30 out of a maximum of 222</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="105">0.00082 0.00299 0.00508 0.00604 0.00698 0.00780 0.01425 0.01555 0.01596 0.01717 0.01847 0.01959 0.02121 0.02135 0.02142 0.02276 0.02383 0.02743 0.02976 0.03769 0.03921 0.04190 0.04541 0.04668 0.04789 0.04884 0.05089 0.05323 0.05508 0.05899 0.06100 0.06291 0.06989 0.07227 0.07424 0.08018 0.08076 0.08307 0.08441 0.08626 0.08691 0.09034 0.09466 0.09631 0.10577 0.12161 0.12321 0.12860 0.15303 0.15716 0.15946 0.16019 0.16077 0.16237 0.16390 0.16960 0.19173 0.20803 0.22166 0.22261 0.22863 0.23786 0.24306 0.24779 0.25448 0.25876 0.26438 0.26636 0.27163 0.28087 0.28249 0.28839 0.29362 0.30500 0.31015 0.32103 0.32134 0.32198 0.32436 0.32636 0.32741 0.32755 0.32791 0.32816 0.32885 0.32894 0.32927 0.33104 0.33292 0.33580 0.33833 0.34266 0.34882 0.34930 0.35899 0.39485 0.41248 0.41955 0.42222 0.42714 0.46062 0.46403 0.47665 0.66505 1.03123</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.53613159D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00049974 0.00000026</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000027 0.00000020</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="224">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="224">2.70486 2.72755 2.37697 2.33612 2.97337 2.94554 2.96333 2.90777 2.92806 2.09516 2.09277 2.94018 2.09147 2.08735 2.92179 2.09207 2.08956 2.87045 2.68364 2.67796 2.95019 2.09362 2.08963 2.08347 2.08951 2.87309 2.09173 2.08237 2.67907 2.66763 2.06696 2.67546 2.86266 2.66859 2.06979 2.07114 2.08894 2.08430 2.08719 2.10385 1.90066 1.79832 1.97774 1.91533 1.92092 1.94690 1.99844 1.86771 1.90647 1.90009 1.93171 1.85274 2.00886 1.90170 1.87983 1.87977 1.90007 1.89080 1.95733 1.90220 1.92234 1.91690 1.89952 1.86321 2.12205 2.13336 2.01397 2.07575 2.16377 2.04258 1.93362 1.92243 1.92734 1.89825 1.91060 1.87029 1.87006 1.90672 1.93159 1.94059 1.90812 1.90675 1.98701 1.90869 1.91243 1.89364 1.87143 1.88801 2.10609 2.01961 2.15607 2.11103 2.09393 2.07823 2.05178 2.01070 2.22049 2.04723 2.10525 2.13067 2.09953 2.09059 2.09303 2.10841 2.07733 2.09740 1.94367 1.93597 1.93936 1.89216 1.85130 1.89859 1.05361 -2.14310 2.96995 -0.15077 2.97799 0.87076 -1.12786 0.94522 -1.16202 3.12255 -1.16115 3.01480 1.01618 2.87119 0.75825 -1.28922 -1.45554 2.71471 0.66723 0.69340 -1.41953 2.81617 1.89119 -1.07639 -0.13112 -3.09869 -2.26468 1.05093 2.94299 -0.25039 -1.20739 1.88241 0.92295 -2.27043 -0.94482 -3.07114 1.17346 1.14442 -0.98190 -3.02049 -3.10875 1.04812 -0.99047 0.80845 -1.31270 2.90378 2.93329 0.81214 -1.25457 -1.30332 2.85871 0.79201 0.92192 -1.17911 3.04171 3.03981 0.93878 -1.12358 -1.20941 2.97274 0.91038 -1.83806 0.26601 2.36613 1.12827 -3.05085 -0.95072 -0.04645 -3.12847 -3.13983 0.06134 -3.12921 0.01393 -0.03850 3.10464 -0.98058 -3.06297 1.11348 1.13478 -0.94762 -3.05434 -3.11019 1.09059 -1.01613 -1.19617 1.96867 0.93332 -2.18503 2.96873 -0.14962 -3.12376 0.02654 -0.03904 3.11126 -0.00404 -3.13791 3.13602 0.00216 -0.00685 -3.13804 3.12589 -0.00529 1.05269 -3.12142 -1.00710 -2.07977 0.02931 2.14363 0.02773 -3.12439 -3.12160 0.00947</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000076 0.000014 0.002302 0.000500</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">-2.013786e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 12 13 14 14 16 16 17 17 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">13 15 8 15 5 6 8 9 7 20 21 12 22 23 10 24 25 11 13 14 11 26 27 28 29 15 30 31 16 17 32 18 19 18 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.4314 1.4434 1.2578 1.2362 1.5734 1.5587 1.5681 1.5387 1.5495 1.1087 1.1074 1.5559 1.1068 1.1046 1.5461 1.1071 1.1057 1.519 1.4201 1.4171 1.5612 1.1079 1.1058 1.1025 1.1057 1.5204 1.1069 1.1019 1.4177 1.4116 1.0938 1.4158 1.5149 1.4122 1.0953 1.096 1.1054 1.103 1.1045</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="73">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">13 5 5 5 6 6 8 4 4 4 7 7 20 4 4 4 12 12 22 5 5 5 10 10 24 2 2 4 4 4 13 7 7 7 11 11 26 8 8 8 10 10 28 6 6 6 15 15 30 1 1 9 9 9 17 1 1 3 13 13 18 14 14 18 16 16 17 16 16 16 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">15 6 8 9 8 9 9 7 20 21 20 21 21 12 22 23 22 23 23 10 24 25 24 25 25 4 11 11 13 14 14 11 26 27 26 27 27 10 28 29 28 29 29 15 30 31 30 31 31 9 16 16 17 32 32 3 12 12 18 19 19 18 33 33 17 34 34 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">120.542 108.8996 103.0364 113.3159 109.7401 110.0607 111.5492 114.5019 107.0117 109.2327 108.8669 110.679 106.1541 115.0992 108.9594 107.7061 107.703 108.8658 108.335 112.1469 108.9879 110.1417 109.8304 108.8347 106.754 121.5847 122.2327 115.3919 118.9315 123.9746 117.0312 110.788 110.147 110.4283 108.762 109.4694 107.1599 107.1468 109.2468 110.6717 111.1876 109.3272 109.2489 113.8474 109.3599 109.574 108.4977 107.2253 108.175 120.67 115.7152 123.5339 120.9531 119.9731 119.0738 117.5581 115.2044 127.2249 117.2976 120.6218 122.0787 120.2944 119.7821 119.922 120.8031 119.0221 120.172 111.3639 110.9227 111.117 108.413 106.0715 108.7814</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="111">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">15 15 13 13 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 6 6 9 9 5 5 6 6 8 8 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 2 2 2 4 4 4 4 4 14 14 4 4 13 13 7 7 7 26 26 26 27 27 27 6 6 30 30 31 31 1 1 9 9 9 9 32 32 13 13 19 19 13 13 13 18 18 18 14 14 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">13 13 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="111">9 16 3 12 7 20 21 7 20 21 7 20 21 12 22 23 12 22 23 12 22 23 2 11 2 11 2 11 13 14 13 14 13 14 10 24 25 10 24 25 10 24 25 15 30 31 15 30 31 15 30 31 11 26 27 11 26 27 11 26 27 10 28 29 10 28 29 1 16 1 16 17 32 17 32 8 28 29 8 28 29 8 28 29 1 3 1 3 1 3 18 19 18 19 18 33 18 33 17 34 17 34 35 36 37 35 36 37 16 34 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="111">60.3671 -122.7908 170.1654 -8.6384 170.6262 49.8906 -64.6218 54.157 -66.5786 178.909 -66.5291 172.7353 58.2229 164.5071 43.4448 -73.8671 -83.3965 155.5412 38.2293 39.729 -81.3333 161.3549 108.357 -61.6723 -7.5125 -177.5419 -129.7566 60.2141 168.6211 -14.3462 -69.1784 107.8543 52.881 -130.0863 -54.1341 -175.9631 67.2346 65.5703 -56.2588 -173.0611 -178.1181 60.0528 -56.7495 46.321 -75.2121 166.3744 168.0652 46.5321 -71.8814 -74.6748 163.7921 45.3786 52.8221 -67.558 174.2774 174.1684 53.7883 -64.3763 -69.2943 170.3257 52.1611 -105.313 15.241 135.5694 64.6451 -174.8008 -54.4724 -2.6616 -179.248 -179.8993 3.5143 -179.2905 0.798 -2.2059 177.8826 -56.1828 -175.4955 63.7979 65.0183 -54.2944 -175.001 -178.2009 62.4864 -58.2201 -68.5354 112.7964 53.475 -125.1932 170.0957 -8.5725 -178.9783 1.5208 -2.237 178.2621 -0.2313 -179.7888 179.681 0.1235 -0.3927 -179.7963 179.1004 -0.3031 60.3144 -178.8441 -57.7027 -119.1621 1.6793 122.8208 1.5888 -179.0145 -178.8544</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.245541"
                                 y3="-1.16891"
                                 z3="0.680701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.793115"
                                 y3="-1.947432"
                                 z3="0.799636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.252104"
                                 y3="-3.314372"
                                 z3="0.231733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.118247"
                                 y3="-0.150344"
                                 z3="-0.679998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.344387"
                                 y3="0.651469"
                                 z3="-1.197533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.811428"
                                 y3="-1.28732"
                                 z3="-1.689464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.878297"
                                 y3="1.679485"
                                 z3="-0.188465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.621174"
                                 y3="-0.760622"
                                 z3="0.663104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.118686"
                                 y3="0.693165"
                                 z3="-0.449033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.19986"
                                 y3="1.056376"
                                 z3="1.176025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.009865"
                                 y3="0.252173"
                                 z3="1.713397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.606925"
                                 y3="-1.862342"
                                 z3="-1.622063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.235143"
                                 y3="0.149609"
                                 z3="0.218012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.229643"
                                 y3="2.01812"
                                 z3="-0.892169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.02675"
                                 y3="-2.230144"
                                 z3="-0.227841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.395597"
                                 y3="0.893496"
                                 z3="0.513489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.373581"
                                 y3="2.775709"
                                 z3="-0.623955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.442366"
                                 y3="2.227992"
                                 z3="0.087324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.533616"
                                 y3="0.281405"
                                 z3="1.254184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.154782"
                                 y3="-0.062474"
                                 z3="-1.45221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.084963"
                                 y3="1.159489"
                                 z3="-2.145987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.986493"
                                 y3="-0.92534"
                                 z3="-2.722079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.541283"
                                 y3="-2.113354"
                                 z3="-1.520622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.786986"
                                 y3="2.158503"
                                 z3="-0.602257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.142151"
                                 y3="2.496845"
                                 z3="-0.051366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.088702"
                                 y3="0.398568"
                                 z3="1.096792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.472755"
                                 y3="1.848011"
                                 z3="1.89998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.272435"
                                 y3="-0.259535"
                                 z3="2.661102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.153888"
                                 y3="0.914926"
                                 z3="1.951092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.338246"
                                 y3="-1.147917"
                                 z3="-2.059815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.661863"
                                 y3="-2.773948"
                                 z3="-2.259856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.582577"
                                 y3="2.477025"
                                 z3="-1.45617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.429945"
                                 y3="3.806118"
                                 z3="-0.973527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.32223"
                                 y3="2.832272"
                                 z3="0.304045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.462264"
                                 y3="0.307288"
                                 z3="0.668684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.723347"
                                 y3="0.804849"
