<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000288789</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.3824"
                        y3="0.92391"
                        z3="-1.28519"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.08801"
                        y3="2.66316"
                        z3="0.0016"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.05331"
                        y3="-1.51607"
                        z3="-0.22487"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.28597"
                        y3="0.67825"
                        z3="0.12383"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.20527"
                        y3="-0.82966"
                        z3="0.36255"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.99195"
                        y3="1.3838"
                        z3="0.67588"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.31625"
                        y3="-0.67943"
                        z3="-0.02763"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.2797"
                        y3="0.67118"
                        z3="0.35074"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.54583"
                        y3="1.3071"
                        z3="0.77858"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.21354"
                        y3="-2.87598"
                        z3="0.48785"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.85932"
                        y3="-1.7391"
                        z3="-1.73566"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.56944"
                        y3="-1.27052"
                        z3="-0.27556"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.47006"
                        y3="1.4113"
                        z3="0.46185"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.81907"
                        y3="0.55832"
                        z3="0.49305"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.7497"
                        y3="-0.53868"
                        z3="-0.15481"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.70226"
                        y3="0.81159"
                        z3="0.21107"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.21522"
                        y3="0.31877"
                        z3="-0.83312"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.63101"
                        y3="0.11902"
                        z3="1.54894"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.41115"
                        y3="-0.34931"
                        z3="-1.09691"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.82974"
                        y3="-0.54885"
                        z3="1.27792"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.22304"
                        y3="-0.78332"
                        z3="-0.04217"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.10661"
                        y3="-1.3098"
                        z3="-0.07759"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.2701"
                        y3="-1.02157"
                        z3="1.4509"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.92055"
                        y3="1.55711"
                        z3="1.77296"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.6639"
                        y3="2.34229"
                        z3="0.39146"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.39199"
                        y3="1.40083"
                        z3="1.87099"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.49618"
                        y3="-2.74989"
                        z3="1.53794"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.98467"
                        y3="-3.49229"
                        z3="0.0130"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.28311"
                        y3="-3.45297"
                        z3="0.45769"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.0448"
                        y3="-2.44113"
                        z3="-1.9373"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.76104"
                        y3="-2.12551"
                        z3="-2.21734"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.59366"
                        y3="-0.79043"
                        z3="-2.23044"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.6194"
                        y3="-2.31788"
                        z3="-0.57335"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.2339"
                        y3="1.65768"
                        z3="-1.5528"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.41567"
                        y3="2.46808"
                        z3="0.72869"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.41172"
                        y3="3.27955"
                        z3="0.3501"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.70848"
                        y3="-1.01568"
                        z3="-0.35036"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.62021"
                        y3="1.38884"
                        z3="0.29546"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.56659"
                        y3="0.64736"
                        z3="-1.65135"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.33556"
                        y3="0.29501"
                        z3="2.58013"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.71333"
                        y3="-0.53337"
                        z3="-2.12659"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.45754"
                        y3="-0.88648"
                        z3="2.1005"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.15602"
                        y3="-1.30155"
                        z3="-0.25047"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
               </bondArray>
               <formula concise="C19H22O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.20209999999986</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/C19H22O2/c1-18(2)13-19(21,12-14-8-4-3-5-9-14)17(20)15-10-6-7-11-16(15)18/h3-11,17,20-21H,12-13H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,21,19,20,16,15,17,18,13,12,9,5,14,8,7,6,3,4,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3/rA:43OOCCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s2s4;s3;s6s7;s4;s3;s3;s7;s8;s9;s12;s13s15;s14;s14;s17;s18;s19s20;s5;s5;s6;s9;s9;s10;s10;s10;s11;s11;s11;s12;s1;s13;s2;s15;s16;s17;s18;s19;s20;s21;/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-32246.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=000288789.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000288789</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">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 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="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">4 34 6 36 5 7 10 11 5 6 9 22 23 8 24 8 12 13 14 25 26 27 28 29 30 31 32 15 33 16 35 17 18 16 37 38 19 39 20 40 21 41 21 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.4335 0.9949 1.4494 0.9792 1.5493 1.5277 1.5437 1.5394 1.5288 1.5607 1.5529 1.1121 1.107 1.5073 1.113 1.4031 1.4076 1.4061 1.5044 1.1115 1.1072 1.0947 1.0954 1.0952 1.0941 1.0929 1.1024 1.394 1.09 1.3931 1.0913 1.4047 1.4025 1.3998 1.0886 1.0876 1.3951 1.0946 1.3987 1.087 1.4 1.0888 1.3972 1.0885 1.0874</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="80">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 A74 A75 A76 A77 A78 A79 A80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">4 6 5 5 5 7 7 10 1 1 1 5 5 6 3 3 3 4 4 22 2 2 2 4 4 8 3 3 8 6 6 7 4 4 4 14 14 25 3 3 3 27 27 28 3 3 3 30 30 31 7 7 15 8 8 16 9 9 17 12 12 16 13 13 15 14 14 19 14 14 20 17 17 21 18 18 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">34 36 7 10 11 10 11 11 5 6 9 6 9 9 4 22 23 22 23 23 4 8 24 8 24 24 8 12 12 7 13 13 14 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 15 33 33 16 35 35 17 18 18 16 37 37 15 38 38 19 39 39 20 40 40 21 41 41 21 42 42 20 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="80">110.4321 110.1397 112.333 107.4317 109.5072 109.6958 108.0725 109.7889 109.0294 108.9835 106.8858 110.3309 112.1114 109.3967 114.8771 108.4861 110.0917 108.7398 108.7481 105.4733 106.7837 105.0907 108.9887 114.1757 111.5033 109.9418 122.7134 118.9009 118.3539 122.3805 117.2181 120.3933 113.8947 108.4509 109.7292 107.9106 110.3034 106.2341 111.6042 111.627 111.2972 107.389 107.8441 106.8397 111.5715 112.321 110.2522 107.8274 106.8608 107.7745 121.204 119.4996 119.2953 120.5283 119.1332 120.3281 120.1823 120.1958 119.6095 120.0253 120.0078 119.9661 119.4903 120.2679 120.2414 120.1306 119.1711 120.6902 119.9882 120.405 119.6068 120.2082 119.8488 119.943 120.2927 119.7348 119.9725 119.7703 120.0659 120.1638</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="126">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 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="126">34 34 34 36 36 36 7 7 7 10 10 10 11 11 11 5 5 10 10 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 10 1 1 1 6 6 6 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 5 5 5 6 6 6 2 2 4 4 24 24 3 3 12 12 3 3 8 8 6 6 7 7 4 4 25 25 26 26 7 7 33 33 8 8 35 35 9 9 18 18 9 9 17 17 12 12 37 37 14 14 39 39 14 14 40 40 17 17 41 41 18 18 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="126">1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="126">4 4 4 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="126">5 6 9 4 8 24 4 22 23 4 22 23 4 22 23 8 12 8 12 8 12 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 3 22 23 3 22 23 3 22 23 2 8 24 2 8 24 2 8 24 14 25 26 14 25 26 14 25 26 7 13 7 13 7 13 6 13 6 13 15 33 15 33 16 35 16 35 17 18 17 18 17 18 16 37 16 37 15 38 15 38 19 39 19 39 20 40 20 40 13 38 13 38 21 41 21 41 21 42 21 42 20 43 20 43 19 43 19 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="126">-134.6809 -14.1959 103.933 73.5538 -164.8208 -47.0223 40.6996 162.5985 -82.4517 161.4222 -76.6788 38.271 -79.3885 42.5104 157.4602 -13.9685 168.118 -133.3775 48.709 106.9483 -70.9652 -69.1801 170.6352 51.3583 53.1929 -66.9919 173.7312 171.8114 51.6266 -67.6503 -64.7881 174.001 53.7875 172.552 51.3411 -68.8725 52.9365 -68.2744 171.512 63.7538 -58.0075 -172.3796 -55.8999 -177.6612 67.9668 -178.0965 60.1422 -54.2298 39.5554 -76.1325 158.5096 159.2368 43.5489 -81.809 -76.9817 167.3304 41.9725 71.6217 -48.5374 -164.1793 -47.7927 -167.9519 76.4063 -170.5199 69.3209 -46.3209 -135.6513 45.3836 -18.98 162.0549 107.198 -71.7671 3.8541 -177.2129 -178.2215 0.7115 177.8018 -1.8241 -0.2034 -179.8293 178.3499 -2.8186 -0.6368 178.1947 -55.9982 125.2907 64.4645 -114.2466 -179.8876 1.4013 -0.3903 179.9448 179.2363 -0.4285 0.0348 179.8214 -178.7827 1.0039 -178.5582 2.4689 0.1604 -178.8124 178.4813 -1.455 -0.2372 179.8265 0.4736 -179.3131 -179.8614 0.3519 0.0568 -179.9433 179.0138 -0.9863 0.0976 -179.8954 -179.9656 0.0413 -0.1972 179.8403 179.8029 -0.1596 0.1199 -179.9176 -179.8871 0.0754</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="126">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">258</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">258</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">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 14535 NPrTT= 73660 LenC2= 13121 LenP2D= 42160.</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= 254 RedAO= T EigKep= 4.36D-04 NBF= 254</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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 12 out of a maximum of 258</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="123">0.00127 0.00225 0.00244 0.00248 0.00494 0.00652 0.00793 0.01075 0.01175 0.01288 0.01508 0.01588 0.02051 0.02061 0.02072 0.02077 0.02091 0.02100 0.02103 0.02110 0.02115 0.02117 0.02127 0.02128 0.02130 0.02149 0.03412 0.03516 0.04200 0.04574 0.04833 0.05149 0.05246 0.05339 0.05417 0.05508 0.05539 0.05635 0.06164 0.06797 0.07159 0.08047 0.08528 0.08924 0.09612 0.09969 0.12982 0.13322 0.13979 0.15086 0.15930 0.15952 0.15969 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16003 0.16017 0.16028 0.16238 0.16459 0.16787 0.17294 0.19464 0.21992 0.22003 0.22028 0.22412 0.22645 0.22761 0.23716 0.24559 0.25998 0.27024 0.27257 0.28221 0.28618 0.29218 0.29373 0.29849 0.31754 0.32268 0.32417 0.32509 0.32899 0.32994 0.33385 0.33985 0.34212 0.34263 0.34324 0.34331 0.34462 0.34646 0.34784 0.34959 0.34979 0.35003 0.35059 0.35094 0.35119 0.35312 0.37068 0.40506 0.41262 0.41600 0.41790 0.42323 0.44272 0.45171 0.45241 0.45790 0.45853 0.45924 0.46414 0.48011 0.50687 0.51613</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.45559468D-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">0.00115408 0.00000096</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000058 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="251">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 A74 A75 A76 A77 A78 A79 A80 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 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="251">2.78911 1.88645 2.81904 1.87232 2.94349 2.91487 2.94527 2.94827 2.90238 2.93903 2.96051 2.08724 2.09859 2.87749 2.10163 2.68942 2.68466 2.68000 2.87779 2.09822 2.09544 2.08994 2.08736 2.09102 2.09152 2.08878 2.08084 2.66230 2.07076 2.66139 2.06772 2.68509 2.68069 2.67230 2.07098 2.07038 2.66890 2.06826 2.67224 2.07429 2.67415 2.07147 2.67066 2.07130 2.07102 1.84085 1.90253 1.94793 1.86800 1.91754 1.92606 1.90632 1.89716 1.91040 1.87781 1.91134 1.90250 1.94742 1.91303 2.02903 1.90005 1.90195 1.90309 1.86390 1.85841 1.89891 1.87322 1.89798 1.97631 1.89768 1.91826 2.14454 2.08103 2.05739 2.12587 2.06010 2.09681 2.01878 1.87163 1.89195 1.90521 1.90064 1.87018 1.94272 1.95152 1.91655 1.88478 1.88997 1.87596 1.91831 1.93709 1.92342 1.88515 1.89274 1.90616 2.12825 2.08041 2.07452 2.11390 2.06727 2.10171 2.11719 2.09851 2.06742 2.08879 