                                 z3="2.202173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.33634"
                                 y3="-0.77484"
                                 z3="1.511139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                        </bondArray>
                        <formula concise="C16H18O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.16939999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H18O3/c1-11-5-4-6-12-15(11)19-14(18)8-10-16(12)9-3-2-7-13(16)17/h4-6H,2-3,7-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,10,7,17,18,14,11,12,5,6,16,9,8,15,13,4,2,3,1/CRV:4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:37OO1O1CCCCC3C3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s4;s4;s7;s8s10;s6;s1s9;s9;s1s3s12;s13;s14;s16s17;s16;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s14;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 3.139056 0.000000 2.191945 3.385912 0.000000 2.911438 2.423693 4.057202 0.000000 4.441748 3.323683 5.541249 1.553759 0.000000 3.140513 2.755917 3.472478 1.551088 2.520092 0.000000 5.086732 3.912607 6.494258 2.586050 1.536260 3.914956 0.000000 2.895697 1.206948 3.868261 1.558620 2.445201 2.543163 2.873961 0.000000 2.452228 3.490975 4.220004 1.514878 2.574630 2.515174 3.165854 2.525363 0.000000 4.995882 3.338183 6.309921 3.038767 2.555301 4.405513 1.534112 2.461061 3.712881 0.000000 3.699136 2.391694 5.055296 2.585603 2.957170 3.922468 2.531496 1.509950 3.066155 1.533492 0.000000 2.488252 3.410580 2.441558 2.606653 3.899963 1.531966 5.171703 3.376418 2.853943 5.553361 4.737516 0.000000 1.397384 3.729104 3.464050 2.536698 3.881838 3.145105 4.407509 3.030705 1.409567 4.627015 3.574461 2.797942 0.000000 3.696367 4.762285 5.544732 2.562042 2.930292 3.556043 3.204554 3.683179 1.401494 4.118722 3.863022 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5191520 0.4095883 0.2985067</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-9.96561 -9.93273 -9.92634 -9.92118 -9.92109 -9.91339 -9.91151 -9.91145 -9.91006 -9.90899 -9.90741 -9.90346 -9.90099 -9.88689 -1.02878 -0.98712 -0.95910 -0.80472 -0.77760 -0.74227 -0.71379 -0.70185 -0.68450 -0.65860 -0.63048 -0.60371 -0.59157 -0.56435 -0.53510 -0.53247 -0.51909 -0.48144 -0.46841 -0.44992 -0.44018 -0.43157 -0.42558 -0.41668 -0.40527 -0.40138 -0.38927 -0.38338 -0.37941 -0.37480 -0.37105 -0.35803 -0.35342 -0.35001 -0.34423 -0.33984 -0.33741 -0.33128 -0.32144 -0.31912 -0.30521 -0.30304 -0.29116 -0.29021 -0.28156 -0.26851 -0.23519 -0.23082 -0.21307 -0.19747</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="157">-0.06167 -0.04861 -0.04123 -0.03242 0.06181 0.07416 0.08555 0.08839 0.09013 0.09722 0.10331 0.11047 0.11608 0.11790 0.12929 0.13479 0.13751 0.14084 0.14552 0.15330 0.15453 0.16012 0.16066 0.16880 0.17353 0.17893 0.18129 0.18944 0.19347 0.19619 0.20137 0.20351 0.21501 0.22639 0.23564 0.23636 0.24008 0.24715 0.24834 0.25494 0.26248 0.26668 0.28393 0.29143 0.29677 0.30481 0.31031 0.32254 0.32879 0.32920 0.34164 0.35599 0.36217 0.36804 0.37881 0.38122 0.38480 0.38995 0.39967 0.40751 0.40883 0.41559 0.42263 0.42800 0.43847 0.43941 0.45091 0.46424 0.47829 0.48861 0.49435 0.50395 0.50914 0.52226 0.53046 0.53709 0.54496 0.55347 0.57251 0.58341 0.59625 0.60329 0.61113 0.62797 0.63981 0.65020 0.67444 0.69212 0.69878 0.70972 0.72717 0.75450 0.77938 0.81107 0.82319 0.83826 0.85210 0.87991 0.89187 0.90778 0.91671 0.92303 0.94627 0.96641 0.97073 0.97422 0.99713 1.00159 1.01091 1.02255 1.03265 1.04567 1.06656 1.08508 1.09636 1.10032 1.12598 1.13054 1.14017 1.15440 1.16052 1.17591 1.18141 1.18893 1.20050 1.23887 1.26343 1.28130 1.29346 1.32212 1.34756 1.41662 1.45274 1.47747 1.50481 1.67640 1.75260 1.81280 22.32322 22.43521 22.49752 22.55468 22.56264 22.58896 22.61226 22.62383 22.64137 22.65471 22.67519 22.67858 22.70334 22.71529 22.74569 22.81330 41.53168 41.56771 41.58220</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="226">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="226">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="226">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="226">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="226">1.13232 0.85929 0.94516 0.90307 1.27886 0.99370 1.18077 0.45526 0.13760 0.37564 1.13245 0.85918 0.97451 0.84713 1.00703 1.10793 1.29159 0.34119 0.18559 0.39464 1.13246 0.85918 0.98023 0.82029 1.01609 1.13112 1.25982 0.33904 0.22061 0.36908 1.17428 0.81377 0.71664 0.58548 0.86247 0.88329 0.86920 -0.03058 -0.02479 -0.00215 1.17428 0.81411 0.72018 0.67241 0.87772 0.88984 0.89656 0.18065 0.15311 0.17140 1.17427 0.81413 0.72079 0.66247 0.86813 0.89674 0.89921 0.11601 0.14787 0.19602 1.17425 0.81422 0.71938 0.64222 0.91993 0.88821 0.86317 0.17523 0.15399 0.06389 1.17461 0.81361 0.79269 0.35302 0.68863 0.88525 0.89621 0.13767 0.02368 0.08446 1.17430 0.81377 0.74568 0.41603 0.87956 0.91390 0.82685 -0.11280 -0.14343 0.13118 1.17428 0.81425 0.72374 0.62614 0.88009 0.90099 0.88210 0.14098 0.16337 0.11155 1.17421 0.81413 0.72229 0.66708 0.89423 0.90765 0.89962 0.13870 0.15488 0.15265 1.17420 0.81418 0.72482 0.65671 0.89262 0.94487 0.86574 0.13057 0.20384 0.13973 1.17434 0.81363 0.76163 0.39783 0.94900 0.76772 0.85336 0.10513 0.05474 0.15545 1.17432 0.81397 0.74853 0.56315 0.91827 0.90579 0.81670 0.13625 0.09172 0.24523 1.17460 0.81385 0.80497 0.23795 0.74914 0.82908 0.88034 0.13636 0.06516 0.15566 1.17434 0.81385 0.75530 0.39370 0.88430 0.91603 0.80531 -0.06101 -0.14916 0.14777 1.17435 0.81407 0.75111 0.53244 0.89577 0.92723 0.80772 0.02170 0.17167 0.18935 1.17435 0.81399 0.75032 0.56697 0.91137 0.91112 0.81013 0.17198 0.06958 0.18446 1.17413 0.81430 0.72041 0.72952 0.89643 0.94748 0.91359 0.17776 0.25621 0.19958 0.51248 0.24923 0.51506 0.27008 0.51334 0.26068 0.50481 0.23053 0.51389 0.27518 0.51436 0.26420 0.51299 0.27132 0.51418 0.26235 0.50806 0.25164 0.50770 0.25037 0.50501 0.24252 0.50482 0.23976 0.52107 0.22526 0.51929 0.25109 0.51857 0.23654 0.51046 0.25975 0.50953 0.25585 0.50461 0.21616</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.8324 5.7182 -2.7909</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.4171</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-102.8798 -124.9917 -107.7482</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.8758 1.2106 7.6448</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.9934 -13.1185 4.1250 0.8758 1.2106 7.6448</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">25.1364 60.9607 7.4020 3.6656 19.8695 7.3285 0.3240 -7.6126 -24.2943 3.0239</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2620.4869 -2074.2546 -821.6083 37.5210 -5.6488 98.0110 9.3347 -34.0808 4.0226 -792.0311 -588.7018 -452.1967 22.4831 -10.8847 -4.7777</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="1.206532"
                                 y3="-1.143231"
                                 z3="0.718236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.842485"
                                 y3="-2.025018"
                                 z3="0.698746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.161157"
                                 y3="-3.391297"
                                 z3="0.263622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.10655"
                                 y3="-0.123932"
                                 z3="-0.698259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.361342"
                                 y3="0.687096"
                                 z3="-1.191659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.773802"
                                 y3="-1.227176"
                                 z3="-1.747888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.945999"
                                 y3="1.666948"
                                 z3="-0.143378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.614751"
                                 y3="-0.790031"
                                 z3="0.627282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.129525"
                                 y3="0.758129"
                                 z3="-0.449718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.272563"
                                 y3="0.963068"
                                 z3="1.193958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.032645"
                                 y3="0.175579"
                                 z3="1.722844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.638725"
                                 y3="-1.864765"
                                 z3="-1.610024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.247418"
                                 y3="0.199875"
                                 z3="0.22512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.254559"
                                 y3="2.093405"
                                 z3="-0.907566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.00268"
                                 y3="-2.250344"
                                 z3="-0.185103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.428401"
                                 y3="0.927222"
                                 z3="0.518583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.425351"
                                 y3="2.840737"
                                 z3="-0.655585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.495275"
                                 y3="2.266951"
                                 z3="0.065678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.566907"
                                 y3="0.276613"
                                 z3="1.277061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.140104"
                                 y3="-0.053796"
                                 z3="-1.463403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.105266"
                                 y3="1.222043"
                                 z3="-2.126912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.849152"
                                 y3="-0.79231"
                                 z3="-2.762842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.535158"
                                 y3="-2.021788"
                                 z3="-1.652924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.861816"
                                 y3="2.132011"
                                 z3="-0.556437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.231226"
                                 y3="2.488016"
                                 z3="0.050598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.112925"
                                 y3="0.254251"
                                 z3="1.056852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.590113"
                                 y3="1.702854"
                                 z3="1.952007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.281042"
                                 y3="-0.393718"
                                 z3="2.633758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.216546"
                                 y3="0.886666"
                                 z3="1.94859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.399987"
                                 y3="-1.155218"
                                 z3="-1.987171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.69118"
                                 y3="-2.781253"
                                 z3="-2.219597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.564006"
                                 y3="2.559316"
                                 z3="-1.463674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.500124"
                                 y3="3.872539"
                                 z3="-1.015371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.396807"
                                 y3="2.854324"
                                 z3="0.274117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.962199"
                                 y3="-0.601691"
                                 z3="0.734589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.39345"
                                 y3="0.989702"
                                 z3="1.434726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.228011"
                                 y3="-0.097779"
                                 z3="2.259349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                        </bondArray>