2.09392 2.10047 2.08121 2.09872 2.10325 2.10495 2.07370 2.10423 2.11273 2.08401 2.08644 2.10215 2.08842 2.09261 2.09466 2.09254 2.09598 2.08446 2.09985 2.09888 -2.65573 -0.59073 1.48739 1.38000 -2.75869 -0.68431 0.64846 2.80513 -1.45782 2.75747 -1.36905 0.65119 -1.46881 0.68785 2.70809 -0.15283 3.01193 -2.22760 0.93716 1.97095 -1.14747 -1.15948 3.01398 0.93320 0.96335 -1.14637 3.05603 3.05352 0.94379 -1.13698 -1.06281 3.13613 1.02225 3.07832 0.99408 -1.11980 0.97590 -1.10834 3.06096 1.04048 -1.11460 -3.11619 -1.00908 3.11902 1.11743 -3.12428 1.00382 -0.99777 0.86393 -1.21727 2.92843 2.93402 0.85281 -1.28467 -1.21311 2.98887 0.85138 1.22153 -0.90830 -2.92209 -0.89635 -3.02618 1.24322 -3.00541 1.14794 -0.86585 -2.51191 0.66036 -0.41599 2.75628 1.71001 -1.40090 0.05299 -3.11992 -3.11148 -0.00120 3.12572 -0.01420 0.00614 -3.13378 3.10884 -0.05949 -0.00261 3.11225 -1.07956 2.07476 1.03227 -2.09660 3.06868 -0.06019 -0.00724 3.13891 3.13268 -0.00435 0.00159 3.13884 -3.11275 0.02450 -3.12858 0.03927 0.00051 -3.11483 3.12667 -0.01226 -0.00256 -3.14148 0.00324 -3.13399 3.14025 0.00302 0.00296 -3.13936 3.11784 -0.02449 0.00115 -3.13868 3.14007 0.00024 -0.00437 3.13668 3.13795 -0.00418 0.00233 -3.13873 -3.14103 0.00110</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">0.000081 0.000007 0.006930 0.001154</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">-5.257720e-08</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="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">4 34 6 36 5 7 10 11 5 6 9 22 23 8 24 8 12 13 14 25 26 27 28 29 30 31 32 15 33 16 35 17 18 16 37 38 19 39 20 40 21 41 21 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.4759 0.9983 1.4918 0.9908 1.5576 1.5425 1.5586 1.5602 1.5359 1.5553 1.5666 1.1045 1.1105 1.5227 1.1121 1.4232 1.4207 1.4182 1.5229 1.1103 1.1089 1.106 1.1046 1.1065 1.1068 1.1053 1.1011 1.4088 1.0958 1.4083 1.0942 1.4209 1.4186 1.4141 1.0959 1.0956 1.4123 1.0945 1.4141 1.0977 1.4151 1.0962 1.4133 1.0961 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="80">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 A74 A75 A76 A77 A78 A79 A80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">4 6 5 5 5 7 7 10 1 1 1 5 5 6 3 3 3 4 4 22 2 2 2 4 4 8 3 3 8 6 6 7 4 4 4 14 14 25 3 3 3 27 27 28 3 3 3 30 30 31 7 7 15 8 8 16 9 9 17 12 12 16 13 13 15 14 14 19 14 14 20 17 17 21 18 18 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">34 36 7 10 11 10 11 11 5 6 9 6 9 9 4 22 23 22 23 23 4 8 24 8 24 24 8 12 12 7 13 13 14 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 15 33 33 16 35 35 17 18 18 16 37 37 15 38 38 19 39 39 20 40 40 21 41 41 21 42 42 20 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="80">105.4728 109.0067 111.6082 107.0283 109.8669 110.3553 109.2238 108.6992 109.458 107.5907 109.5119 109.0053 111.5787 109.6084 116.2549 108.8646 108.9736 109.0391 106.7938 106.4789 108.7997 107.3277 108.746 113.2342 108.7292 109.908 122.8732 119.2341 117.8799 121.8035 118.0349 120.1382 115.6674 107.2365 108.4007 109.1606 108.8989 107.1533 111.3098 111.814 109.8101 107.9901 108.2874 107.4847 109.911 110.9872 110.204 108.0114 108.4463 109.2152 121.94 119.1985 118.8614 121.1173 118.4457 120.4191 121.3061 120.2358 118.4542 119.6787 119.9729 120.3479 119.2445 120.2476 120.5073 120.6046 118.8144 120.5636 121.0506 119.4052 119.544 120.4441 119.6579 119.898 120.0154 119.894 120.0906 119.4306 120.3124 120.257</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="125">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 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="125">34 34 34 36 36 36 7 7 7 10 10 10 11 11 11 5 5 10 10 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 10 1 1 1 6 6 6 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 5 5 5 6 6 6 2 2 4 4 24 24 3 3 12 12 3 3 8 8 6 6 7 7 4 4 25 25 26 26 7 7 33 33 8 8 35 35 9 9 18 18 9 9 17 17 12 12 37 37 14 14 39 39 14 14 40 40 17 17 41 41 18 18 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="125">1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="125">4 4 4 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="125">5 6 9 4 8 24 4 22 23 4 22 23 4 22 23 8 12 8 12 8 12 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 3 22 23 3 22 23 3 22 23 2 8 24 2 8 24 2 8 24 14 25 26 14 25 26 14 25 26 7 13 7 13 7 13 6 13 6 13 15 33 15 33 16 35 16 35 17 18 17 18 17 18 16 37 16 37 15 38 15 38 19 39 19 39 20 40 20 40 13 38 13 38 21 41 21 41 21 42 21 42 20 43 20 43 19 43 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="125">-152.1622 -33.8463 85.2214 79.068 -158.0613 -39.2082 37.1543 160.7221 -83.5268 157.9914 -78.4408 37.3103 -84.1568 39.411 155.1621 -8.7563 172.5712 -127.6322 53.6953 112.9274 -65.7452 -66.4333 172.6882 53.4684 55.1962 -65.6823 175.0979 174.9539 54.0754 -65.1444 -60.8948 179.6872 58.5704 176.3749 56.9568 -64.1599 55.9151 -63.503 175.3802 59.6154 -63.8619 -178.5448 -57.816 178.7067 64.0239 -179.0081 57.5145 -57.1683 49.4998 -69.7445 167.7867 168.107 48.8627 -73.6061 -69.5062 171.2494 48.7807 69.9884 -52.0419 -167.4237 -51.3568 -173.3872 71.2311 -172.1975 65.7721 -49.6097 -143.9217 37.836 -23.8345 157.9232 97.9765 -80.2658 3.036 -178.758 -178.2745 -0.0685 179.0907 -0.8135 0.352 -179.5522 178.1233 -3.4083 -0.1494 178.319 -61.8541 118.8751 59.1445 -120.1262 175.8224 -3.4484 -0.4151 179.8465 179.4895 -0.249 0.0911 179.8422 -178.3472 1.4038 -179.2544 2.2498 0.029 -178.4668 179.1447 -0.7023 -0.1466 -179.9936 0.1859 -179.5645 179.9233 0.1729 0.1697 -179.8723 178.6391 -1.4029 0.066 -179.833 179.9128 0.0138 -0.2505 179.7187 179.7916 -0.2392 0.1333 -179.8359 -179.9679</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="125">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.382397"
                                 y3="0.923909"
                                 z3="-1.285188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.088006"
                                 y3="2.663159"
                                 z3="0.001596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.053308"
                                 y3="-1.516068"
                                 z3="-0.224869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.285971"
                                 y3="0.678254"
                                 z3="0.123827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.205268"
                                 y3="-0.829656"
                                 z3="0.362551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.991946"
                                 y3="1.3838"
                                 z3="0.675883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.316253"
                                 y3="-0.679431"
                                 z3="-0.027628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.279696"
                                 y3="0.671184"
                                 z3="0.350737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.545825"
                                 y3="1.307098"
                                 z3="0.778577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.213535"
                                 y3="-2.875983"
                                 z3="0.487854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.859323"
                                 y3="-1.739098"
                                 z3="-1.735656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.56944"
                                 y3="-1.270518"
                                 z3="-0.275556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.470062"
                                 y3="1.411302"
                                 z3="0.461854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.819066"
                                 y3="0.558322"
                                 z3="0.493052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.7497"
                                 y3="-0.538681"
                                 z3="-0.154808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.702262"
                                 y3="0.811593"
                                 z3="0.211069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.21522"
                                 y3="0.318773"
                                 z3="-0.833117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.631012"
                                 y3="0.119024"
                                 z3="1.548935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.411151"
                                 y3="-0.349314"
                                 z3="-1.096912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.829742"
                                 y3="-0.54885"
                                 z3="1.277922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.223043"
                                 y3="-0.783321"
                                 z3="-0.042165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.10661"
                                 y3="-1.309804"
                                 z3="-0.077588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.270097"
                                 y3="-1.021571"
                                 z3="1.450902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.920552"
                                 y3="1.557113"
                                 z3="1.772961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.663903"
                                 y3="2.342286"
                                 z3="0.391455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.391986"
                                 y3="1.40083"
                                 z3="1.870988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.496175"
                                 y3="-2.74989"
                                 z3="1.53794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.984665"
                                 y3="-3.49229"
                                 z3="0.013003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.283107"
                                 y3="-3.452967"
                                 z3="0.45769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.044803"
                                 y3="-2.44113"
                                 z3="-1.937303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.761035"
                                 y3="-2.12551"
                                 z3="-2.217337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.593657"
                                 y3="-0.790431"
                                 z3="-2.230438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.619399"
                                 y3="-2.317879"
                                 z3="-0.573345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.233903"
                                 y3="1.657683"
                                 z3="-1.552797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.415671"
                                 y3="2.468075"
                                 z3="0.728691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.411724"
                                 y3="3.279549"
                                 z3="0.350099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.708481"
                                 y3="-1.015678"
                                 z3="-0.350358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.620212"
                                 y3="1.388841"
                                 z3="0.295461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.566585"
                                 y3="0.647364"
                                 z3="-1.651346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.335555"
                                 y3="0.295008"
                                 z3="2.580128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.71333"
                                 y3="-0.533373"
                                 z3="-2.126594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.457539"
                                 y3="-0.886477"
                                 z3="2.100496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.156016"
                                 y3="-1.30155"
                                 z3="-0.250466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                        </bondArray>