                        <formula concise="C16H18O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.16939999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H18O3/c1-11-5-4-6-12-15(11)19-14(18)8-10-16(12)9-3-2-7-13(16)17/h4-6H,2-3,7-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,10,7,17,18,14,11,12,5,6,16,9,8,15,13,4,2,3,1/CRV:4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:37OO1O1CCCCC3C3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s4;s4;s7;s8s10;s6;s1s9;s9;s1s3s12;s13;s14;s16s17;s16;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s14;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 3.174025 0.000000 2.294021 3.328351 0.000000 2.897547 2.471306 4.091868 0.000000 4.441567 3.346402 5.582037 1.573440 0.000000 3.163943 2.786513 3.531806 1.558714 2.548355 0.000000 5.087534 3.944303 6.528417 2.626541 1.549460 3.958390 0.000000 2.844761 1.257840 3.821583 1.568125 2.459238 2.557289 2.898773 0.000000 2.477747 3.599125 4.334842 1.538728 2.599988 2.538244 3.221591 2.568897 0.000000 4.972434 3.349479 6.283621 3.074682 2.568590 4.437954 1.546144 2.478471 3.783897 0.000000 3.638786 2.434658 5.005227 2.609425 2.977251 3.949480 2.557574 1.518978 3.119995 1.561172 0.000000 2.502761 3.393009 2.472607 2.628269 3.960736 1.555879 5.241593 3.352424 2.912931 5.581857 4.733628 0.000000 1.431352 3.836922 3.592415 2.549244 3.907402 3.164580 4.457896 3.055104 1.420119 4.685225 3.605909 2.828604 0.000000 3.745036 4.892774 5.681158 2.610174 2.983513 3.576301 3.318044 3.763547 1.417117 4.258480 3.978494 4.038334 2.419546 0.000000 1.443356 2.987796 1.236221 3.038718 4.578029 2.577800 5.562282 3.105387 3.143776 5.523181 4.328805 1.520373 2.496348 4.466519 0.000000 2.412385 5.195060 4.507829 3.883492 5.091584 4.475760 5.465306 4.394071 2.500207 5.740942 4.681468 3.940698 1.417701 2.849469 3.553137 0.000000 4.219866 6.015691 6.304997 3.898924 4.389144 4.751560 4.555089 4.906165 2.461464 5.386729 4.971693 4.865335 2.789526 1.411649 5.130215 2.458927 0.000000 3.703516 6.134976 5.816771 4.390110 5.259616 5.117110 5.478245 5.152946 2.852885 6.020057 5.255673 4.829683 2.419787 2.449108 4.764104 1.415793 1.412157 0.000000 2.810625 5.907070 4.502028 5.089551 6.434843 5.500314 6.809451 5.330059 3.876754 6.874335 5.618177 4.636271 2.548038 4.364055 3.885704 1.514852 3.859549 2.564622 0.000000 4.983941 3.200690 5.711600 2.173870 1.108710 2.656528 2.177408 2.690671 3.518133 2.848355 3.381013 4.192930 4.708058 4.055018 4.860199 5.991571 5.465737 6.283427 7.252815 0.000000 4.965621 4.312400 6.137351 2.202301 1.107447 2.813384 2.199813 3.445959 2.832399 3.529565 3.990110 4.162336 4.221062 2.795505 5.048506 5.257347 4.153339 5.202332 6.682396 1.771694 0.000000 4.057941 3.806425 4.467165 2.185289 2.635143 1.106760 4.160086 3.475499 2.951646 4.960902 4.739077 2.166317 3.782586 3.603829 3.492833 4.946403 4.776288 5.342733 6.079884 2.735399 2.457610 0.000000 3.729762 2.371669 3.580338 2.167244 2.869390 1.104576 4.227999 2.592855 3.456415 4.475788 4.058537 2.179969 4.025613 4.549006 2.940638 5.396471 5.779571 6.131171 6.316528 2.546519 3.327480 1.792802 0.000000 6.167670 4.788952 7.510638 3.563830 2.177776 4.715880 1.107078 3.871540 4.222528 2.185756 3.516904 6.110576 5.517993 4.131504 6.557914 6.494153 5.335379 6.388885 7.873382 2.474107 2.525847 4.742997 4.885659 0.000000 5.044787 4.575881 6.791168 2.940741 2.191677 4.377362 1.105749 3.384997 2.969170 2.171894 2.860631 5.471836 4.167374 2.693125 5.741582 4.936316 3.740810 4.731692 6.325572 3.095008 2.521924 4.537193 4.870814 1.775966 0.000000 5.510376 3.237005 6.460276 3.501675 2.882915 4.605533 2.190430 2.741519 4.530125 1.107894 2.185704 5.846421 5.424759 5.129945 5.829653 6.597846 6.347823 6.978660 7.683021 2.718999 3.886344 5.132014 4.378141 2.488320 3.089182 0.000000 5.712285 4.303707 7.167677 4.065606 3.524810 5.495991 2.192444 3.445494 4.527306 1.105785 2.193352 6.580201 5.351896 4.807410 6.425633 6.235289 5.766212 6.395967 7.328892 3.866957 4.367325 5.997376 5.575960 2.559353 2.465443 1.781316 0.000000 4.048971 2.568607 5.143127 3.543241 3.975981 4.707998 3.521505 2.151035 4.079879 2.212917 1.102526 5.357117 4.313226 5.015578 4.709126 5.328950 5.917671 6.040480 6.040570 4.200031 5.030463 5.597542 4.645707 4.365260 3.870347 2.502457 2.563994 0.000000 3.391985 3.229831 5.176249 2.835352 3.348366 4.281157 2.824213 2.171574 2.753237 2.191464 1.105723 4.865813 3.084339 3.431909 4.395275 3.915636 4.192821 4.384993 4.868731 4.028181 4.184736 5.015131 4.640207 3.850130 2.682587 3.095829 2.509980 1.800553 0.000000 2.712341 4.299341 3.181691 3.001262 4.263162 2.188102 5.500163 4.007165 2.763825 6.036509 5.226681 1.106895 2.598805 3.609862 2.145834 3.416577 4.212057 4.138247 4.171438 4.701053 4.237652 2.406656 3.078594 6.367059 5.532754 6.453284 6.970423 5.956748 5.148374 0.000000 3.402876 3.938030 2.599887 3.550726 4.733285 2.187197 6.109521 4.169773 3.996892 6.433005 5.630712 1.101944 3.895275 5.066987 2.125573 4.926292 5.881489 5.827659 5.463238 4.763359 4.884165 2.573641 2.419604 6.901886 6.438900 6.559636 7.472548 6.171667 5.870846 1.788971 0.000000 4.648052 5.227493 6.431915 2.842540 2.609524 3.802935 2.865902 4.085865 2.180222 4.116710 4.241816 4.586990 3.420562 1.093790 5.217478 3.943041 2.165582 3.432724 5.457729 3.669420 2.145615 3.605904 4.686732 3.446915 2.253381 4.925566 4.643031 5.334564 3.855790 4.234274 5.537922 0.000000 5.315030 6.992311 7.383362 4.781954 5.008896 5.631556 5.039148 5.842972 3.449356 6.010382 5.800499 5.832005 3.884731 2.174482 6.198911 3.448131 1.095286 2.176444 4.738937 6.094962 4.610801 5.507592 6.660518 5.656011 4.120214 6.992312 6.278804 6.768627 5.008073 5.121793 6.810103 2.487200 0.000000 4.579846 7.172061 6.633704 5.485959 6.324685 6.175850 6.466479 6.206590 3.948810 6.993100 6.225225 5.781592 3.415900 3.442251 5.656886 2.170552 2.179717 1.095998 2.771178 7.362564 6.221099 6.367827 7.198210 7.341605 5.644368 7.985557 7.277242 6.953823 5.287586 5.017682 6.730435 4.335318 2.509371 0.000000 2.808422 5.976747 3.981149 5.289000 6.734877 5.383644 7.323985 5.581161 4.235692 7.416284 6.125271 4.258878 2.876127 4.868964 3.510363 2.176412 4.496498 3.290655 1.105418 7.454802 6.951857 5.951257 6.159369 8.387794 6.955045 8.126753 7.989397 6.529024 5.523441 3.778796 4.917039 5.942294 5.398417 3.532102 0.000000 3.901180 6.965421 5.568874 6.003316 7.253735 6.460965 7.537678 6.318061 4.667527 7.669839 6.483865 5.613951 3.461862 4.882101 4.961761 2.169017 4.074965 2.666219 1.102963 8.138948 7.414347 6.948383 7.331510 8.568490 6.931600 8.546467 8.032026 6.921010 5.634423 5.027015 6.425028 5.953216 4.762883 2.411872 1.791285 0.000000 2.748522 5.644436 4.370592 5.247527 6.615614 5.774772 6.856074 5.157053 4.203836 6.672174 5.295003 4.979828 2.854721 4.865393 3.944741 2.172617 4.514565 3.307724 1.104495 7.376565 7.030295 6.506000 6.457202 7.947720 6.431810 7.447098 7.058580 5.529686 4.562870 4.742655 5.804955 5.941418 5.428886 3.561538 1.765745 1.794677 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5057442 0.4020941 0.2909150</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= 223 223 223 223 223 MxSgAt= 37 MxSgA2= 37.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11325 NPrTT= 57744 LenC2= 10572 LenP2D= 35189.</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= 226 RedAO= T EigKep= 4.92D-04 NBF= 226</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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= 222 222 222 223 223 MxSgAt= 37 MxSgA2= 37.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-844.662009875452</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.608156132028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.053853743423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.904105626888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.295949494860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.918241019003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014135392115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.061249505984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.143008486980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.069522561865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008273055882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.070645256155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001122694290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.070892127223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000246871068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.070903231559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011104336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.071104488874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000201257314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.071103362526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001126347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.071105168329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001805803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.071105298056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000129726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.071105393871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000095815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.071105399324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.071105399484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.071105399569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.071105399566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-845.071105400</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.418255272177e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.033113650979e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.814683584298e+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=335022718.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174564 IEndB=      174564 NGot=   939524096 MDV=   610349807</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   610349807 LenY=   610298290</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=  25651 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-3.27482670e-01 2.24969717e+00 -1.09801257e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006419016 0.005360466 0.006836684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012406021 -0.074516887 0.008937176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007691404 -0.068021989 0.014071013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002981507 -0.007840658 -0.005911621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003263691 0.004399554 -0.004746040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013038696 -0.004682521 -0.006638786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004003958 0.009936365 -0.001659010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013837028 0.060540118 -0.004122918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002049430 0.003492312 -0.000511772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009848641 0.007246235 0.003054213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005718473 -0.001006786 0.016007088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007556702 -0.005687079 -0.016004020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005765297 0.011830662 0.000826563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004736335 0.005272141 -0.005259829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001766303 0.033100655 -0.011289624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003254188 0.000322810 -0.001082962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000974008 0.011259659 -0.004867656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003612403 0.003976328 0.000784288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007870551 -0.013702636 0.009147879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001565534 -0.001074031 0.001163558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000609781 -0.000755347 -0.001231030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001098259 0.001725193 0.000971698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003619399 0.004543483 0.000953221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000416229 -0.000377099 -0.000242054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001503730 -0.002105841 0.001094737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001038933 -0.001404052 -0.000759368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000252553 0.000149538 -0.000183413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000257354 -0.001755688 -0.004169342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001489499 0.001490370 -0.003798514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002277534 0.000269851 0.003873542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000415414 0.003387909 0.006746972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001097175 0.000814611 -0.001072853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000048703 0.003993640 -0.001471595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004155510 0.002096992 0.001159855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004449250 0.001700817 -0.002444955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001563042 0.003516435 0.002901014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000104702 0.002504471 -0.001062138</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.074516887</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012828380</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">-845.084987116239</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.085185955380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000198839142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.085184659903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001295478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.085321957389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000137297487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.085322413520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000456131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.085322283987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000129533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.085322503933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000219946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.085322518401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.085322519202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.085322519417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.085322519410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.085322519405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-845.085322519</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.408882997220e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.998178384003e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.797821078039e+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=335022718.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174564 IEndB=      174564 NGot=   939524096 MDV=   610349807</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   610349807 LenY=   610298290</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=  25651 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="226">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226</array>
                     <array dataType="xsd:string" dictRef="x:label" size="226">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="226">-18.807072 -18.761630 -18.758457 -10.032681 -9.989886 -9.971100 -9.939955 -9.933106 -9.929346 -9.921554 -9.918320 -9.917216 -9.916701 -9.916343 -9.913837 -9.910897 -9.907456 -9.904603 -9.895571 -1.005416 -0.956108 -0.943907 -0.799531 -0.772800 -0.737238 -0.710548 -0.699164 -0.681297 -0.657207 -0.630269 -0.602326 -0.587458 -0.562232 -0.534915 -0.532693 -0.516311 -0.480258 -0.461893 -0.448316 -0.436367 -0.429310 -0.422466 -0.412570 -0.403590 -0.400274 -0.387205 -0.380908 -0.378880 -0.370181 -0.367371 -0.355454 -0.350972 -0.349222 -0.342155 -0.340472 -0.335385 -0.330145 -0.323513 -0.316803 -0.305003 -0.303124 -0.292866 -0.290594 -0.280851 -0.267637 -0.236335 -0.232264 -0.214852 -0.198301 -0.068825 -0.056764 -0.046795 -0.041713 0.050007 0.070342 0.079404 0.084639 0.087262 0.094864 0.103490 0.108130 0.110991 0.113189 0.125449 0.129059 0.132864 0.136664 0.142002 0.147742 0.152340 0.153844 0.163265 0.165624 0.168128 0.174531 0.178039 0.184200 0.189064 0.191757 0.194611 0.201720 0.214726 0.216303 0.225512 0.232213 0.236142 0.241082 0.244818 0.251294 0.256975 0.272237 0.277484 0.280287 0.291197 0.295703 0.302772 0.314415 0.323856 0.325369 0.336519 0.347147 0.351562 0.358405 0.364733 0.374139 0.377971 0.379972 0.393983 0.399583 0.401129 0.410009 0.415392 0.421175 0.429249 0.434954 0.443897 0.460466 0.469976 0.478258 0.485866 0.490407 0.499166 0.509638 0.515029 0.525963 0.528443 0.529569 0.553599 0.572636 0.585763 0.598090 0.605908 0.610044 0.628655 0.644086 0.670080 0.676936 0.693217 0.701580 0.724415 0.728717 0.765109 0.793898 0.810019 0.845753 0.853329 0.869938 0.888488 0.889413 0.903057 0.924816 0.946968 0.961086 0.965734 0.986991 0.997912 1.004413 1.011656 1.014119 1.036537 1.042583 1.058353 1.090822 1.096916 1.102309 1.114667 1.133321 1.142563 1.162868 1.164932 1.178787 1.183930 1.190037 1.208078 1.224366 1.246602 1.269321 1.302525 1.320291 1.345462 1.400277 1.439527 1.470910 1.491422 1.683587 1.747648 1.799975 22.315396 22.423465 22.492888 22.545794 22.558016 22.584543 22.607456 22.616273 22.636341 22.649025 22.661877 22.671507 22.694734 22.699533 22.727743 22.794218 41.531691 41.560234 41.575679</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="226">29.114939 29.116365 29.116226 15.957390 15.955014 15.953785 15.957198 15.953623 15.954520 15.955712 15.954115 15.955124 15.957097 15.954900 15.956926 15.958437 15.957736 15.955239 15.955839 2.506515 2.630007 2.742644 1.526013 1.439352 1.384604 1.539546 1.650651 1.488124 1.601698 1.522389 1.578649 1.569591 1.484128 1.395420 1.506959 1.524580 1.353515 1.277173 1.197932 1.408477 1.261997 1.242742 1.359188 1.304176 1.395640 1.174206 1.396656 1.306644 1.781766 1.477831 1.562790 1.302280 1.408859 1.397147 1.444344 1.366224 1.384980 1.274996 1.479886 1.651147 1.346884 1.331973 1.491038 1.636282 2.191973 1.921241 1.528578 1.869650 2.184875 2.016252 1.844937 1.604018 1.948461 2.043941 1.475384 1.335201 1.343084 1.114953 1.223613 1.193475 1.291212 1.286748 1.444094 1.241887 1.463332 1.353903 1.373487 1.256811 1.434605 1.231680 1.323944 1.187483 1.205412 1.307491 1.292185 1.146745 1.474952 1.357147 1.419029 1.618431 1.448787 1.413540 1.349935 1.579680 1.257751 1.530822 1.638038 1.284625 1.411377 1.512369 1.292831 1.572986 1.598236 1.485082 1.657315 1.469798 1.673524 1.454644 1.937055 1.791283 2.053198 1.610043 2.119003 1.880917 2.247977 2.020491 1.962982 1.917367 2.056979 2.103431 2.024438 2.307652 1.934447 2.165457 2.055472 2.210627 2.266020 2.237541 2.016585 2.011542 2.356500 2.227973 2.672311 2.521258 2.131006 2.012234 2.509454 2.197625 1.913964 2.079431 2.050704 2.237362 2.665556 2.446909 2.144498 2.045060 2.293243 2.362660 2.240472 2.192107 2.535963 2.249145 2.571710 2.285597 2.525287 2.776508 2.680915 2.915239 2.822681 2.831633 2.833249 3.004071 3.032644 2.824136 2.870408 2.982169 3.082688 2.905637 2.877967 2.998007 2.897000 2.796255 2.795968 2.714512 2.656251 2.713814 2.701152 2.803229 2.727706 2.696219 2.799033 2.794009 2.778384 2.827795 3.011310 2.781155 2.972020 3.065689 2.805029 2.955725 2.918620 2.920380 3.043384 3.121680 5.114657 5.213285 5.495213 57.410248 57.406123 57.413303 57.409172 57.410958 57.410178 57.404326 57.402185 57.395415 57.389363 57.371170 57.389113 57.401121 57.400957 57.398630 57.386667 105.844858 105.843118 105.839393</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.408882997220D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11102.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-28T12:11:56.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.261672 -0.141240 -0.127923 0.152389 -0.550272 -0.495643 -0.414485 0.150175 0.354963 -0.417495 -0.525420 -0.547257 -0.032832 -0.413932 0.152894 0.319574 -0.285409 -0.364284 -0.829402 0.238287 0.214855 0.225987 0.264654 0.210929 0.221436 0.215697 0.223469 0.240307 0.241935 0.252469 0.255427 0.253674 0.229620 0.244883 0.229790 0.234623 0.279230</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="64">-9.97110 -9.93995 -9.93311 -9.92935 -9.92155 -9.91832 -9.91722 -9.91670 -9.91634 -9.91384 -9.91090 -9.90746 -9.90460 -9.89557 -1.00542 -0.95611 -0.94391 -0.79953 -0.77280 -0.73724 -0.71055 -0.69916 -0.68130 -0.65721 -0.63027 -0.60233 -0.58746 -0.56223 -0.53492 -0.53269 -0.51631 -0.48026 -0.46189 -0.44832 -0.43637 -0.42931 -0.42247 -0.41257 -0.40359 -0.40027 -0.38721 -0.38091 -0.37888 -0.37018 -0.36737 -0.35545 -0.35097 -0.34922 -0.34216 -0.34047 -0.33539 -0.33015 -0.32351 -0.31680 -0.30500 -0.30312 -0.29287 -0.29059 -0.28085 -0.26764 -0.23633 -0.23226 -0.21485 -0.19830</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="157">-0.06883 -0.05676 -0.04679 -0.04171 0.05001 0.07034 0.07940 0.08464 0.08726 0.09486 0.10349 0.10813 0.11099 0.11319 0.12545 0.12906 0.13286 0.13666 0.14200 0.14774 0.15234 0.15384 0.16327 0.16562 0.16813 0.17453 0.17804 0.18420 0.18906 0.19176 0.19461 0.20172 0.21473 0.21630 0.22551 0.23221 0.23614 0.24108 0.24482 0.25129 0.25697 0.27224 0.27748 0.28029 0.29120 0.29570 0.30277 0.31442 0.32386 0.32537 0.33652 0.34715 0.35156 0.35841 0.36473 0.37414 0.37797 0.37997 0.39398 0.39958 0.40113 0.41001 0.41539 0.42118 0.42925 0.43495 0.44390 0.46047 0.46998 0.47826 0.48587 0.49041 0.49917 0.50964 0.51503 0.52596 0.52844 0.52957 0.55360 0.57264 0.58576 0.59809 0.60591 0.61004 0.62865 0.64409 0.67008 0.67694 0.69322 0.70158 0.72441 0.72872 0.76511 0.79390 0.81002 0.84575 0.85333 0.86994 0.88849 0.88941 0.90306 0.92482 0.94697 0.96109 0.96573 0.98699 0.99791 1.00441 1.01166 1.01412 1.03654 1.04258 1.05835 1.09082 1.09692 1.10231 1.11467 1.13332 1.14256 1.16287 1.16493 1.17879 1.18393 1.19004 1.20808 1.22437 1.24660 1.26932 1.30252 1.32029 1.34546 1.40028 1.43953 1.47091 1.49142 1.68359 1.74765 1.79998 22.31540 22.42347 22.49289 22.54579 22.55802 22.58454 22.60746 22.61627 22.63634 22.64903 22.66188 22.67151 22.69473 22.69953 22.72774 22.79422 41.53169 41.56023 41.57568</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="226">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <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  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  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">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>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="226">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="226">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="226">1.13237 0.85928 0.94575 0.91733 1.27343 0.97380 1.17678 0.45525 0.15468 0.38703 1.13254 0.85911 0.97708 0.87111 1.00848 1.07055 1.28827 0.35459 0.20713 0.41391 1.13255 0.85910 0.98373 0.84171 1.01425 1.09046 1.26733 0.35448 0.22584 0.38396 1.17434 0.81379 0.71547 0.60595 0.85306 0.87335 0.86181 -0.00989 -0.01829 0.00322 1.17431 0.81412 0.72011 0.67771 0.86975 0.88909 0.89294 0.16615 0.15255 0.16762 1.17430 0.81413 0.72238 0.66370 0.86774 0.89471 0.89235 0.12277 0.14007 0.18390 1.17427 0.81423 0.72000 0.64634 0.91684 0.88642 0.85909 0.17366 0.15427 0.06535 1.17471 0.81363 0.79301 0.38280 0.67685 0.86409 0.88398 0.14831 0.01319 0.07925 1.17435 0.81380 0.74522 0.44314 0.87215 0.90382 0.81928 -0.11415 -0.13095 0.12524 1.17431 0.81425 0.72395 0.63658 0.87080 0.89680 0.88031 0.13706 0.16043 0.11832 1.17424 0.81414 0.72326 0.67332 0.88513 0.90693 0.89661 0.13556 0.16250 0.14618 1.17423 0.81417 0.72660 0.65789 0.88765 0.94506 0.85861 0.14041 0.19480 0.13384 1.17440 0.81365 0.76054 0.43469 0.94255 0.75080 0.84899 0.06202 0.05473 0.15657 1.17435 0.81400 0.74854 0.57217 0.91396 0.89712 0.81235 0.13780 0.09042 0.24671 1.17471 0.81385 0.80522 0.26954 0.72578 0.81598 0.86564 0.14656 0.05119 0.15530 1.17439 0.81388 0.75478 0.41446 0.87730 0.90584 0.80058 -0.09045 -0.12778 0.13897 1.17439 0.81410 0.75166 0.54093 0.88859 0.92052 0.80253 0.02187 0.16300 0.19235 1.17439 0.81402 0.75142 0.57258 0.90778 0.89913 0.80468 0.18903 0.10407 0.20414 1.17418 0.81430 0.72265 0.72826 0.88686 0.93063 0.91754 0.18003 0.21163 0.22108 0.51253 0.25398 0.51446 0.27385 0.51320 0.26574 0.50832 0.22866 0.51330 0.27609 0.51510 0.26423 0.51283 0.27112 0.51418 0.26183 0.50941 0.24909 0.50897 0.25324 0.50767 0.24521 0.50923 0.23469 0.51863 0.23135 0.51585 0.25604 0.51562 0.24381 0.50674 0.25331 0.51140 0.27260 0.50544 0.24057</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.275715 -0.182765 -0.153417 0.127180 -0.524339 -0.476043 -0.410473 0.170184 0.348105 -0.412828 -0.517857 -0.533268 0.001053 -0.407436 0.176220 0.338024 -0.269930 -0.421243 -0.787171 0.233494 0.211696 0.221064 0.263013 0.210610 0.220662 0.216045 0.223990 0.241492 0.237795 0.247115 0.256083 0.250023 0.228109 0.240572 0.239955 0.216006 0.253992</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.40222863e-01 2.38859125e+00 -1.08777066e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.6106 6.0712 -2.7648</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.6990</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-102.3873 -125.9559 -107.9576</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.2400 1.1378 7.1091</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.7130 -13.8556 4.1427 -0.2400 1.1378 7.1091</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">26.6471 66.6720 8.5817 7.8196 20.7335 9.4243 -1.2425 -8.7282 -26.1682 3.0589</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2680.9868 -2137.5581 -830.5221 10.9283 5.2751 71.8113 20.5172 -34.0710 9.5806 -802.8052 -602.7609 -464.2412 27.6666 -13.8987 -14.4429</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">-845.0853225</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.4E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.88E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.2213667,-10.3013258,3.0799591,-0.1784388,0.8459547,5.2854752</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H18O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2402229 2.3885912 -1.0877707</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="1.20653216"
                        y3="-1.14323093"
                        z3="0.71823603">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000055790 -0.000026372 -0.000042918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000003805 0.000050109 -0.000006453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000025603 -0.000011787 -0.000002027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000057274 0.000012164 -0.000008821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000018024 0.000005962 0.000000950</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000028193 0.000007000 -0.000000503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000009929 -0.000005948 0.000002813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000029540 -0.000081180 0.000019416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000101147 0.000065093 -0.000054476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000018902 0.000007945 -0.000008247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000047426 0.000001671 0.000037086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000064186 -0.000013581 -0.000028616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000101781 -0.000005917 0.000053806</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000034479 -0.000074241 0.000009306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000018316 0.000018663 0.000018376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000026089 -0.000048616 -0.000008083</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000078951 -0.000007890 0.000032390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000024585 0.000076368 -0.000039699</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000012436 -0.000015600 0.000016483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000004741 0.000002689 0.000002847</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000358 0.000008988 0.000003723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000012796 -0.000007461 -0.000000368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000004727 -0.000001843 0.000009563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000042 0.000004399 0.000008081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000006745 0.000007053 0.000006938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000923 -0.000002733 0.000010029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001975 0.000001700 0.000004333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000004352 0.000001925 0.000005015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000012533 -0.000001132 0.000004050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000018508 -0.000000856 -0.000001324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000010055 0.000011466 -0.000013950</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000002514 0.000019888 0.000003448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000016628 0.000006199 -0.000007293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000005791 -0.000010944 -0.000001640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000008180 -0.000002195 -0.000011094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000013331 0.000001716 -0.000001346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000011930 0.000007301 -0.000011795</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.84248528"
                        y3="-2.0250176"
                        z3="0.69874608"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.16115689"
                        y3="-3.391297"
                        z3="0.26362216"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.10654958"
                        y3="-0.12393202"
                        z3="-0.69825929"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.36134152"
                        y3="0.68709635"
                        z3="-1.19165944"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.77380151"
                        y3="-1.22717645"
                        z3="-1.74788834"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.94599897"
                        y3="1.66694824"
                        z3="-0.1433781"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.61475125"
                        y3="-0.79003121"
                        z3="0.62728221"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.12952512"
                        y3="0.75812872"
                        z3="-0.44971834"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.27256282"
                        y3="0.96306796"
                        z3="1.19395821"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.03264477"
                        y3="0.17557851"
                        z3="1.72284395"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.63872536"
                        y3="-1.86476523"
                        z3="-1.61002416"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.24741785"
                        y3="0.19987532"
                        z3="0.2251202"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.25455886"
                        y3="2.09340514"
                        z3="-0.90756583"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.00267966"
                        y3="-2.25034398"
                        z3="-0.18510331"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.42840142"
                        y3="0.92722202"
                        z3="0.51858321"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.42535131"
                        y3="2.84073706"
                        z3="-0.65558521"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.49527517"
                        y3="2.26695092"
                        z3="0.06567819"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.56690718"
                        y3="0.27661295"
                        z3="1.27706092"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.14010446"
                        y3="-0.0537964"
                        z3="-1.46340303"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.10526561"
                        y3="1.22204297"
                        z3="-2.12691172"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.84915174"
                        y3="-0.7923101"
                        z3="-2.76284242"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.53515773"
                        y3="-2.02178752"
                        z3="-1.65292393"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.86181618"
                        y3="2.13201054"
                        z3="-0.55643699"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.23122575"
                        y3="2.48801643"
                        z3="0.05059796"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.11292494"
                        y3="0.25425068"
                        z3="1.05685153"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.59011326"
                        y3="1.70285427"
                        z3="1.952007"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.28104223"
                        y3="-0.39371802"
                        z3="2.6337576"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.21654577"
                        y3="0.88666577"
                        z3="1.94859038"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.39998721"
                        y3="-1.15521794"
                        z3="-1.98717104"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.69117966"
                        y3="-2.7812526"
                        z3="-2.21959736"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.56400566"
                        y3="2.55931594"
                        z3="-1.46367439"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.50012381"
                        y3="3.87253923"
                        z3="-1.01537073"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.39680656"
                        y3="2.85432409"
                        z3="0.27411664"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.96219917"
                        y3="-0.60169094"
                        z3="0.73458855"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.39344982"
                        y3="0.98970243"
                        z3="1.4347259"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.2280108"
                        y3="-0.0977786"
                        z3="2.25934894"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.16939999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H18O3/c1-11-5-4-6-12-15(11)19-14(18)8-10-16(12)9-3-2-7-13(16)17/h4-6H,2-3,7-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,10,7,17,18,14,11,12,5,6,16,9,8,15,13,4,2,3,1/CRV:4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:37OO1O1CCCCC3C3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s4;s4;s7;s8s10;s6;s1s9;s9;s1s3s12;s13;s14;s16s17;s16;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s14;s17;s18;s19;s19;s19;/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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000285901</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Mar-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">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H18O3)]</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="1.20653"
                        y3="-1.14323"
                        z3="0.71824"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.84249"
                        y3="-2.02502"
                        z3="0.69875"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.16116"
                        y3="-3.3913"
                        z3="0.26362"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.10655"
                        y3="-0.12393"
                        z3="-0.69826"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.36134"
                        y3="0.6871"
                        z3="-1.19166"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.7738"
                        y3="-1.22718"
                        z3="-1.74789"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.9460"
                        y3="1.66695"
                        z3="-0.14338"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.61475"
                        y3="-0.79003"
                        z3="0.62728"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.12953"
                        y3="0.75813"
                        z3="-0.44972"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.27256"
                        y3="0.96307"
                        z3="1.19396"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.03265"
                        y3="0.17558"
                        z3="1.72284"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.63873"