                        <formula concise="C19H22O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.20209999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H22O2/c1-18(2)13-19(21,12-14-8-4-3-5-9-14)17(20)15-10-6-7-11-16(15)18/h3-11,17,20-21H,12-13H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,21,19,20,16,15,17,18,13,12,9,5,14,8,7,6,3,4,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3/rA:43OOCCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s2s4;s3;s6s7;s4;s3;s3;s7;s8;s9;s12;s13s15;s14;s14;s17;s18;s19s20;s5;s5;s6;s9;s9;s10;s10;s10;s11;s11;s11;s12;s1;s13;s2;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 2.615892 0.000000 3.023080 4.185502 0.000000 1.433516 2.417147 2.594283 0.000000 2.412760 3.742005 1.549270 1.528821 0.000000 2.438466 1.449362 3.037162 1.560651 2.535919 0.000000 3.381548 3.561229 1.527709 2.939016 2.555949 2.550615 0.000000 3.134782 2.347337 2.572824 2.575691 2.903051 1.507263 1.403089 0.000000 2.399901 3.062624 3.966442 1.552860 2.556538 2.541006 4.417229 3.901544 0.000000 4.486631 5.561861 1.543702 3.874743 2.493222 4.269685 2.511284 3.706467 5.019637 0.000000 2.972608 4.738165 1.539432 3.257755 2.522481 3.947860 2.482519 3.489979 4.624437 2.522295 0.000000 4.631618 4.659200 2.528593 4.338365 3.853565 3.820225 1.407597 2.413688 5.824194 2.951373 3.113871 0.000000 4.258069 2.730050 3.857691 3.841797 4.305787 2.487493 2.437628 1.406091 5.026957 4.844936 4.644354 2.783129 0.000000 3.038609 4.465096 4.451268 2.562671 2.962339 3.903672 5.307979 5.101996 1.504438 5.296824 4.876046 6.689426 6.346785 0.000000 5.454846 4.866646 3.824070 5.188116 4.990394 4.301941 2.440830 2.796474 6.626594 4.287244 4.367507 1.393980 2.412505 7.675243 0.000000 5.301430 4.066328 4.350047 4.990777 5.176920 3.782845 2.823680 2.430648 6.293344 5.083900 5.006390 2.419768 1.393148 7.530872 1.399770 0.000000 2.931799 4.970980 4.685823 3.102494 3.436324 4.594737 5.678241 5.632034 2.522147 5.618301 4.653097 6.990589 6.896634 1.404652 8.039607 8.001232 0.000000 4.385612 5.579965 5.269038 3.678719 3.747429 4.871716 6.204276 6.056156 2.520511 5.793582 5.865515 7.556858 7.299108 1.402543 8.577392 8.468352 2.426305 0.000000 4.229350 6.365724 5.655271 4.423032 4.477746 5.944741 6.819847 6.921310 3.804110 6.366524 5.487931 8.075461 8.224539 2.426216 9.211113 9.279699 1.395055 2.797939 0.000000 5.340171 6.853156 6.148509 4.845985 4.722554 6.163573 7.265450 7.272707 3.804997 6.523876 6.547045 8.572068 8.567083 2.425834 9.685996 9.687522 2.795700 1.398734 2.419684 0.000000 5.281249 7.190930 6.321620 5.151547 5.034283 6.621034 7.540026 7.652519 4.308759 6.788939 6.385656 8.809063 8.980004 2.804562 9.976379 10.055822 2.423132 2.424951 1.400008 1.397244 0.000000 2.640503 4.539498 2.174737 2.160183 1.112062 3.496735 3.480784 3.946498 2.788208 2.855821 2.607369 4.680404 5.351761 2.597697 5.907365 6.190851 2.769354 3.325618 3.589088 4.034621 4.150116 0.000000 3.359121 4.185949 2.191834 2.156568 1.107042 2.824751 2.998719 3.252265 2.739015 2.562707 3.456094 4.217188 4.570107 3.148139 5.292433 5.442612 3.960684 3.550538 4.908321 4.587347 5.178580 1.766101 0.000000 3.383918 2.095021 3.667886 2.224350 2.992222 1.112976 3.192527 2.157513 2.671015 4.624898 4.814473 4.382753 2.870586 4.076824 4.771899 4.158923 5.042791 4.778600 6.348046 6.143779 6.820269 3.969021 2.858492 0.000000 2.542672 2.797848 4.759200 2.176999 3.491370 2.837803 5.014783 4.283248 1.111495 5.959805 5.248711 6.394149 5.218169 2.127734 7.052140 6.550085 2.828563 3.186247 4.123993 4.378016 4.756566 3.724022 3.792184 3.033886 0.000000 3.347861 3.352381 4.345155 2.190424 2.942575 2.666777 4.656529 4.040395 1.107165 5.195472 5.285397 6.029884 5.062142 2.155246 6.751730 6.343689 3.436163 2.599997 4.581134 3.996392 4.807044 3.350511 2.702431 2.319885 1.774626 0.000000 4.999588 5.641636 2.196803 4.114357 2.822011 4.252621 2.722192 3.705011 5.127333 1.094744 3.484783 3.126618 4.729663 5.536909 4.282554 4.972297 6.102118 5.875273 6.899399 6.702941 7.177187 3.385006 2.472727 4.351649 6.101703 5.067630 0.000000 5.176012 6.220424 2.197604 4.749895 3.465200 5.020075 2.832627 4.187556 6.007045 1.095427 2.719905 2.744276 5.143256 6.301884 4.049368 5.093915 6.502225 6.851022 7.212258 7.529940 7.700170 3.785160 3.640873 5.452179 6.891847 6.228684 1.764997 0.000000 4.757895 6.185700 2.193325 4.183575 2.670079 4.893299 3.472998 4.583277 5.109421 1.095224 2.842558 4.012570 5.815308 5.071012 5.368302 6.146237 5.303819 5.410200 5.838279 5.936994 6.139589 2.609786 2.684062 5.218925 6.113934 5.325664 1.769969 1.759145 0.000000 3.454163 5.558900 2.192089 3.753428 2.819346 4.728204 3.451076 4.462776 4.894417 2.726980 1.094054 4.068759 5.685911 4.806775 5.378908 6.073519 4.411807 5.676254 4.993744 6.138370 5.838671 2.462558 3.687037 5.524395 5.587831 5.597151 3.778773 2.944774 2.610861 0.000000 3.842155 5.320525 2.200506 4.187168 3.493051 4.612752 2.682207 3.832168 5.629709 2.860249 1.092893 2.787804 4.754774 5.960410 3.962849 4.813995 5.714341 6.949598 6.519671 7.625027 7.437082 3.669781 4.335915 5.494598 6.204611 6.252281 3.816033 2.625360 3.331994 1.767339 0.000000 2.187496 4.141695 2.181773 2.910901 2.713561 3.651386 2.798576 3.411966 4.246314 3.481794 1.102432 3.592678 4.513288 4.569815 4.652345 5.040642 4.205994 5.740958 5.150492 6.463761 6.214707 2.792028 3.788372 4.652422 4.667421 5.056293 4.342199 3.777297 3.796258 1.764079 1.773522 0.000000 5.199065 5.616872 2.710933 4.971396 4.209369 4.708132 2.163448 3.403414 6.453502 2.688086 3.050242 1.090018 3.873078 7.131870 2.149023 3.403159 7.330173 7.937949 8.284872 8.828626 8.990317 4.857690 4.572326 5.272996 7.110644 6.702055 3.025267 2.096521 3.671825 3.827964 2.488621 3.772820 0.000000 0.994919 2.038777 3.536596 2.010129 3.169903 2.369948 3.482014 2.963426 2.953921 5.067353 3.458715 4.618605 3.819980 3.835976 5.212563 4.877840 3.769227 5.189006 5.080590 6.206630 6.165936 3.574800 4.056430 3.397391 2.801868 3.798920 5.529257 5.660311 5.492105 4.121149 4.133557 2.565518 5.312815 0.000000 4.567875 2.446375 4.728999 4.155896 4.911241 2.655727 3.418703 2.159191 5.095763 5.785012 5.505291 3.874175 1.091297 6.524924 3.405993 2.160366 7.143351 7.473057 8.516434 8.797177 9.262460 5.947561 5.126802 2.854115 5.092310 5.055435 5.618408 6.171381 6.704113 6.524613 5.702449 5.228582 4.964087 3.998196 0.000000 2.975539 0.979157 4.872388 2.702723 4.155286 2.009143 4.409471 3.208253 2.811788 6.209062 5.453213 5.573663 3.585564 4.226525 5.801021 4.951651 4.829174 5.269710 6.206659 6.556711 6.957829 4.852877 4.491801 2.291338 2.277806 3.015967 6.240283 6.960286 6.734604 6.171953 6.134088 4.822552 6.517141 2.506608 3.134568 0.000000 6.460240 5.916629 4.683671 6.247216 5.959469 5.390396 3.424095 3.885049 7.700308 4.936383 5.094774 2.155466 3.400065 8.712513 1.088589 2.160231 9.035832 9.597968 10.168989 10.673489 10.938336 6.826886 6.244035 5.835409 8.135002 7.822437 4.931195 4.486919 6.002333 6.052070 4.505515 5.454068 2.471784 6.209970 4.307883 6.855308 0.000000 6.224623 4.717111 5.437449 5.951251 6.233975 4.643877 3.911302 3.417182 7.182769 6.135515 6.047768 3.406452 2.156696 8.482347 2.162377 1.087644 8.971265 9.421718 10.275608 10.673398 11.063836 7.257547 6.468452 4.929313 7.346877 7.187026 5.973318 6.092817 7.207920 7.123138 5.792932 6.032881 4.300913 5.700935 2.492476 5.541309 2.491302 0.000000 2.231866 4.489062 4.451842 2.890224 3.437032 4.315261 5.314034 5.243600 2.716933 5.592804 4.176021 6.574334 6.441298 2.161046 7.561373 7.505445 1.094622 3.413788 2.168683 3.890169 3.419516 2.904952 4.205133 4.971282 2.803682 3.788698 6.182144 6.373435 5.420470 4.054616 5.170829 3.519905 6.944145 2.978790 6.690811 4.450225 8.540199 8.447691 0.000000 4.904827 5.641353 5.514537 3.934495 3.997651 4.851689 6.300227 6.053324 2.733687 5.926805 6.352998 7.634446 7.214542 2.166098 8.575912 8.395582 3.415448 1.087025 3.884930 2.154166 3.406145 3.821920 3.522153 4.512081 3.431626 2.345886 5.805444 7.017015 5.625547 6.270602 7.406066 6.305429 8.071119 5.628409 7.330013 5.284185 9.596887 9.307091 4.315187 0.000000 4.646355 6.957191 6.151127 5.112137 5.158125 6.639247 7.337713 7.516019 4.675515 6.888461 5.714986 8.519038 8.800553 3.412122 9.666277 9.794232 2.154894 3.886714 1.088777 3.406541 2.160353 4.220154 5.725306 7.163609 4.889682 5.545550 7.543190 7.628644 6.337739 5.129834 6.667873 5.314224 8.662068 5.441055 9.123705 6.851172 10.583089 10.786257 2.495699 4.973702 0.000000 6.363758 7.736243 6.942250 5.753322 5.532633 6.984235 8.062482 8.084106 4.675548 7.145766 7.439474 9.342348 9.363065 3.410698 10.459211 10.472580 3.884161 2.156723 3.406889 1.088462 2.157922 4.884039 5.229701 6.838016 5.266631 4.670457 7.221005 8.156855 6.499284 6.999752 8.502158 7.441988 9.570222 7.225774 9.584817 7.407288 11.432558 11.452152 4.978614 2.475635 4.306602 0.000000 6.273595 8.261859 7.212560 6.206218 6.000823 7.691722 8.498002 8.684144 5.396094 7.571938 7.184164 9.725538 10.026382 3.891938 10.932784 11.071612 3.407816 3.410501 2.160504 2.159058 1.087377 5.052371 6.133277 7.895823 5.819681 5.873620 7.990752 8.434420 6.825861 6.526425 8.199219 7.052632 9.833408 7.161298 10.333732 8.030091 11.868361 12.091972 4.317956 4.303052 2.488231 2.487404 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6989931 0.1875065 0.1669991</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-9.90450 -9.90428 -9.90412 -9.89936 -9.89694 -9.89617 -9.89512 -9.89465 -9.89449 -9.89379 -9.89368 -9.89269 -9.88562 -9.88532 -9.87404 -9.85998 -0.96928 -0.92717 -0.79013 -0.77873 -0.74401 -0.72003 -0.70066 -0.67057 -0.66707 -0.66149 -0.61677 -0.61371 -0.60716 -0.55316 -0.54846 -0.54051 -0.52443 -0.51408 -0.49120 -0.47794 -0.46289 -0.45139 -0.44449 -0.42256 -0.41174 -0.40138 -0.39842 -0.39117 -0.38665 -0.37843 -0.37371 -0.36755 -0.35845 -0.35255 -0.34852 -0.34229 -0.33472 -0.32548 -0.31630 -0.31321 -0.30965 -0.30600 -0.30136 -0.29688 -0.29159 -0.28689 -0.27741 -0.26855 -0.26229 -0.24362 -0.22155 -0.21775 -0.21697 -0.21242 -0.20231</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="178">-0.03653 -0.02941 -0.02862 -0.02604 0.03027 0.07334 0.08322 0.09480 0.09717 0.10349 0.10831 0.11345 0.11892 0.12202 0.12389 0.13420 0.13960 0.14098 0.14407 0.14790 0.14877 0.15556 0.16229 0.16708 0.17197 0.17605 0.18061 0.18307 0.18873 0.19192 0.19535 0.20525 0.20898 0.21640 0.22110 0.22978 0.23413 0.24171 0.24221 0.25408 0.25518 0.26647 0.27301 0.27979 0.28342 0.28808 0.29059 0.29165 0.29705 0.30794 0.31639 0.32164 0.33289 0.33800 0.34304 0.34751 0.35509 0.35884 0.36577 0.37145 0.37613 0.38115 0.38371 0.38936 0.39444 0.40055 0.40699 0.41235 0.41355 0.41745 0.42238 0.42714 0.43229 0.43495 0.44030 0.44601 0.45438 0.45909 0.47178 0.48547 0.48848 0.49555 0.50645 0.51793 0.52445 0.53185 0.53887 0.54271 0.55975 0.58087 0.59380 0.60267 0.61010 0.62133 0.62555 0.63745 0.64271 0.65504 0.65977 0.66898 0.68452 0.69812 0.71928 0.72213 0.75202 0.76134 0.77931 0.78967 0.82611 0.83090 0.84691 0.86360 0.87353 0.88594 0.91311 0.91839 0.92997 0.93298 0.94567 0.95089 0.96079 0.97537 0.99033 0.99257 1.01163 1.02924 1.03199 1.05091 1.06278 1.07159 1.10393 1.10890 1.12553 1.13440 1.14258 1.14928 1.17547 1.18541 1.19413 1.20560 1.21592 1.22515 1.25515 1.27453 1.29407 1.30471 1.32762 1.34213 1.37379 1.39533 1.39765 1.48343 1.50285 1.52337 1.53620 1.74087 1.84115 22.31965 22.39142 22.52723 22.56377 22.57094 22.59295 22.59498 22.61954 22.65634 22.66005 22.67978 22.69807 22.69936 22.71060 22.72505 22.75154 22.77405 22.80917 22.82725 41.50425 41.60095</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="254">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  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">21  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">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>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  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="254">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="254">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0488 0.7370 1.7321</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8830</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-123.4285 -117.9818 -122.5011</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.6826 -1.0546 3.9995</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.1247 3.3220 -1.1973 0.6826 -1.0546 3.9995</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">29.2199 44.5576 -11.9616 10.7771 -27.8234 -11.7584 -22.9081 11.5925 -1.9541 7.9696</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6443.6975 -1446.1510 -694.8398 164.4061 73.9606 -59.3980 -54.8703 84.5116 -95.1020 -1397.6779 -1255.7408 -374.7358 2.0023 39.3268 4.0077</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.264311"
                                 y3="0.909626"
                                 z3="-1.319849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.05347"
                                 y3="2.766804"
                                 z3="0.218967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.092168"
                                 y3="-1.565991"
                                 z3="-0.16549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.258985"
                                 y3="0.666762"
                                 z3="0.135958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.165119"
                                 y3="-0.842896"
                                 z3="0.402464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.000531"
                                 y3="1.364199"
                                 z3="0.724224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.351784"
                                 y3="-0.68191"
                                 z3="-0.060482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.304352"
                                 y3="0.68794"
                                 z3="0.322536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.548947"
                                 y3="1.28544"
                                 z3="0.774382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.277981"
                                 y3="-2.874692"
                                 z3="0.66029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.854987"
                                 y3="-1.946843"
                                 z3="-1.659744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.618598"
                                 y3="-1.237949"
                                 z3="-0.383399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.496455"
                                 y3="1.45438"
                                 z3="0.374808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.855659"
                                 y3="0.580363"
                                 z3="0.436037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.803032"
                                 y3="-0.477317"
                                 z3="-0.325548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.743509"
                                 y3="0.883273"
                                 z3="0.055232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.322036"
                                 y3="0.492754"
                                 z3="-0.903266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.645032"
                                 y3="0.006441"
                                 z3="1.465512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.543932"
                                 y3="-0.15104"