                        y3="-1.86477"
                        z3="-1.61002"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.24742"
                        y3="0.19988"
                        z3="0.22512"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.25456"
                        y3="2.09341"
                        z3="-0.90757"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.00268"
                        y3="-2.25034"
                        z3="-0.1851"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.4284"
                        y3="0.92722"
                        z3="0.51858"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.42535"
                        y3="2.84074"
                        z3="-0.65559"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.49528"
                        y3="2.26695"
                        z3="0.06568"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.56691"
                        y3="0.27661"
                        z3="1.27706"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.1401"
                        y3="-0.0538"
                        z3="-1.4634"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.10527"
                        y3="1.22204"
                        z3="-2.12691"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.84915"
                        y3="-0.79231"
                        z3="-2.76284"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.53516"
                        y3="-2.02179"
                        z3="-1.65292"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.86182"
                        y3="2.13201"
                        z3="-0.55644"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.23123"
                        y3="2.48802"
                        z3="0.0506"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.11292"
                        y3="0.25425"
                        z3="1.05685"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.59011"
                        y3="1.70285"
                        z3="1.95201"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.28104"
                        y3="-0.39372"
                        z3="2.63376"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.21655"
                        y3="0.88667"
                        z3="1.94859"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.39999"
                        y3="-1.15522"
                        z3="-1.98717"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.69118"
                        y3="-2.78125"
                        z3="-2.2196"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.56401"
                        y3="2.55932"
                        z3="-1.46367"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.50012"
                        y3="3.87254"
                        z3="-1.01537"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.39681"
                        y3="2.85432"
                        z3="0.27412"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.9622"
                        y3="-0.60169"
                        z3="0.73459"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.39345"
                        y3="0.9897"
                        z3="1.43473"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.22801"
                        y3="-0.09778"
                        z3="2.25935"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
               </bondArray>
               <formula concise="C16H18O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.16939999999988</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/C16H18O3/c1-11-5-4-6-12-15(11)19-14(18)8-10-16(12)9-3-2-7-13(16)17/h4-6H,2-3,7-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,10,7,17,18,14,11,12,5,6,16,9,8,15,13,4,2,3,1/CRV:4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:37OO1O1CCCCC3C3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s4;s4;s7;s8s10;s6;s1s9;s9;s1s3s12;s13;s14;s16s17;s16;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s14;s17;s18;s19;s19;s19;/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-7832.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=000285901-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">000285901</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000114 0.000037 0.011197 0.003245</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.207165e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1514.3837187382</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">226</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">528</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">226</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">69</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">69</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.206532"
                                 y3="-1.143231"
                                 z3="0.718236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.842485"
                                 y3="-2.025018"
                                 z3="0.698746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.161157"
                                 y3="-3.391297"
                                 z3="0.263622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.10655"
                                 y3="-0.123932"
                                 z3="-0.698259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.361342"
                                 y3="0.687096"
                                 z3="-1.191659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.773802"
                                 y3="-1.227176"
                                 z3="-1.747888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.945999"
                                 y3="1.666948"
                                 z3="-0.143378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.614751"
                                 y3="-0.790031"
                                 z3="0.627282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.129525"
                                 y3="0.758129"
                                 z3="-0.449718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.272563"
                                 y3="0.963068"
                                 z3="1.193958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.032645"
                                 y3="0.175579"
                                 z3="1.722844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.638725"
                                 y3="-1.864765"
                                 z3="-1.610024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.247418"
                                 y3="0.199875"
                                 z3="0.22512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.254559"
                                 y3="2.093405"
                                 z3="-0.907566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.00268"
                                 y3="-2.250344"
                                 z3="-0.185103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.428401"
                                 y3="0.927222"
                                 z3="0.518583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.425351"
                                 y3="2.840737"
                                 z3="-0.655585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.495275"
                                 y3="2.266951"
                                 z3="0.065678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.566907"
                                 y3="0.276613"
                                 z3="1.277061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.140104"
                                 y3="-0.053796"
                                 z3="-1.463403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.105266"
                                 y3="1.222043"
                                 z3="-2.126912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.849152"
                                 y3="-0.79231"
                                 z3="-2.762842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.535158"
                                 y3="-2.021788"
                                 z3="-1.652924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.861816"
                                 y3="2.132011"
                                 z3="-0.556437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.231226"
                                 y3="2.488016"
                                 z3="0.050598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.112925"
                                 y3="0.254251"
                                 z3="1.056852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.590113"
                                 y3="1.702854"
                                 z3="1.952007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.281042"
                                 y3="-0.393718"
                                 z3="2.633758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.216546"
                                 y3="0.886666"
                                 z3="1.94859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.399987"
                                 y3="-1.155218"
                                 z3="-1.987171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.69118"
                                 y3="-2.781253"
                                 z3="-2.219597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.564006"
                                 y3="2.559316"
                                 z3="-1.463674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.500124"
                                 y3="3.872539"
                                 z3="-1.015371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.396807"
                                 y3="2.854324"
                                 z3="0.274117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.962199"
                                 y3="-0.601691"
                                 z3="0.734589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.39345"
                                 y3="0.989702"
                                 z3="1.434726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.228011"
                                 y3="-0.097779"
                                 z3="2.259349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                        </bondArray>