                                 z3="-1.198488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.870006"
                                 y3="-0.636536"
                                 z3="1.172827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.325117"
                                 y3="-0.716307"
                                 z3="-0.162762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.070349"
                                 y3="-1.335816"
                                 z3="0.00554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.191336"
                                 y3="-0.976391"
                                 z3="1.504627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.911383"
                                 y3="1.386682"
                                 z3="1.832552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.607644"
                                 y3="2.342275"
                                 z3="0.438995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.422623"
                                 y3="1.298448"
                                 z3="1.875947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.538523"
                                 y3="-2.65276"
                                 z3="1.711952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.073077"
                                 y3="-3.515912"
                                 z3="0.239862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.339138"
                                 y3="-3.460253"
                                 z3="0.65132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.008337"
                                 y3="-2.634625"
                                 z3="-1.74096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.739341"
                                 y3="-2.456887"
                                 z3="-2.083464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.6385"
                                 y3="-1.044443"
                                 z3="-2.252447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.679155"
                                 y3="-2.288742"
                                 z3="-0.688269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.129025"
                                 y3="1.819298"
                                 z3="-1.439533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.424596"
                                 y3="2.512066"
                                 z3="0.645719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.421985"
                                 y3="3.322444"
                                 z3="0.742561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.763656"
                                 y3="-0.939793"
                                 z3="-0.579225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.655248"
                                 y3="1.489282"
                                 z3="0.097891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.705501"
                                 y3="0.911131"
                                 z3="-1.70497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.299617"
                                 y3="0.065212"
                                 z3="2.505756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.887964"
                                 y3="-0.21153"
                                 z3="-2.237519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.466188"
                                 y3="-1.071142"
                                 z3="1.983439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.275192"
                                 y3="-1.21135"
                                 z3="-0.393782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                        </bondArray>
                        <formula concise="C19H22O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.20209999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H22O2/c1-18(2)13-19(21,12-14-8-4-3-5-9-14)17(20)15-10-6-7-11-16(15)18/h3-11,17,20-21H,12-13H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,21,19,20,16,15,17,18,13,12,9,5,14,8,7,6,3,4,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3/rA:43OOCCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s2s4;s3;s6s7;s4;s3;s3;s7;s8;s9;s12;s13s15;s14;s14;s17;s18;s19s20;s5;s5;s6;s9;s9;s10;s10;s10;s11;s11;s11;s12;s1;s13;s2;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 2.748383 0.000000 3.049797 4.349991 0.000000 1.475935 2.477823 2.627103 0.000000 2.459174 3.814258 1.557629 1.535872 0.000000 2.446363 1.491773 3.063659 1.555267 2.516652 0.000000 3.311033 3.695584 1.542485 2.945101 2.564183 2.574531 0.000000 3.056894 2.428396 2.605335 2.570206 2.906568 1.522704 1.423180 0.000000 2.485424 3.045571 3.998688 1.566637 2.565759 2.551188 4.447827 3.925441 0.000000 4.540999 5.663183 1.558568 3.896034 2.505435 4.248442 2.545753 3.722883 5.031027 0.000000 3.086709 5.078132 1.560159 3.361013 2.551865 4.082583 2.529446 3.601691 4.706540 2.534242 0.000000 4.534975 4.793827 2.556940 4.351242 3.884605 3.853865 1.420659 2.436111 5.866129 3.040839 3.125561 0.000000 4.160766 2.777574 3.898097 3.844570 4.322657 2.521876 2.462415 1.418193 5.064018 4.872780 4.762885 2.799720 0.000000 3.147481 4.484298 4.533653 2.615383 3.043977 3.945586 5.381201 5.162380 1.522861 5.392093 4.954590 6.774491 6.412254 0.000000 5.346981 4.987989 3.870574 5.210175 5.034498 4.353414 2.474012 2.832179 6.683173 4.375531 4.418897 1.408827 2.434974 7.768799 0.000000 5.193246 4.146190 4.402262 5.007828 5.214869 3.832587 2.860688 2.461523 6.346174 5.147648 5.106007 2.440780 1.408346 7.614730 1.414122 0.000000 3.114002 5.057249 4.926251 3.239220 3.668109 4.700290 5.855114 5.761678 2.566456 5.911392 4.896061 7.172029 7.003572 1.420886 8.203142 8.131682 0.000000 4.472500 5.590116 5.251074 3.697168 3.736474 4.896353 6.226097 6.096393 2.550896 5.760674 5.816589 7.597848 7.367971 1.418561 8.649376 8.551336 2.439659 0.000000 4.410771 6.469459 5.902101 4.561833 4.713355 6.060845 7.009121 7.065154 3.863370 6.690890 5.708414 8.274820 8.348680 2.461075 9.393307 9.428583 1.412323 2.815976 0.000000 5.460447 6.897836 6.180817 4.902570 4.772002 6.218311 7.326483 7.344974 3.857743 6.562756 6.520422 8.651007 8.660625 2.466029 9.789696 9.796862 2.825185 1.414088 2.442369 0.000000 5.440062 7.277648 6.473293 5.260020 5.192407 6.717818 7.677659 7.772788 4.375465 6.995494 6.476794 8.961631 9.100604 2.852743 10.132277 10.197226 2.454080 2.448740 1.415100 1.413254 0.000000 2.729169 4.624678 2.181447 2.164634 1.104518 3.477805 3.484673 3.947744 2.773293 2.882965 2.617908 4.706068 5.364443 2.654129 5.945018 6.223164 3.039687 3.249948 3.862533 4.035956 4.302926 0.000000 3.397065 4.148973 2.187305 2.139576 1.110528 2.740062 3.000624 3.224251 2.737197 2.544669 3.471284 4.260123 4.559050 3.265576 5.342502 5.469167 4.213980 3.591032 5.189714 4.702717 5.404030 1.774574 0.000000 3.398157 2.128047 3.569753 2.183226 2.859200 1.112135 3.152365 2.169966 2.680149 4.434850 4.828219 4.373573 2.968535 4.097682 4.824606 4.254113 5.119145 4.775007 6.427461 6.160608 6.877337 3.831087 2.628238 0.000000 2.636392 2.703732 4.788416 2.172109 3.496788 2.800101 5.007219 4.249012 1.110329 5.965948 5.372689 6.388109 5.181149 2.159139 7.044955 6.527872 2.856839 3.265089 4.185661 4.478261 4.851458 3.742315 3.762319 3.033258 0.000000 3.421401 3.321550 4.323963 2.186468 2.887529 2.683741 4.681637 4.083644 1.108861 5.117243 5.312300 6.078804 5.145392 2.154664 6.838034 6.442714 3.461349 2.603237 4.614731 4.015344 4.842007 3.249902 2.613205 2.336076 1.785675 0.000000 5.013245 5.642336 2.214743 4.090724 2.809406 4.171451 2.772574 3.698277 5.091260 1.105951 3.511961 3.273972 4.742368 5.602667 4.420518 5.051751 6.352847 5.831066 7.192046 6.739811 7.373870 3.384139 2.417769 4.089614 6.038970 4.940377 0.000000 5.242277 6.364947 2.220064 4.789997 3.490125 5.020004 2.863468 4.211021 6.038025 1.104582 2.748495 2.822446 5.171849 6.411738 4.123761 5.149575 6.817873 6.826856 7.561483 7.574142 7.920428 3.832604 3.629926 5.284091 6.921395 6.170474 1.788246 0.000000 4.831719 6.282790 2.196010 4.201857 2.677081 4.870123 3.503797 4.601921 5.108974 1.106521 2.810254 4.094403 5.847968 5.155546 5.456971 6.214501 5.607781 5.343640 6.181995 5.948154 6.346319 2.630004 2.679386 5.021509 6.124082 5.220034 1.793184 1.782958 0.000000 3.578348 5.843303 2.198908 3.805890 2.798060 4.804742 3.493891 4.543786 4.905847 2.734639 1.106783 4.116835 5.786191 4.814843 5.459546 6.179155 4.632800 5.521073 5.199432 6.009854 5.868459 2.421784 3.649256 5.457727 5.663879 5.527322 3.783610 3.005430 2.554488 0.000000 3.991383 5.749657 2.211595 4.321611 3.523035 4.798922 2.760088 3.999752 5.743269 2.813468 1.105335 2.812052 4.942526 6.056963 4.049095 4.975512 5.975851 6.903238 6.751269 7.589504 7.524978 3.676289 4.335179 5.549209 6.371583 6.306940 3.805769 2.575026 3.232082 1.789770 0.000000 2.345888 4.561325 2.198457 3.072162 2.781182 3.846192 2.805616 3.522322 4.401701 3.498968 1.101131 3.523034 4.616762 4.698626 4.623624 5.088474 4.457478 5.768555 5.363451 6.499425 6.327653 2.846677 3.848228 4.761517 4.874308 5.175037 4.371862 3.791803 3.789145 1.791283 1.798723 0.000000 5.116579 5.768522 2.736452 4.992324 4.249543 4.744907 2.176681 3.431100 6.499783 2.815597 3.006092 1.095800 3.895443 7.224931 2.162389 3.427437 7.536553 7.971848 8.511713 8.904023 9.155634 4.893591 4.638077 5.246317 7.118096 6.743240 3.236646 2.224154 3.784528 3.850376 2.395354 3.638752 0.000000 0.998269 2.122025 3.743129 1.990242 3.250654 2.376654 3.619182 3.019421 2.828784 5.269051 3.841788 4.758077 3.842471 3.736451 5.325575 4.940034 3.735924 5.096003 5.077092 6.151899 6.148749 3.671714 4.072664 3.392018 2.611206 3.697473 5.649588 5.921501 5.682383 4.466224 4.614491 3.020167 5.481224 0.000000 4.476528 2.422653 4.767477 4.151358 4.919451 2.683254 3.442547 2.164908 5.124187 5.798735 5.639142 3.893499 1.094192 6.573967 3.432179 2.177424 7.210688 7.545187 8.601783 8.887742 9.361277 5.951517 5.097256 2.998550 5.039346 5.146053 5.600853 6.190948 6.722253 6.630965 5.914306 5.367537 4.989197 3.960933 0.000000 3.247495 0.990788 5.017021 2.807906 4.220239 2.042003 4.517062 3.265017 2.834603 6.256516 5.807232 5.681840 3.616251 4.284380 5.896831 5.009745 4.973287 5.297090 6.363418 6.622977 7.082394 4.946680 4.408729 2.274811 2.274264 2.963731 6.155440 7.052795 6.783817 6.468364 6.566773 5.299684 6.643933 2.665860 3.111553 0.000000 6.348642 6.046637 4.731395 6.274130 6.010280 5.449286 3.460704 3.928037 7.762608 5.039991 5.126081 2.174516 3.432557 8.811028 1.095917 2.183302 9.203640 9.674695 10.356254 10.781299 11.098841 6.870400 6.309176 5.896924 8.132946 7.917083 5.102498 4.574676 6.106746 6.126825 4.556251 5.392387 2.485296 6.332597 4.345920 6.960405 0.000000 6.114504 4.777350 5.497796 5.971276 6.277618 4.698332 3.956265 3.452697 7.238758 6.206531 6.159444 3.437641 2.176761 8.565979 2.184739 1.095598 9.087740 9.516533 10.411269 10.791457 11.202722 7.295434 6.499306 5.052111 7.320761 7.300284 6.058806 6.156628 7.284587 7.243216 5.972009 6.091930 4.335488 5.745583 2.514361 5.582394 2.524014 0.000000 2.471383 4.612474 4.788363 3.071510 3.737838 4.454315 5.551419 5.409180 2.761324 5.982895 4.565866 6.808768 6.563905 2.171604 7.759424 7.654204 1.094478 3.428285 2.182787 3.919447 3.448094 3.263179 4.492803 5.081541 2.801794 3.823448 6.510639 6.798227 5.825027 4.455152 5.589582 3.912333 7.213647 2.988271 6.757723 4.646074 8.741844 8.572438 0.000000 4.955943 5.610469 5.392972 3.901698 3.882470 4.832442 6.251567 6.046379 2.747991 5.744839 6.217755 7.609674 7.256536 2.178580 8.600205 8.447850 3.435801 1.097667 3.913631 2.176068 3.440118 3.630921 3.427624 4.464527 3.509883 2.332517 5.605809 6.842847 5.395218 6.013006 7.267256 6.275395 8.027836 5.513412 7.393366 5.250594 9.626528 9.381651 4.335754 0.000000 4.845336 7.085579 6.472237 5.275627 5.447330 6.777110 7.574608 7.687154 4.739356 7.314958 6.027157 8.766578 8.938567 3.450401 9.881381 9.960953 2.174483 3.912139 1.096176 3.436774 2.179569 4.568317 6.053676 7.263070 4.944304 5.586522 7.928283 8.093976 6.798691 5.470715 6.999038 5.588897 8.950448 5.470944 9.210303 7.040270 10.804504 10.931890 2.511398 5.009799 0.000000 6.472610 7.768471 6.919162 5.792103 5.536507 7.023886 8.090105 8.138444 4.728644 7.105444 7.348257 9.389520 9.449599 3.454965 10.542340 10.572400 3.921253 2.178542 3.438285 1.096087 2.179905 4.827581 5.297387 6.836452 5.378204 4.687956 7.186181 8.115262 6.417493 6.789976 8.389257 7.430388 9.605097 7.167831 9.678580 7.450769 11.519284 11.567083 5.015492 2.501629 4.346235 0.000000 6.441027 8.361247 7.379423 6.324767 6.172743 7.798688 8.649630 8.816405 5.471376 7.805651 7.278946 9.893831 10.157851 3.948676 11.102725 11.225009 3.447416 3.443506 2.183820 2.181565 1.095938 5.221623 6.377497 7.959471 5.925181 5.915926 8.219849 8.683669 7.063935 6.566131 8.284873 7.161120 10.016812 7.161873 10.441756 8.166930 12.043338 12.242163 4.355092 4.346375 2.514639 2.515020 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6754853 0.1825589 0.1620858</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= 246 246 246 246 246 MxSgAt= 43 MxSgA2= 43.</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 14535 NPrTT= 73660 LenC2= 13064 LenP2D= 41853.</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= 254 RedAO= T EigKep= 4.71D-04 NBF= 254</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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= 247 248 248 248 248 MxSgAt= 43 MxSgA2= 43.</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">-886.064198231273</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.191074332319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126876101046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.458268365723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.267194033404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.470047272086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011778906362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.476015930527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005968658441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.476442416751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000426486224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.476484150937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041734186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.476489570102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005419165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.476756215481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000266645380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.476762799309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006583828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.476761668762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001130547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.476763058849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001390088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.476763064547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.476763064825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.476763064886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.476763064901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-886.476763065</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.828115206857e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.469025357064e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.997316120082e+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">IVT=      215232 IEndB=      215232 NGot=   402653184 MDV=   402519363</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402519363 LenY=   402454406</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.91810581e-02 2.89967626e-01 6.81473124e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002692439 0.000736597 -0.028684087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009128602 0.020440228 -0.010249622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002827219 -0.001555356 0.004292214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000639935 0.001173910 0.020388788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005056746 -0.004650377 0.000111883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004130384 -0.009019120 0.001486109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005214057 -0.005578982 0.000161057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003603635 0.001649152 0.003514298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002349531 0.006224548 0.006816074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001052236 -0.002891550 -0.000715460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002262448 0.005484203 -0.010718418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000764198 -0.005340885 -0.002452557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000154571 0.007200112 0.002869959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005875445 0.006154810 0.004393151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008627146 -0.005500231 -0.002085700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007735583 0.005918644 0.001007785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003703360 0.003541287 -0.010653767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000186740 -0.000245985 0.002365575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003459635 -0.002382787 -0.008347632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006362270 -0.003616708 0.008611015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008750692 -0.004967444 -0.002470532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004003351 0.001957666 0.001457948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001906689 0.001010661 0.002129502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003428537 -0.003539942 -0.000844504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003157464 0.000062259 -0.000775323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000566935 -0.002134445 0.001265769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001459314 0.001686236 0.007090409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003859712 -0.003831301 -0.002750589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006976092 -0.002178747 -0.001322353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006261959 -0.006084575 0.000741088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007515883 -0.004478542 -0.001385362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000419049 -0.001199281 0.001043711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000691248 -0.002855977 -0.001018591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000216792 0.002769638 0.005610716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000536102 0.001817650 0.000462926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007182710 0.007283153 0.003427282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004428462 -0.002425340 -0.000938821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004613673 0.002921695 0.000551127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000391857 0.000175236 0.001415540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002750079 0.001721557 0.005931457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001516964 -0.000819955 -0.004766159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003364290 -0.001808268 0.003869880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005231908 -0.002823441 -0.000835787</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.028684087</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005548415</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-886.488619563772</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.488643963514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024399742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.488643765540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000197973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.488644137817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000372277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.488644146053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.488644147196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.488644147211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.488644147240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</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">-886.488644147</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.818510948069e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.422774341480e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.974752693764e+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">IVT=      215232 IEndB=      215232 NGot=   402653184 MDV=   402519363</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402519363 LenY=   402454406</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">Fock matrices will be formed incrementally for  20 cycles.</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="254">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                     <array dataType="xsd:string" dictRef="x:label" size="254">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="254">-18.782573 -18.750008 -9.965118 -9.961460 -9.914601 -9.912565 -9.909338 -9.908177 -9.907003 -9.903248 -9.901912 -9.901855 -9.901079 -9.899867 -9.898186 -9.895704 -9.895575 -9.894668 -9.890700 -9.879649 -9.865536 -0.952734 -0.916694 -0.782809 -0.773794 -0.740788 -0.717423 -0.696655 -0.668600 -0.665713 -0.658345 -0.616727 -0.610629 -0.604084 -0.549360 -0.544987 -0.540107 -0.520843 -0.512965 -0.485001 -0.471841 -0.460197 -0.444107 -0.439452 -0.421963 -0.412048 -0.402125 -0.396378 -0.390122 -0.382581 -0.375206 -0.370338 -0.367387 -0.357529 -0.353329 -0.352201 -0.340680 -0.333860 -0.325644 -0.314723 -0.309549 -0.309108 -0.307414 -0.301662 -0.297013 -0.293364 -0.287246 -0.277501 -0.269814 -0.263658 -0.246373 -0.223554 -0.219475 -0.215320 -0.209823 -0.205782 -0.037887 -0.034253 -0.032951 -0.030520 0.022080 0.064558 0.076548 0.090920 0.093063 0.098086 0.101198 0.113149 0.114654 0.118727 0.120747 0.131673 0.133853 0.137469 0.141927 0.144171 0.145898 0.150986 0.157998 0.161133 0.166244 0.170477 0.172393 0.173881 0.180746 0.188358 0.191443 0.201767 0.203600 0.208401 0.211358 0.223216 0.230002 0.234029 0.238173 0.245611 0.249833 0.253134 0.268256 0.272636 0.277111 0.283139 0.287904 0.290576 0.296772 0.304094 0.308023 0.318946 0.324509 0.330432 0.338348 0.344006 0.347262 0.350714 0.361452 0.363679 0.369645 0.374977 0.377225 0.382398 0.387086 0.395352 0.398034 0.405211 0.408491 0.413077 0.415795 0.418183 0.424535 0.427553 0.430798 0.442651 0.446907 0.453044 0.468619 0.471219 0.474203 0.484220 0.496294 0.507255 0.519577 0.525421 0.536191 0.536596 0.551296 0.568580 0.581518 0.591022 0.608160 0.611018 0.612977 0.623008 0.633513 0.635403 0.643165 0.654611 0.673007 0.689665 0.704181 0.712297 0.741160 0.750060 0.761805 0.780956 0.810919 0.818513 0.841876 0.858613 0.873456 0.880746 0.904091 0.905564 0.920554 0.925975 0.938808 0.942990 0.964689 0.967339 0.980843 0.989308 0.996967 1.018650 1.021300 1.028757 1.052580 1.068881 1.095362 1.104755 1.114260 1.132631 1.140166 1.144884 1.159844 1.173882 1.183111 1.195583 1.211866 1.222534 1.250217 1.263739 1.269173 1.284838 1.312843 1.326507 1.352423 1.369900 1.387988 1.485647 1.494698 1.507588 1.513666 1.716076 1.814272 22.314708 22.388467 22.521188 22.556769 22.560833 22.587995 22.591012 22.612194 22.644783 22.649149 22.673258 22.683304 22.691252 22.701950 22.706739 22.738456 22.768056 22.783815 22.807796 41.495838 41.585036</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="254">29.118403 29.117342 15.957767 15.959652 15.959378 15.955387 15.953291 15.953809 15.955329 15.955832 15.955555 15.955521 15.955915 15.955427 15.955603 15.953712 15.954282 15.954391 15.954980 15.956182 15.955924 2.417311 2.596037 1.486254 1.479676 1.473626 1.512343 1.563979 1.605944 1.631135 1.594719 1.472158 1.563660 1.375584 1.428299 1.514893 1.453916 1.503863 1.499084 1.407744 1.531620 1.118082 1.169396 1.322615 1.277569 1.239229 1.320430 1.281362 1.256872 1.252576 1.257868 1.262923 1.200731 1.197888 1.344328 1.319876 1.000826 1.289685 1.347634 1.188305 1.139977 1.240627 1.358075 1.606914 1.607894 1.369137 1.517031 1.351023 1.608089 1.950874 1.939688 1.400545 1.352402 1.233209 1.289949 1.806389 1.435484 1.375078 1.402696 1.437847 1.584740 1.477794 1.864629 1.211448 1.417895 1.551357 1.472812 1.377866 1.287218 1.398109 1.309815 1.181649 1.140099 1.183934 1.209277 1.230352 1.121953 1.301833 1.383939 1.224827 1.384431 1.330828 1.430674 1.344253 1.435975 1.271268 1.303377 1.172388 1.236987 1.451698 1.552448 1.422594 1.169300 1.361754 1.209339 1.373350 1.234619 1.787528 1.488329 1.468926 1.277408 1.280403 1.346912 1.345265 1.432197 1.396800 1.713321 1.536686 1.550874 1.775610 1.934395 1.610700 1.775706 1.544475 2.050497 1.950333 1.634525 1.738381 1.988566 1.825045 1.700192 1.718793 1.923050 1.708894 1.861650 1.830489 2.068898 1.984079 2.029984 1.865182 1.864604 2.200230 1.874487 2.012094 2.105471 1.927038 2.140441 2.086676 2.013781 2.047862 1.982365 1.815891 1.890853 2.022347 1.862948 1.897431 1.973179 2.210956 2.061989 2.231215 2.131539 2.611837 2.816352 2.905243 2.163759 2.662676 1.915402 2.033210 2.788645 2.587722 2.409640 2.512557 2.290001 2.522353 2.373043 2.537909 2.467303 2.752586 2.711713 2.839955 2.863229 3.080879 2.935870 2.891233 2.999727 2.958143 2.927095 2.873361 2.913470 2.993776 2.995646 2.914926 2.951095 2.964441 3.086270 2.845971 2.713598 2.664830 2.661800 2.687861 2.761666 2.875429 2.604453 2.672865 2.646978 2.774355 2.720918 2.728511 2.789391 2.872992 2.805782 2.862716 2.764779 2.787137 2.937037 3.099250 3.067069 3.151306 2.971361 3.093402 3.217114 4.737837 5.211301 57.410139 57.407331 57.417213 57.409954 57.406355 57.410411 57.404184 57.400665 57.398002 57.396298 57.400550 57.395321 57.399540 57.398627 57.386388 57.400233 57.394896 57.381724 57.386187 105.847920 105.844545</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.818510948069D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6659.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-14T05:20:06.000+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="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.487957 -0.455910 0.193097 0.320657 -0.586225 -0.379167 0.297899 0.278983 -0.647911 -0.771221 -0.775434 -0.391382 -0.349141 0.504629 -0.281169 -0.260444 -0.382461 -0.475268 -0.246165 -0.231831 -0.252248 0.248051 0.224397 0.227599 0.205936 0.207655 0.223176 0.214184 0.225983 0.215400 0.217658 0.275453 0.236308 0.366488 0.261951 0.351246 0.229319 0.231761 0.297431 0.235262 0.228385 0.225715 0.229311</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">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>
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                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