                        <formula concise="C16H18O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.16939999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H18O3/c1-11-5-4-6-12-15(11)19-14(18)8-10-16(12)9-3-2-7-13(16)17/h4-6H,2-3,7-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,10,7,17,18,14,11,12,5,6,16,9,8,15,13,4,2,3,1/CRV:4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:37OO1O1CCCCC3C3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s4;s4;s7;s8s10;s6;s1s9;s9;s1s3s12;s13;s14;s16s17;s16;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s14;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 3.174025 0.000000 2.294021 3.328350 0.000000 2.897547 2.471306 4.091868 0.000000 4.441567 3.346402 5.582036 1.573440 0.000000 3.163943 2.786513 3.531807 1.558714 2.548355 0.000000 5.087534 3.944303 6.528416 2.626541 1.549460 3.958389 0.000000 2.844760 1.257841 3.821583 1.568125 2.459237 2.557288 2.898773 0.000000 2.477747 3.599125 4.334842 1.538729 2.599989 2.538244 3.221590 2.568896 0.000000 4.972434 3.349480 6.283621 3.074682 2.568590 4.437954 1.546143 2.478471 3.783897 0.000000 3.638786 2.434659 5.005228 2.609425 2.977250 3.949479 2.557573 1.518978 3.119995 1.561171 0.000000 2.502761 3.393008 2.472607 2.628269 3.960736 1.555879 5.241593 3.352424 2.912931 5.581857 4.733628 0.000000 1.431352 3.836922 3.592414 2.549244 3.907403 3.164580 4.457896 3.055104 1.420119 4.685226 3.605909 2.828604 0.000000 3.745036 4.892774 5.681158 2.610174 2.983513 3.576301 3.318045 3.763546 1.417117 4.258480 3.978494 4.038334 2.419546 0.000000 1.443356 2.987796 1.236221 3.038718 4.578029 2.577801 5.562282 3.105387 3.143776 5.523181 4.328806 1.520373 2.496348 4.466519 0.000000 2.412385 5.195060 4.507829 3.883492 5.091584 4.475760 5.465305 4.394070 2.500206 5.740941 4.681468 3.940698 1.417701 2.849469 3.553137 0.000000 4.219866 6.015691 6.304997 3.898924 4.389144 4.751559 4.555089 4.906164 2.461463 5.386729 4.971693 4.865335 2.789526 1.411649 5.130215 2.458926 0.000000 3.703516 6.134976 5.816771 4.390110 5.259617 5.117109 5.478245 5.152946 2.852884 6.020057 5.255673 4.829682 2.419788 2.449108 4.764104 1.415793 1.412157 0.000000 2.810625 5.907070 4.502028 5.089551 6.434844 5.500314 6.809451 5.330058 3.876754 6.874335 5.618177 4.636271 2.548038 4.364055 3.885704 1.514852 3.859548 2.564623 0.000000 4.983940 3.200690 5.711600 2.173869 1.108709 2.656527 2.177407 2.690670 3.518132 2.848355 3.381013 4.192929 4.708058 4.055017 4.860199 5.991570 5.465736 6.283427 7.252814 0.000000 4.965621 4.312401 6.137351 2.202301 1.107448 2.813384 2.199814 3.445959 2.832399 3.529565 3.990111 4.162336 4.221063 2.795505 5.048507 5.257347 4.153340 5.202332 6.682396 1.771694 0.000000 4.057941 3.806425 4.467165 2.185289 2.635143 1.106760 4.160085 3.475498 2.951646 4.960901 4.739076 2.166316 3.782586 3.603828 3.492833 4.946402 4.776288 5.342733 6.079884 2.735399 2.457610 0.000000 3.729762 2.371669 3.580338 2.167244 2.869390 1.104577 4.227999 2.592856 3.456416 4.475788 4.058537 2.179969 4.025614 4.549006 2.940639 5.396471 5.779572 6.131172 6.316528 2.546520 3.327481 1.792802 0.000000 6.167670 4.788953 7.510638 3.563830 2.177776 4.715880 1.107078 3.871540 4.222528 2.185756 3.516904 6.110576 5.517994 4.131504 6.557915 6.494152 5.335378 6.388884 7.873382 2.474107 2.525847 4.742997 4.885659 0.000000 5.044787 4.575881 6.791168 2.940741 2.191676 4.377361 1.105749 3.384996 2.969170 2.171893 2.860630 5.471836 4.167375 2.693125 5.741582 4.936316 3.740810 4.731692 6.325572 3.095007 2.521925 4.537192 4.870814 1.775966 0.000000 5.510376 3.237006 6.460277 3.501675 2.882915 4.605533 2.190429 2.741519 4.530125 1.107893 2.185703 5.846421 5.424759 5.129946 5.829654 6.597846 6.347823 6.978660 7.683021 2.719000 3.886344 5.132014 4.378141 2.488321 3.089182 0.000000 5.712284 4.303707 7.167676 4.065605 3.524809 5.495990 2.192444 3.445494 4.527306 1.105785 2.193352 6.580201 5.351896 4.807410 6.425633 6.235288 5.766211 6.395967 7.328892 3.866957 4.367325 5.997375 5.575960 2.559353 2.465443 1.781316 0.000000 4.048971 2.568607 5.143127 3.543240 3.975981 4.707998 3.521505 2.151035 4.079879 2.212918 1.102526 5.357117 4.313226 5.015579 4.709126 5.328949 5.917671 6.040480 6.040569 4.200031 5.030463 5.597542 4.645707 4.365260 3.870347 2.502457 2.563994 0.000000 3.391985 3.229832 5.176249 2.835351 3.348365 4.281156 2.824213 2.171574 2.753236 2.191464 1.105723 4.865813 3.084339 3.431909 4.395275 3.915636 4.192820 4.384993 4.868731 4.028181 4.184736 5.015130 4.640207 3.850130 2.682587 3.095829 2.509979 1.800553 0.000000 2.712341 4.299340 3.181691 3.001262 4.263163 2.188103 5.500163 4.007165 2.763826 6.036509 5.226681 1.106895 2.598805 3.609862 2.145834 3.416576 4.212057 4.138247 4.171438 4.701052 4.237652 2.406656 3.078594 6.367059 5.532754 6.453284 6.970423 5.956748 5.148374 0.000000 3.402876 3.938029 2.599886 3.550726 4.733286 2.187198 6.109521 4.169773 3.996893 6.433005 5.630712 1.101944 3.895275 5.066987 2.125573 4.926292 5.881489 5.827659 5.463238 4.763359 4.884166 2.573642 2.419605 6.901886 6.438900 6.559636 7.472547 6.171668 5.870846 1.788972 0.000000 4.648052 5.227493 6.431915 2.842540 2.609524 3.802935 2.865902 4.085864 2.180222 4.116709 4.241816 4.586990 3.420562 1.093791 5.217478 3.943041 2.165582 3.432724 5.457729 3.669419 2.145616 3.605904 4.686733 3.446914 2.253381 4.925566 4.643030 5.334564 3.855789 4.234274 5.537923 0.000000 5.315029 6.992311 7.383362 4.781955 5.008897 5.631555 5.039148 5.842971 3.449356 6.010382 5.800499 5.832005 3.884732 2.174482 6.198911 3.448131 1.095286 2.176443 4.738937 6.094961 4.610801 5.507592 6.660518 5.656011 4.120214 6.992313 6.278804 6.768627 5.008073 5.121793 6.810103 2.487200 0.000000 4.579846 7.172062 6.633704 5.485959 6.324686 6.175850 6.466479 6.206590 3.948810 6.993100 6.225226 5.781592 3.415900 3.442251 5.656886 2.170552 2.179718 1.095999 2.771177 7.362564 6.221100 6.367828 7.198210 7.341605 5.644369 7.985557 7.277242 6.953823 5.287586 5.017683 6.730435 4.335319 2.509372 0.000000 2.808422 5.976747 3.981149 5.289000 6.734877 5.383645 7.323984 5.581161 4.235692 7.416284 6.125272 4.258878 2.876126 4.868964 3.510362 2.176412 4.496498 3.290656 1.105418 7.454802 6.951858 5.951257 6.159369 8.387794 6.955045 8.126753 7.989396 6.529024 5.523441 3.778796 4.917039 5.942294 5.398417 3.532102 0.000000 3.901180 6.965421 5.568874 6.003316 7.253736 6.460965 7.537678 6.318061 4.667527 7.669839 6.483865 5.613951 3.461862 4.882101 4.961760 2.169018 4.074965 2.666219 1.102963 8.138948 7.414348 6.948383 7.331511 8.568490 6.931601 8.546467 8.032026 6.921009 5.634423 5.027015 6.425028 5.953216 4.762884 2.411872 1.791285 0.000000 2.748523 5.644436 4.370592 5.247528 6.615614 5.774772 6.856075 5.157053 4.203836 6.672175 5.295004 4.979828 2.854721 4.865394 3.944741 2.172618 4.514565 3.307725 1.104495 7.376565 7.030296 6.506000 6.457203 7.947720 6.431810 7.447098 7.058580 5.529686 4.562871 4.742655 5.804955 5.941418 5.428887 3.561538 1.765744 1.794677 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H18O3</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="1.315902"
                                 y3="1.101008"
                                 z3="-0.681849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.708751"
                                 y3="2.060978"
                                 z3="-0.747881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.314482"
                                 y3="3.346983"
                                 z3="-0.214808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.063967"
                                 y3="0.133961"
                                 z3="0.658607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.353347"
                                 y3="-0.647132"
                                 z3="1.109278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.734717"
                                 y3="1.222518"
                                 z3="1.724546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.931192"
                                 y3="-1.605854"
                                 z3="0.037936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.514957"
                                 y3="0.82016"
                                 z3="-0.67734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.156019"
                                 y3="-0.778301"
                                 z3="0.441583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.199365"
                                 y3="-0.886505"
                                 z3="-1.304144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.924385"
                                 y3="-0.128366"
                                 z3="-1.790875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.697171"
                                 y3="1.824227"
                                 z3="1.632873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.307578"
                                 y3="-0.245376"
                                 z3="-0.196101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.233035"
                                 y3="-2.118834"
                                 z3="0.894639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.113457"
                                 y3="2.208063"
                                 z3="0.221877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.477823"
                                 y3="-1.001313"
                                 z3="-0.458707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.391341"
                                 y3="-2.894712"
                                 z3="0.673068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.496759"
                                 y3="-2.344771"
                                 z3="-0.012355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.654852"
                                 y3="-0.37614"
                                 z3="-1.178803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.120686"
                                 y3="0.112095"
                                 z3="1.362264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.139221"
                                 y3="-1.193596"
                                 z3="2.04841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.851587"
                                 y3="0.784209"
                                 z3="2.734072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.472288"
                                 y3="2.036998"
                                 z3="1.611848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.870593"
                                 y3="-2.049402"
                                 z3="0.420575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.232178"
                                 y3="-2.444004"
                                 z3="-0.139727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.025039"
                                 y3="-0.15702"
                                 z3="-1.187771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.51287"
                                 y3="-1.613713"
                                 z3="-2.075923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.13069"
                                 y3="0.452105"
                                 z3="-2.705236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.120355"
                                 y3="-0.859012"
                                 z3="-1.996585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.428361"
                                 y3="1.093245"
                                 z3="2.028149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.754765"
                                 y3="2.735719"
                                 z3="2.249433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.613503"
                                 y3="-2.566517"
                                 z3="1.423158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.428847"
                                 y3="-3.930046"
                                 z3="1.028496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.388803"
                                 y3="-2.954042"
                                 z3="-0.197446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.056051"
                                 y3="0.488711"
                                 z3="-0.619318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.467224"
                                 y3="-1.109427"
                                 z3="-1.316164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.35527"
                                 y3="0.012217"
                                 z3="-2.168419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                        </bondArray>