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                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  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="254">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="254">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="254">1.13234 0.85942 0.93926 0.94377 1.30446 1.11716 1.01908 0.50675 0.32816 0.32125 1.13238 0.85943 0.94509 0.92302 1.22622 0.98813 1.21401 0.46249 0.26853 0.44562 1.17437 0.81386 0.72071 0.56182 0.84903 0.85601 0.86445 0.06739 -0.02444 -0.04113 1.17450 0.81384 0.73840 0.50121 0.87922 0.90674 0.71007 -0.01677 0.05549 -0.08210 1.17426 0.81402 0.71701 0.71347 0.90394 0.86157 0.90931 0.18038 0.07245 0.21419 1.17444 0.81383 0.73320 0.66665 0.91656 0.71216 0.91778 0.11891 0.06342 0.24732 1.17441 0.81371 0.75175 0.46853 0.91129 0.89758 0.76567 -0.09395 -0.19011 0.16403 1.17434 0.81377 0.74996 0.44400 0.89474 0.90856 0.79647 -0.08882 -0.12113 0.16803 1.17426 0.81404 0.71815 0.70812 0.86958 0.89704 0.90974 0.08149 0.22313 0.24559 1.17428 0.81422 0.72548 0.71362 0.92066 0.87562 0.90079 0.22434 0.17963 0.21837 1.17427 0.81421 0.72509 0.71376 0.91407 0.93255 0.85535 0.20596 0.26023 0.14678 1.17436 0.81399 0.75143 0.54233 0.91629 0.92655 0.78002 0.03324 0.21376 0.25240 1.17437 0.81399 0.75228 0.55696 0.91116 0.93937 0.76609 -0.00603 0.21270 0.24098 1.17441 0.81392 0.75449 0.40967 0.86366 0.79428 0.91839 -0.05219 0.10643 -0.28134 1.17441 0.81411 0.75338 0.54085 0.93208 0.90673 0.76752 0.13200 0.01805 0.23434 1.17440 0.81413 0.75275 0.53832 0.92908 0.90820 0.77236 0.10575 0.03179 0.22757 1.17439 0.81400 0.75273 0.56379 0.88843 0.79605 0.92777 0.09774 0.22221 0.14672 1.17440 0.81403 0.75173 0.55236 0.88367 0.80137 0.92480 0.12880 0.21048 0.20951 1.17442 0.81413 0.75479 0.52806 0.87944 0.79058 0.93281 0.04819 0.18428 0.12811 1.17442 0.81414 0.75467 0.52235 0.88274 0.79664 0.92408 0.09809 0.21535 0.04814 1.17442 0.81417 0.75448 0.53610 0.89475 0.79909 0.90862 0.16375 0.21617 -0.01549 0.51130 0.24097 0.51272 0.27667 0.51474 0.26190 0.51095 0.27948 0.51356 0.28473 0.51130 0.27104 0.51323 0.27287 0.51111 0.27009 0.51171 0.28343 0.51350 0.28114 0.50646 0.21404 0.51813 0.24938 0.47451 0.16953 0.51396 0.22231 0.48747 0.16030 0.51668 0.25849 0.51637 0.25662 0.51167 0.21743 0.51740 0.25640 0.51628 0.25960 0.51646 0.26068 0.51609 0.25766</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="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.471637 -0.464929 0.157939 0.319415 -0.560610 -0.364280 0.337090 0.260072 -0.641149 -0.747014 -0.742263 -0.404370 -0.361878 0.498274 -0.273462 -0.254351 -0.383840 -0.451145 -0.234803 -0.230629 -0.246056 0.247731 0.210608 0.223354 0.209571 0.201708 0.217663 0.213903 0.218801 0.204852 0.205358 0.279503 0.232492 0.355952 0.263730 0.352229 0.224831 0.227008 0.270899 0.226204 0.224121 0.222862 0.226246</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.74796089e-01 2.16543163e-01 8.70468105e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.4443 0.5504 2.2125</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3228</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-122.5093 -118.3549 -122.7738</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.4741 -0.6828 3.9119</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.2966 2.8578 -1.5612 0.4741 -0.6828 3.9119</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">22.0767 38.8549 -2.4273 10.4576 -30.2834 -18.7020 -24.8119 11.7007 2.5774 11.8192</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6598.1905 -1517.7391 -700.5850 197.0656 64.6906 -52.4960 -32.5147 86.9944 -88.4551 -1442.2000 -1287.2669 -379.8955 -9.7825 27.5205 3.3732</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">-886.4886441</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.188E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.646E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.9640169,2.1247128,-1.1606958,0.3525167,-0.5076788,2.9083964</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H22O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1747961 0.2165432 0.8704681</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.26431058"
                        y3="0.90962616"
                        z3="-1.3198491">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000003460 0.000020553 -0.000008533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000002941 0.000086198 -0.000019557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000002688 -0.000005347 -0.000016263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000020516 0.000028416 0.000039948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000002572 -0.000006010 -0.000010632</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000016354 -0.000115386 0.000024848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000003850 0.000002369 -0.000007022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000003670 0.000010952 0.000004407</array>
                     </property>
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                  <bond atomRefs2="a11 a30" order="S"/>
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                  <bond atomRefs2="a12 a15" order="S"/>
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                  <bond atomRefs2="a13 a16" order="S"/>
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                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
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                  <bond atomRefs2="a20 a42" order="S"/>
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               <formula convention="iupac:inchi"
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000288789</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-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">
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               <parameter dictRef="cc:degfreedom">
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               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H22O2)]</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>
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                      id="zmat"
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                  <atom elementType="H"
                        id="a31"
                        x3="1.73934"
                        y3="-2.45689"
                        z3="-2.08346"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.6385"
                        y3="-1.04444"
                        z3="-2.25245"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.67916"
                        y3="-2.28874"
                        z3="-0.68827"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.12903"
                        y3="1.8193"
                        z3="-1.43953"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.4246"
                        y3="2.51207"
                        z3="0.64572"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.42199"
                        y3="3.32244"
                        z3="0.74256"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.76366"
                        y3="-0.93979"
                        z3="-0.57923"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.65525"
                        y3="1.48928"
                        z3="0.09789"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.7055"
                        y3="0.91113"
                        z3="-1.70497"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.29962"
                        y3="0.06521"
                        z3="2.50576"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.88796"
                        y3="-0.21153"
                        z3="-2.23752"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.46619"
                        y3="-1.07114"
                        z3="1.98344"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.27519"
                        y3="-1.21135"
                        z3="-0.39378"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
               </bondArray>
               <formula concise="C19H22O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.20209999999986</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/C19H22O2/c1-18(2)13-19(21,12-14-8-4-3-5-9-14)17(20)15-10-6-7-11-16(15)18/h3-11,17,20-21H,12-13H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,21,19,20,16,15,17,18,13,12,9,5,14,8,7,6,3,4,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3/rA:43OOCCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s2s4;s3;s6s7;s4;s3;s3;s7;s8;s9;s12;s13s15;s14;s14;s17;s18;s19s20;s5;s5;s6;s9;s9;s10;s10;s10;s11;s11;s11;s12;s1;s13;s2;s15;s16;s17;s18;s19;s20;s21;/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-604.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=000288789-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000288789</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">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 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">0.000252 0.000067 0.096140 0.026421</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">-1.693332e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1679.6819338049</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">254</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">592</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">254</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">76</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.264311"
                                 y3="0.909626"
                                 z3="-1.319849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.05347"
                                 y3="2.766804"
                                 z3="0.218967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.092168"
                                 y3="-1.565991"
                                 z3="-0.16549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.258985"
                                 y3="0.666762"
                                 z3="0.135958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.165119"
                                 y3="-0.842896"
                                 z3="0.402464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.000531"
                                 y3="1.364199"
                                 z3="0.724224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.351784"
                                 y3="-0.68191"
                                 z3="-0.060482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.304352"
                                 y3="0.68794"
                                 z3="0.322536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.548947"
                                 y3="1.28544"
                                 z3="0.774382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.277981"
                                 y3="-2.874692"
                                 z3="0.66029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.854987"
                                 y3="-1.946843"
                                 z3="-1.659744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.618598"
                                 y3="-1.237949"
                                 z3="-0.383399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.496455"
                                 y3="1.45438"
                                 z3="0.374808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.855659"
                                 y3="0.580363"
                                 z3="0.436037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.803032"
                                 y3="-0.477317"
                                 z3="-0.325548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.743509"
                                 y3="0.883273"
                                 z3="0.055232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.322036"
                                 y3="0.492754"
                                 z3="-0.903266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.645032"
                                 y3="0.006441"
                                 z3="1.465512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.543932"
                                 y3="-0.15104"
                                 z3="-1.198488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.870006"
                                 y3="-0.636536"
                                 z3="1.172827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.325117"
                                 y3="-0.716307"
                                 z3="-0.162762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.070349"
                                 y3="-1.335816"
                                 z3="0.00554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.191336"
                                 y3="-0.976391"
                                 z3="1.504627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.911383"
                                 y3="1.386682"
                                 z3="1.832552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.607644"
                                 y3="2.342275"
                                 z3="0.438995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.422623"
                                 y3="1.298448"
                                 z3="1.875947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.538523"
                                 y3="-2.65276"
                                 z3="1.711952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.073077"
                                 y3="-3.515912"
                                 z3="0.239862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.339138"
                                 y3="-3.460253"
                                 z3="0.65132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.008337"
                                 y3="-2.634625"
                                 z3="-1.74096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.739341"
                                 y3="-2.456887"
                                 z3="-2.083464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.6385"
                                 y3="-1.044443"
                                 z3="-2.252447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.679155"
                                 y3="-2.288742"
                                 z3="-0.688269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.129025"
                                 y3="1.819298"
                                 z3="-1.439533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.424596"
                                 y3="2.512066"
                                 z3="0.645719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.421985"
                                 y3="3.322444"
                                 z3="0.742561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.763656"
                                 y3="-0.939793"
                                 z3="-0.579225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.655248"
                                 y3="1.489282"
                                 z3="0.097891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.705501"
                                 y3="0.911131"
                                 z3="-1.70497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.299617"
                                 y3="0.065212"
                                 z3="2.505756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.887964"
                                 y3="-0.21153"
                                 z3="-2.237519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.466188"
                                 y3="-1.071142"
                                 z3="1.983439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.275192"
                                 y3="-1.21135"
                                 z3="-0.393782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                        </bondArray>
                        <formula concise="C19H22O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.20209999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H22O2/c1-18(2)13-19(21,12-14-8-4-3-5-9-14)17(20)15-10-6-7-11-16(15)18/h3-11,17,20-21H,12-13H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,21,19,20,16,15,17,18,13,12,9,5,14,8,7,6,3,4,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3/rA:43OOCCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s2s4;s3;s6s7;s4;s3;s3;s7;s8;s9;s12;s13s15;s14;s14;s17;s18;s19s20;s5;s5;s6;s9;s9;s10;s10;s10;s11;s11;s11;s12;s1;s13;s2;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 2.748383 0.000000 3.049797 4.349990 0.000000 1.475935 2.477823 2.627103 0.000000 2.459174 3.814258 1.557629 1.535872 0.000000 2.446364 1.491773 3.063658 1.555267 2.516652 0.000000 3.311034 3.695584 1.542484 2.945101 2.564183 2.574531 0.000000 3.056894 2.428396 2.605334 2.570206 2.906567 1.522704 1.423180 0.000000 2.485423 3.045570 3.998688 1.566636 2.565759 2.551187 4.447827 3.925441 0.000000 4.541000 5.663184 1.558569 3.896035 2.505435 4.248442 2.545753 3.722884 5.031027 0.000000 3.086709 5.078131 1.560160 3.361013 2.551865 4.082583 2.529446 3.601690 4.706540 2.534243 0.000000 4.534975 4.793827 2.556940 4.351242 3.884606 3.853865 1.420659 2.436111 5.866129 3.040839 3.125561 0.000000 4.160767 2.777574 3.898097 3.844570 4.322657 2.521876 2.462414 1.418193 5.064018 4.872781 4.762885 2.799720 0.000000 3.147481 4.484299 4.533653 2.615383 3.043977 3.945586 5.381201 5.162380 1.522862 5.392094 4.954590 6.774492 6.412254 0.000000 5.346981 4.987989 3.870574 5.210175 5.034498 4.353414 2.474012 2.832179 6.683173 4.375531 4.418896 1.408826 2.434973 7.768800 0.000000 5.193246 4.146189 4.402261 5.007828 5.214869 3.832587 2.860688 2.461523 6.346173 5.147648 5.106007 2.440780 1.408345 7.614731 1.414122 0.000000 3.114002 5.057249 4.926250 3.239220 3.668108 4.700290 5.855113 5.761678 2.566456 5.911392 4.896061 7.172029 7.003572 1.420885 8.203141 8.131681 0.000000 4.472500 5.590116 5.251074 3.697168 3.736474 4.896353 6.226097 6.096393 2.550896 5.760674 5.816590 7.597848 7.367971 1.418561 8.649376 8.551336 2.439659 0.000000 4.410771 6.469459 5.902101 4.561833 4.713355 6.060845 7.009121 7.065154 3.863370 6.690890 5.708414 8.274819 8.348680 2.461075 9.393307 9.428583 1.412323 2.815975 0.000000 5.460447 6.897836 6.180817 4.902571 4.772002 6.218311 7.326484 7.344974 3.857743 6.562757 6.520422 8.651008 8.660625 2.466028 9.789696 9.796862 2.825185 1.414088 2.442369 0.000000 5.440061 7.277647 6.473293 5.260020 5.192406 6.717818 7.677659 7.772787 4.375465 6.995495 6.476794 8.961631 9.100604 2.852742 10.132276 10.197225 2.454080 2.448740 1.415099 1.413254 0.000000 2.729169 4.624678 2.181447 2.164634 1.104518 3.477806 3.484673 3.947744 2.773294 2.882966 2.617908 4.706068 5.364443 2.654129 5.945018 6.223164 3.039686 3.249948 3.862532 4.035956 4.302925 0.000000 3.397065 4.148972 2.187305 2.139575 1.110528 2.740062 3.000624 3.224251 2.737197 2.544670 3.471284 4.260123 4.559050 3.265576 5.342502 5.469167 4.213979 3.591031 5.189714 4.702717 5.404030 1.774574 0.000000 3.398157 2.128047 3.569752 2.183226 2.859200 1.112135 3.152365 2.169966 2.680149 4.434851 4.828219 4.373573 2.968535 4.097683 4.824606 4.254113 5.119145 4.775008 6.427461 6.160609 6.877338 3.831087 2.628239 0.000000 2.636391 2.703732 4.788416 2.172109 3.496788 2.800101 5.007219 4.249012 1.110329 5.965949 5.372689 6.388109 5.181149 2.159140 7.044955 6.527871 2.856840 3.265089 4.185661 4.478262 4.851458 3.742315 3.762319 3.033258 0.000000 3.421400 3.321549 4.323962 2.186468 2.887529 2.683741 4.681637 4.083644 1.108861 5.117244 5.312300 6.078804 5.145392 2.154664 6.838033 6.442713 3.461349 2.603237 4.614730 4.015344 4.842007 3.249902 2.613205 2.336076 1.785676 0.000000 5.013245 5.642336 2.214743 4.090723 2.809406 4.171451 2.772574 3.698276 5.091260 1.105952 3.511962 3.273973 4.742368 5.602667 4.420518 5.051751 6.352846 5.831066 7.192046 6.739811 7.373870 3.384139 2.417769 4.089614 6.038970 4.940377 0.000000 5.242277 6.364947 2.220064 4.789997 3.490125 5.020004 2.863468 4.211021 6.038025 1.104582 2.748495 2.822447 5.171849 6.411739 4.123761 5.149575 6.817873 6.826856 7.561483 7.574142 7.920427 3.832604 3.629926 5.284091 6.921396 6.170474 1.788247 0.000000 4.831718 6.282789 2.196010 4.201857 2.677081 4.870122 3.503797 4.601920 5.108974 1.106521 2.810254 4.094403 5.847968 5.155546 5.456971 6.214501 5.607780 5.343640 6.181994 5.948153 6.346318 2.630003 2.679385 5.021509 6.124081 5.220033 1.793184 1.782958 0.000000 3.578348 5.843302 2.198908 3.805890 2.798060 4.804741 3.493891 4.543785 4.905847 2.734638 1.106783 4.116835 5.786191 4.814842 5.459546 6.179155 4.632800 5.521073 5.199432 6.009854 5.868458 2.421784 3.649255 5.457727 5.663879 5.527322 3.783610 3.005430 2.554487 0.000000 3.991383 5.749657 2.211595 4.321611 3.523035 4.798922 2.760088 3.999751 5.743269 2.813468 1.105335 2.812052 4.942526 6.056963 4.049095 4.975512 5.975850 6.903238 6.751269 7.589504 7.524977 3.676288 4.335179 5.549209 6.371583 6.306940 3.805769 2.575026 3.232082 1.789770 0.000000 2.345888 4.561326 2.198458 3.072162 2.781183 3.846192 2.805616 3.522322 4.401701 3.498969 1.101131 3.523034 4.616762 4.698626 4.623624 5.088474 4.457478 5.768555 5.363450 6.499425 6.327652 2.846677 3.848229 4.761518 4.874308 5.175037 4.371863 3.791804 3.789145 1.791283 1.798723 0.000000 5.116578 5.768522 2.736452 4.992324 4.249543 4.744907 2.176681 3.431100 6.499783 2.815597 3.006091 1.095801 3.895443 7.224931 2.162389 3.427437 7.536552 7.971848 8.511713 8.904023 9.155633 4.893590 4.638077 5.246317 7.118096 6.743239 3.236646 2.224154 3.784528 3.850375 2.395354 3.638752 0.000000 0.998269 2.122025 3.743129 1.990242 3.250654 2.376654 3.619182 3.019421 2.828783 5.269051 3.841788 4.758077 3.842471 3.736450 5.325575 4.940033 3.735923 5.096003 5.077092 6.151899 6.148748 3.671713 4.072663 3.392017 2.611205 3.697473 5.649588 5.921501 5.682383 4.466224 4.614491 3.020167 5.481224 0.000000 4.476528 2.422653 4.767476 4.151358 4.919451 2.683254 3.442547 2.164909 5.124187 5.798735 5.639142 3.893499 1.094192 6.573967 3.432179 2.177423 7.210688 7.545188 8.601783 8.887742 9.361277 5.951517 5.097256 2.998550 5.039346 5.146053 5.600853 6.190948 6.722252 6.630965 5.914306 5.367537 4.989197 3.960933 0.000000 3.247496 0.990787 5.017021 2.807906 4.220239 2.042003 4.517062 3.265017 2.834602 6.256516 5.807232 5.681840 3.616251 4.284380 5.896831 5.009745 4.973287 5.297090 6.363418 6.622977 7.082394 4.946680 4.408729 2.274811 2.274264 2.963731 6.155440 7.052795 6.783817 6.468363 6.566773 5.299684 6.643933 2.665860 3.111553 0.000000 6.348642 6.046637 4.731395 6.274130 6.010281 5.449286 3.460703 3.928037 7.762608 5.039991 5.126081 2.174516 3.432556 8.811028 1.095917 2.183301 9.203640 9.674695 10.356254 10.781299 11.098841 6.870401 6.309177 5.896924 8.132946 7.917083 5.102499 4.574677 6.106747 6.126825 4.556251 5.392388 2.485296 6.332597 4.345920 6.960405 0.000000 6.114505 4.777351 5.497796 5.971276 6.277618 4.698333 3.956265 3.452697 7.238758 6.206531 6.159443 3.437641 2.176761 8.565980 2.184739 1.095598 9.087740 9.516534 10.411269 10.791458 11.202722 7.295434 6.499307 5.052112 7.320762 7.300285 6.058806 6.156628 7.284587 7.243216 5.972009 6.091930 4.335488 5.745583 2.514361 5.582394 2.524013 0.000000 2.471382 4.612474 4.788363 3.071510 3.737838 4.454316 5.551419 5.409179 2.761324 5.982896 4.565866 6.808768 6.563905 2.171604 7.759424 7.654204 1.094479 3.428285 2.182787 3.919448 3.448093 3.263179 4.492803 5.081541 2.801794 3.823448 6.510639 6.798227 5.825026 4.455151 5.589582 3.912332 7.213647 2.988271 6.757723 4.646074 8.741844 8.572438 0.000000 4.955943 5.610470 5.392973 3.901698 3.882470 4.832442 6.251568 6.046380 2.747992 5.744840 6.217756 7.609674 7.256536 2.178581 8.600206 8.447850 3.435801 1.097667 3.913631 2.176068 3.440118 3.630922 3.427624 4.464528 3.509885 2.332517 5.605809 6.842848 5.395218 6.013006 7.267257 6.275396 8.027836 5.513412 7.393367 5.250594 9.626529 9.381652 4.335754 0.000000 4.845335 7.085579 6.472237 5.275627 5.447329 6.777110 7.574609 7.687154 4.739357 7.314958 6.027157 8.766578 8.938568 3.450400 9.881380 9.960952 2.174483 3.912139 1.096176 3.436774 2.179569 4.568317 6.053675 7.263070 4.944304 5.586522 7.928282 8.093976 6.798690 5.470715 6.999038 5.588897 8.950448 5.470943 9.210303 7.040270 10.804504 10.931890 2.511398 5.009799 0.000000 6.472610 7.768470 6.919162 5.792103 5.536507 7.023885 8.090105 8.138443 4.728644 7.105444 7.348257 9.389520 9.449599 3.454965 10.542340 10.572400 3.921253 2.178541 3.438285 1.096087 2.179905 4.827581 5.297386 6.836452 5.378205 4.687956 7.186181 8.115262 6.417492 6.789975 8.389257 7.430388 9.605096 7.167830 9.678580 7.450769 11.519284 11.567083 5.015492 2.501629 4.346235 0.000000 6.441027 8.361247 7.379423 6.324767 6.172743 7.798688 8.649631 8.816405 5.471376 7.805652 7.278947 9.893831 10.157851 3.948676 11.102725 11.225009 3.447416 3.443506 2.183820 2.181564 1.095938 5.221622 6.377497 7.959472 5.925181 5.915926 8.219849 8.683669 7.063934 6.566131 8.284873 7.161119 10.016812 7.161873 10.441756 8.166930 12.043338 12.242163 4.355093 4.346375 2.514639 2.515020 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H22O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.217621"
                                 y3="-0.699339"
                                 z3="1.469756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.07867"
                                 y3="-2.767443"
                                 z3="0.206352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.081749"
                                 y3="1.571971"
                                 z3="-0.096784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.253236"
                                 y3="-0.688823"
                                 z3="-0.005712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.18237"
                                 y3="0.760558"
                                 z3="-0.508878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.997627"
                                 y3="-1.462309"
                                 z3="-0.511594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.347421"
                                 y3="0.690307"
                                 z3="-0.096254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.304372"
                                 y3="-0.723047"
                                 z3="-0.257552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.552977"
                                 y3="-1.408433"
                                 z3="-0.502892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.231904"
                                 y3="2.735379"
                                 z3="-1.122978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.880032"
                                 y3="2.181973"
                                 z3="1.324942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.616367"
                                 y3="1.298211"
                                 z3="0.099964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.502707"
                                 y3="-1.480657"
                                 z3="-0.221599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.857686"
                                 y3="-0.66707"
                                 z3="-0.243618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.806828"
                                 y3="0.54541"
                                 z3="0.129708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.751654"
                                 y3="-0.858524"
                                 z3="-0.030502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.289495"
                                 y3="-0.372493"
                                 z3="1.077624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.679936"
                                 y3="-0.267459"
                                 z3="-1.328298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.509912"
                                 y3="0.302092"
                                 z3="1.30162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.903488"
                                 y3="0.405899"
                                 z3="-1.106592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.324051"
                                 y3="0.692223"
                                 z3="0.211905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.081975"