                        <formula concise="C16H18O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.16939999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H18O3/c1-11-5-4-6-12-15(11)19-14(18)8-10-16(12)9-3-2-7-13(16)17/h4-6H,2-3,7-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,10,7,17,18,14,11,12,5,6,16,9,8,15,13,4,2,3,1/CRV:4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:37OO1O1CCCCC3C3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s4;s4;s7;s8s10;s6;s1s9;s9;s1s3s12;s13;s14;s16s17;s16;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s14;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5057443 0.4020942 0.2909150</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= 11325 NPrTT= 57744 LenC2= 10572 LenP2D= 35189.</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= 226 RedAO= T EigKep= 4.92D-04 NBF= 226</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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= 221 221 222 222 223 MxSgAt= 37 MxSgA2= 37.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-844.683999082949</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.542859182440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.141139900509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.890832694443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.347973512003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.925266955981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034434261538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.068253820357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.142986864375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.083473197416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015219377059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.084818759643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001345562227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.085223764438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000405004796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.085249275635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025511197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.085320297744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071022109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.085318841188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001456556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.085321096134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002254946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.085321116686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.085321261787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000145102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.085321268976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.085321269208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.085321269252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.085321269191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000061</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">-845.085321269</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.408882853754e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.998178493086e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.797821167704e+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=335023094.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174940 IEndB=      174940 NGot=   939524096 MDV=   610349431</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   610349431 LenY=   610297914</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=  25651 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523496 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=334859025.</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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 1.08D-14 1.00D-09 XBig12= 3.63D+02 8.65D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 9.99D+01 1.27D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 3.74D-01 5.54D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 2.26D-04 1.01D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 2.91D-08 1.20D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 3.66D-12 1.73D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 1.67D-15 3.32D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 516 with 114 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 171.59 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">183.867 -4.079 196.497 -12.241 -7.582 134.413</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">302.211 -14.188 404.353 -38.744 -37.883 233.935</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">PT3586.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-28T12:27:03.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-18.80707 -18.76163 -18.75846 -10.03268 -9.98989 -9.97110 -9.93996 -9.93311 -9.92934 -9.92156 -9.91832 -9.91721 -9.91670 -9.91634 -9.91384 -9.91090 -9.90746 -9.90460 -9.89557 -1.00542 -0.95611 -0.94391 -0.79953 -0.77280 -0.73724 -0.71055 -0.69916 -0.68130 -0.65721 -0.63027 -0.60233 -0.58746 -0.56223 -0.53491 -0.53269 -0.51631 -0.48026 -0.46189 -0.44832 -0.43637 -0.42931 -0.42246 -0.41257 -0.40359 -0.40027 -0.38720 -0.38091 -0.37888 -0.37018 -0.36737 -0.35545 -0.35097 -0.34922 -0.34215 -0.34047 -0.33539 -0.33015 -0.32351 -0.31680 -0.30500 -0.30312 -0.29287 -0.29059 -0.28085 -0.26764 -0.23633 -0.23226 -0.21485 -0.19830</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="157">-0.06883 -0.05676 -0.04679 -0.04171 0.05001 0.07034 0.07940 0.08464 0.08726 0.09486 0.10349 0.10813 0.11099 0.11319 0.12545 0.12906 0.13286 0.13666 0.14200 0.14774 0.15234 0.15385 0.16326 0.16562 0.16813 0.17453 0.17804 0.18420 0.18907 0.19176 0.19461 0.20172 0.21472 0.21630 0.22551 0.23222 0.23614 0.24108 0.24482 0.25130 0.25697 0.27223 0.27748 0.28028 0.29120 0.29570 0.30277 0.31442 0.32385 0.32536 0.33651 0.34714 0.35156 0.35840 0.36473 0.37414 0.37798 0.37997 0.39399 0.39958 0.40114 0.41001 0.41538 0.42117 0.42925 0.43496 0.44389 0.46047 0.46998 0.47826 0.48587 0.49041 0.49917 0.50964 0.51504 0.52596 0.52844 0.52957 0.55360 0.57264 0.58577 0.59808 0.60591 0.61005 0.62865 0.64408 0.67009 0.67694 0.69322 0.70159 0.72441 0.72872 0.76511 0.79389 0.81002 0.84575 0.85333 0.86994 0.88849 0.88941 0.90306 0.92482 0.94697 0.96109 0.96574 0.98699 0.99791 1.00441 1.01166 1.01412 1.03654 1.04259 1.05835 1.09082 1.09692 1.10231 1.11467 1.13332 1.14257 1.16287 1.16493 1.17879 1.18393 1.19004 1.20808 1.22437 1.24661 1.26932 1.30253 1.32029 1.34546 1.40028 1.43952 1.47091 1.49142 1.68359 1.74764 1.79997 22.31540 22.42346 22.49289 22.54580 22.55801 22.58454 22.60746 22.61627 22.63634 22.64902 22.66188 22.67151 22.69474 22.69954 22.72774 22.79422 41.53169 41.56023 41.57568</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.275731 -0.182765 -0.153424 0.127177 -0.524427 -0.476118 -0.410445 0.170228 0.347989 -0.412840 -0.517863 -0.533285 0.001034 -0.407392 0.176234 0.338146 -0.269940 -0.421243 -0.787146 0.233507 0.211715 0.221066 0.263033 0.210613 0.220669 0.216051 0.223990 0.241493 0.237816 0.247133 0.256094 0.250038 0.228107 0.240573 0.239944 0.215998 0.253970</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O O C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.275731 -0.182765 -0.153424 0.127177 -0.079205 0.007980 0.020838 0.170228 0.347989 0.027201 -0.038555 -0.030058 0.001034 -0.157354 0.176234 0.338146 -0.041833 -0.180670 -0.077233</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">-3.33900184e-01 -2.38746522e+00 1.06524000e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.83867019e+02 -4.07922451e+00 1.96497049e+02 -1.22405245e+01 -7.58218553e+00 1.34412574e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0005 -0.0001 0.0005 7.4952 9.9465 13.5318 61.9751 67.9935 88.9796</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="105">61.9075 67.9140 88.9741 95.5488 109.5117 136.2929 140.9134 156.1568 222.0950 238.3843 251.6739 284.4614 291.3285 309.2212 346.4139 359.1577 377.5278 408.3395 423.7429 430.9359 483.2603 495.9005 519.6517 539.5576 553.1943 571.9706 597.9200 633.9373 666.8558 697.9678 735.9048 748.2283 762.0768 790.0707 799.4989 821.3780 845.6125 860.0053 887.4056 904.0209 907.8794 938.6508 946.4016 974.0657 978.2331 999.5174 1024.8065 1043.9684 1046.3443 1067.2237 1084.2894 1090.0215 1101.6721 1115.9591 1122.7777 1132.1170 1162.8679 1183.0835 1203.8468 1221.4949 1236.5235 1240.9276 1260.6848 1267.9519 1280.3295 1298.8752 1323.5728 1332.5360 1337.4488 1349.6035 1354.2039 1370.2076 1403.3169 1418.4400 1444.4311 1455.3591 1456.4153 1457.3721 1458.9506 1469.6230 1473.3645 1478.8762 1485.5893 1589.9766 1603.1438 1625.8886 1707.3978 2976.4772 2986.8519 2988.3391 2996.6219 2997.0927 3004.7804 3008.6374 3028.6575 3044.6135 3060.5272 3065.6348 3068.3378 3092.2040 3093.4483 3096.7942 3128.6488 3146.6912 3166.5245</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">4.1970 4.7452 1.4596 2.5015 5.3324 5.1007 3.3216 3.5982 2.6846 3.3309 3.0260 3.5234 3.7124 3.4364 3.4158 2.4784 4.0212 4.6672 3.8102 4.0385 2.3645 2.3451 4.0869 4.7541 4.2064 3.7526 3.8493 5.6272 4.0189 2.9593 3.4877 2.7724 3.4414 1.5421 2.3427 1.8435 3.1542 4.8153 2.6910 1.4464 1.7401 1.8598 2.3719 1.3411 2.8383 1.7607 1.9439 2.1112 1.6652 2.0633 2.4923 1.9431 3.3934 2.6083 2.5257 1.3988 2.7184 1.3022 1.4544 1.5491 1.5115 1.3808 1.3980 2.0351 1.7505 1.3021 1.3299 1.3953 1.4282 1.3981 1.3619 7.9294 1.2439 2.5689 1.1011 1.1007 1.1121 1.0508 2.0534 1.0847 1.0856 1.2047 1.1546 5.6000 8.1097 9.5074 11.4631 1.0601 1.0605 1.0370 1.0626 1.0615 1.0644 1.0617 1.1003 1.1001 1.1017 1.1002 1.0965 1.1026 1.0988 1.1005 1.0866 1.0919 1.0973</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="105">0.0095 0.0129 0.0068 0.0135 0.0377 0.0558 0.0389 0.0517 0.0780 0.1115 0.1129 0.1680 0.1856 0.1936 0.2415 0.1884 0.3377 0.4585 0.4031 0.4419 0.3254 0.3398 0.6502 0.8154 0.7584 0.7233 0.8108 1.3324 1.0530 0.8494 1.1128 0.9145 1.1776 0.5671 0.8823 0.7328 1.3289 2.0983 1.2486 0.6965 0.8450 0.9654 1.2517 0.7497 1.6003 1.0364 1.2028 1.3557 1.0742 1.3846 1.7264 1.3602 2.4266 1.9139 1.8759 1.0563 2.1658 1.0739 1.2419 1.3618 1.3617 1.2528 1.3091 1.9277 1.6906 1.2943 1.3726 1.4597 1.5052 1.5003 1.4715 8.7713 1.4433 3.0452 1.3535 1.3735 1.3898 1.3150 2.5752 1.3803 1.3885 1.5523 1.5013 8.3410 12.2800 14.8079 19.6889 5.5334 5.5740 5.4559 5.6217 5.6178 5.6621 5.6622 5.9465 6.0085 6.0802 6.0921 6.0825 6.2114 6.1951 6.2184 6.2667 6.3698 6.4825</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="105">1.9264 1.1648 0.7960 0.2132 2.3550 0.7883 4.1282 2.1491 0.6878 1.2685 1.5194 0.7486 4.6348 3.4082 1.1921 1.0372 11.0204 1.3606 0.5278 0.8553 0.3265 5.4706 1.2595 10.5327 0.3228 5.9436 0.4443 0.6010 13.8674 0.3919 24.9162 2.4652 16.1430 40.5933 18.2053 17.7297 6.1679 31.3011 54.5701 2.0338 1.0789 3.2822 22.1836 0.7409 44.2359 10.6026 1.6933 63.3479 12.5567 12.6981 134.9217 36.5960 13.9783 8.2754 40.3846 9.3574 19.0885 2.7541 14.4910 16.0570 17.5803 5.5937 8.6342 3.7757 12.8233 14.9060 1.1954 1.0784 2.6266 0.3398 3.9135 2.1083 15.0991 31.5633 6.3955 25.0216 6.2444 18.1471 14.5776 9.3422 18.0842 39.4317 8.5128 1.2806 4.0759 109.5237 321.1441 18.9331 34.3273 20.8522 21.3098 47.5398 16.2418 10.8561 22.0326 32.2428 54.8793 7.9875 12.9919 20.2709 16.8979 19.5554 4.2999 20.7672 19.6145</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="37">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <atom elementType="H"
                        id="a25"
                        x3="-2.231226"
                        y3="2.488016"
                        z3="0.050598"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.112925"
                        y3="0.254251"
                        z3="1.056852"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.590113"
                        y3="1.702854"
                        z3="1.952007"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.281042"
                        y3="-0.393718"
                        z3="2.633758"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.216546"
                        y3="0.886666"
                        z3="1.94859"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.399987"
                        y3="-1.155218"
                        z3="-1.987171"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.69118"
                        y3="-2.781253"
                        z3="-2.219597"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.564006"
                        y3="2.559316"
                        z3="-1.463674"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.500124"
                        y3="3.872539"
                        z3="-1.015371"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.396807"
                        y3="2.854324"
                        z3="0.274117"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.962199"
                        y3="-0.601691"
                        z3="0.734589"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.39345"
                        y3="0.989702"
                        z3="1.434726"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.228011"
                        y3="-0.097779"
                        z3="2.259349"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.16939999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H18O3/c1-11-5-4-6-12-15(11)19-14(18)8-10-16(12)9-3-2-7-13(16)17/h4-6H,2-3,7-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,10,7,17,18,14,11,12,5,6,16,9,8,15,13,4,2,3,1/CRV:4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:37OO1O1CCCCC3C3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s4;s4;s7;s8s10;s6;s1s9;s9;s1s3s12;s13;s14;s16s17;s16;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s14;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