                                 y3="1.304164"
                                 z3="-0.169521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.239039"
                                 y3="0.718587"
                                 z3="-1.617164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.879536"
                                 y3="-1.659674"
                                 z3="-1.599686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.591653"
                                 y3="-2.399582"
                                 z3="-0.003937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.455604"
                                 y3="-1.594023"
                                 z3="-1.591767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.466961"
                                 y3="2.352181"
                                 z3="-2.133441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.030993"
                                 y3="3.439801"
                                 z3="-0.830836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.287495"
                                 y3="3.309139"
                                 z3="-1.180236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.011937"
                                 y3="2.868531"
                                 z3="1.320831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.769815"
                                 y3="2.757938"
                                 z3="1.638497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.688783"
                                 y3="1.382874"
                                 z3="2.057986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.673844"
                                 y3="2.384271"
                                 z3="0.233944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.188314"
                                 y3="-1.576312"
                                 z3="1.720109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.434901"
                                 y3="-2.568244"
                                 z3="-0.320659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.439503"
                                 y3="-3.402581"
                                 z3="-0.205624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.76887"
                                 y3="1.048092"
                                 z3="0.280774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.668298"
                                 y3="-1.457954"
                                 z3="-0.002533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.647658"
                                 y3="-0.65547"
                                 z3="1.917775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.361462"
                                 y3="-0.487206"
                                 z3="-2.355507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.827054"
                                 y3="0.523353"
                                 z3="2.327323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.525386"
                                 y3="0.703628"
                                 z3="-1.958653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.272879"
                                 y3="1.211508"
                                 z3="0.388395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                        </bondArray>
                        <formula concise="C19H22O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.20209999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H22O2/c1-18(2)13-19(21,12-14-8-4-3-5-9-14)17(20)15-10-6-7-11-16(15)18/h3-11,17,20-21H,12-13H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,21,19,20,16,15,17,18,13,12,9,5,14,8,7,6,3,4,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3/rA:43OOCCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s2s4;s3;s6s7;s4;s3;s3;s7;s8;s9;s12;s13s15;s14;s14;s17;s18;s19s20;s5;s5;s6;s9;s9;s10;s10;s10;s11;s11;s11;s12;s1;s13;s2;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6754854 0.1825589 0.1620858</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= 14535 NPrTT= 73660 LenC2= 13064 LenP2D= 41853.</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= 254 RedAO= T EigKep= 4.71D-04 NBF= 254</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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= 243 244 245 245 245 MxSgAt= 43 MxSgA2= 43.</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">-886.097588306700</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.208624957947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111036651247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.464349560356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.255724602409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.480917370900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016567810544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.488348843633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007431472734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.488815898385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000467054752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.488866105442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050207057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.488872751837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006646394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.488728721108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000144030729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.488735279127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006558018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.488733350490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001928637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.488735701824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002351334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.488735754921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.488735755378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.488735755480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.488735755490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-886.488735755</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.818505766275e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.422773471080e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.974752224892e+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">IVT=      215656 IEndB=      215656 NGot=   402653184 MDV=   402518939</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402518939 LenY=   402453982</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">Fock matrices will be formed incrementally for  20 cycles.</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=    43.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     44 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=1111111111111111111111111111111111111111111</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= 402652496 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 810000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 3.83D+02 6.73D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 7.77D+01 1.59D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 3.07D-01 5.20D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 6.20D-05 6.07D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">74 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 1.32D-08 1.01D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 1.45D-12 8.27D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 1.10D-15 2.20D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.66D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 596 with 132 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 202.52 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">264.472 -22.098 185.190 5.060 5.643 157.890</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">420.661 -53.639 347.707 15.732 16.049 313.616</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">PT6474S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-14T05:47:19.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-18.78258 -18.75002 -9.96512 -9.96147 -9.91461 -9.91257 -9.90935 -9.90819 -9.90701 -9.90325 -9.90191 -9.90185 -9.90108 -9.89988 -9.89820 -9.89572 -9.89559 -9.89467 -9.89070 -9.87964 -9.86554 -0.95274 -0.91670 -0.78281 -0.77379 -0.74079 -0.71743 -0.69666 -0.66860 -0.66572 -0.65835 -0.61673 -0.61063 -0.60408 -0.54936 -0.54499 -0.54011 -0.52085 -0.51296 -0.48500 -0.47185 -0.46020 -0.44411 -0.43945 -0.42197 -0.41205 -0.40213 -0.39639 -0.39013 -0.38258 -0.37521 -0.37034 -0.36739 -0.35753 -0.35333 -0.35220 -0.34068 -0.33386 -0.32565 -0.31472 -0.30956 -0.30911 -0.30742 -0.30167 -0.29702 -0.29337 -0.28725 -0.27750 -0.26982 -0.26366 -0.24638 -0.22356 -0.21948 -0.21532 -0.20983 -0.20579</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="178">-0.03789 -0.03425 -0.03296 -0.03053 0.02208 0.06455 0.07654 0.09091 0.09306 0.09807 0.10119 0.11313 0.11465 0.11871 0.12073 0.13166 0.13385 0.13747 0.14193 0.14416 0.14589 0.15097 0.15800 0.16113 0.16625 0.17047 0.17239 0.17388 0.18074 0.18836 0.19143 0.20177 0.20360 0.20840 0.21135 0.22320 0.22998 0.23401 0.23816 0.24560 0.24983 0.25314 0.26822 0.27263 0.27710 0.28310 0.28788 0.29047 0.29672 0.30406 0.30801 0.31891 0.32449 0.33042 0.33834 0.34400 0.34724 0.35068 0.36145 0.36366 0.36963 0.37497 0.37721 0.38239 0.38706 0.39534 0.39803 0.40521 0.40845 0.41301 0.41579 0.41818 0.42452 0.42749 0.43076 0.44264 0.44685 0.45303 0.46860 0.47120 0.47419 0.48415 0.49627 0.50723 0.51956 0.52541 0.53620 0.53661 0.55127 0.56857 0.58153 0.59097 0.60814 0.61100 0.61294 0.62300 0.63350 0.63540 0.64317 0.65461 0.67300 0.68968 0.70418 0.71227 0.74117 0.75007 0.76183 0.78099 0.81091 0.81850 0.84187 0.85861 0.87342 0.88073 0.90409 0.90554 0.92056 0.92595 0.93880 0.94298 0.96469 0.96734 0.98081 0.98931 0.99695 1.01861 1.02129 1.02875 1.05257 1.06887 1.09535 1.10475 1.11424 1.13261 1.14014 1.14486 1.15983 1.17387 1.18311 1.19558 1.21185 1.22252 1.25020 1.26371 1.26915 1.28482 1.31283 1.32652 1.35242 1.36990 1.38797 1.48565 1.49470 1.50759 1.51365 1.71605 1.81427 22.31470 22.38846 22.52118 22.55677 22.56083 22.58799 22.59100 22.61219 22.64478 22.64915 22.67325 22.68330 22.69125 22.70194 22.70673 22.73844 22.76805 22.78381 22.80778 41.49583 41.58502</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="43">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="43">-0.471561 -0.464986 0.157474 0.319300 -0.560594 -0.364246 0.337320 0.260041 -0.641387 -0.746968 -0.742126 -0.404439 -0.361893 0.498284 -0.273481 -0.254310 -0.383812 -0.451216 -0.234800 -0.230500 -0.246138 0.247767 0.210715 0.223408 0.209590 0.201796 0.217658 0.213918 0.218800 0.204864 0.205371 0.279513 0.232491 0.355954 0.263761 0.352245 0.224838 0.226997 0.270893 0.226256 0.224126 0.222807 0.226271</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.115607 -0.112741 0.157474 0.319300 -0.102112 -0.140838 0.337320 0.260041 -0.230001 -0.096593 -0.052379 -0.171948 -0.098132 0.498284 -0.048643 -0.027313 -0.112919 -0.224960 -0.010674 -0.007693 -0.019867</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.95449952e-01 -3.52104504e-01 -8.20319546e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.64471746e+02 -2.20982082e+01 1.85189826e+02 5.05961165e+00 5.64284071e+00 1.57890005e+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">-9.1008 -0.0002 0.0007 0.0007 1.1460 12.3974 26.2544 33.4053 43.1352</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="123">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="123">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="123">26.1881 33.3571 43.1217 77.9990 92.1794 142.3357 158.7418 166.7431 205.4498 216.5458 249.4725 260.3681 263.4924 279.5434 292.5941 307.6941 311.5939 316.2413 336.7518 341.3561 372.6790 403.6113 431.8118 451.4603 467.9573 492.1511 529.0084 536.8942 554.9147 558.6494 614.3861 623.7837 624.2602 660.9356 703.5962 705.8860 743.4038 765.2845 770.5087 789.1012 807.8720 839.8996 854.2209 859.9616 873.2215 884.4650 906.2742 920.9372 929.9502 949.9508 959.6748 970.1847 975.2093 989.6581 989.8008 994.9047 1007.3952 1025.9462 1030.8597 1038.2366 1056.4907 1079.2910 1081.6808 1104.8492 1129.0456 1142.4918 1159.5374 1170.7894 1175.2676 1188.6489 1193.4327 1207.8426 1216.9765 1219.9174 1245.1760 1258.0267 1284.0006 1289.8733 1312.2336 1332.6475 1335.2911 1350.4907 1371.7776 1375.3322 1379.0695 1384.7190 1397.0585 1435.7007 1439.0003 1447.6314 1456.7770 1463.9841 1469.1161 1478.4906 1481.3287 1482.5560 1493.2039 1585.8207 1590.7325 1612.3816 1613.3409 2944.4242 2955.1984 2968.1712 2971.8766 2977.4739 3013.3255 3050.2221 3063.3357 3068.5785 3076.8186 3110.7073 3110.7851 3121.6464 3124.3552 3135.4472 3137.8727 3150.5027 3154.4007 3165.8398 3166.0133 3442.7604 3560.9946</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="123">3.7828 4.5928 4.8606 4.1126 3.5671 3.2455 5.0967 2.8042 4.9693 1.2117 3.6628 1.1459 4.0252 2.8640 1.8187 3.2562 1.7207 3.6978 2.3823 3.0643 2.3696 2.8192 3.4975 2.7777 3.5478 3.6013 3.3585 3.0504 3.1513 1.2817 5.4699 4.2240 4.8801 4.4805 2.1468 2.4784 2.6037 2.6310 1.5282 3.8602 3.7197 2.7204 1.2524 2.7424 2.1785 1.4909 2.0972 1.6126 1.5522 2.6403 1.4915 2.3711 1.4149 3.0783 1.4353 1.4986 1.6767 2.1650 2.1216 2.5580 2.1743 1.8298 2.0954 1.9432 1.7025 1.5170 1.7805 1.0600 1.0660 1.1209 1.7666 1.8408 1.7402 1.7870 1.8835 1.5866 1.4365 1.8411 1.5347 1.4325 1.3372 1.6965 1.7345 1.9150 3.7912 2.8860 1.2203 2.2131 1.9310 1.1142 1.1489 1.0642 1.1230 1.8497 1.0694 2.2569 1.1875 7.2762 6.0117 6.2957 6.1225 1.0822 1.0600 1.0616 1.0379 1.0382 1.0993 1.0953 1.0995 1.0987 1.0991 1.0874 1.0987 1.0848 1.0866 1.0895 1.0927 1.0945 1.0963 1.0989 1.0994 1.0645 1.0661</array>
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