<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000099932</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.6766"
                        y3="1.7141"
                        z3="-1.1630"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.7325"
                        y3="-2.4693"
                        z3="-0.4431"/>
                  <atom elementType="O" id="a3" x3="6.1404" y3="0.4419" z3="0.2743"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.1133"
                        y3="0.2117"
                        z3="-1.7538"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.1717"
                        y3="-0.7130"
                        z3="-0.6140"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.6413"
                        y3="-0.3089"
                        z3="-0.1143"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.1216"
                        y3="0.9545"
                        z3="-2.2342"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.5338"
                        y3="-1.2589"
                        z3="-0.4095"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.6402"
                        y3="1.0548"
                        z3="-0.4462"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.7541"
                        y3="-1.1085"
                        z3="0.2706"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.7353"
                        y3="-0.8350"
                        z3="0.5944"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.7925"
                        y3="-0.0143"
                        z3="0.9903"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.6949"
                        y3="1.8748"
                        z3="-0.0206"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.1676"
                        y3="-0.7021"
                        z3="0.2722"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.7686"
                        y3="1.3425"
                        z3="0.6900"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.9424"
                        y3="-0.5920"
                        z3="1.7449"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.0973"
                        y3="-1.4688"
                        z3="-0.4139"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.5465"
                        y3="0.4414"
                        z3="0.9589"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.4378"
                        y3="-1.0831"
                        z3="-0.4130"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.8870"
                        y3="0.8272"
                        z3="0.9597"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.8326"
                        y3="0.0650"
                        z3="0.2738"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.4748"
                        y3="1.6261"
                        z3="0.9966"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.8575"
                        y3="0.9599"
                        z3="-1.4564"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.5326"
                        y3="-0.3598"
                        z3="-2.5900"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.8248"
                        y3="1.6692"
                        z3="-3.0106"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.8628"
                        y3="0.2916"
                        z3="-2.7012"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.4902"
                        y3="-1.7848"
                        z3="1.0817"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.7616"
                        y3="-1.8886"
                        z3="0.8660"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.6926"
                        y3="2.9362"
                        z3="-0.2587"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.5790"
                        y3="1.9965"
                        z3="0.9998"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.7151"
                        y3="-0.6165"
                        z3="2.8153"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.8534"
                        y3="-0.0025"
                        z3="1.5950"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.1612"
                        y3="-1.6107"
                        z3="1.4071"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.8021"
                        y3="-2.3652"
                        z3="-0.9530"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.8183"
                        y3="1.0432"
                        z3="1.4967"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.1698"
                        y3="-1.6807"
                        z3="-0.9493"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.1246"
                        y3="1.7294"
                        z3="1.5129"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.5542"
                        y3="1.7757"
                        z3="0.8901"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.2715"
                        y3="1.5153"
                        z3="2.0672"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.9861"
                        y3="2.5089"
                        z3="0.5704"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
               </bondArray>
               <formula concise="C 19 H 18 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.20149999999984</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/C19H18O3/c1-13-3-8-18-17(11-13)19(20)15(9-10-22-18)12-14-4-6-16(21-2)7-5-14/h3-8,11-12H,9-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,22,15,17,18,19,20,13,4,7,11,10,12,14,5,21,6,9,8,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:40OO1OCC3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s2s5s6;s1s6;s5;s6;s11;s9;s10;s12s13;s12;s14;s14;s17;s18;s3s19s20;s3;s4;s4;s7;s7;s10;s11;s13;s15;s16;s16;s16;s17;s18;s19;s20;s22;s22;s22;/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-4410.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=000099932.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000099932</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 2 3 3 4 4 4 4 5 5 6 6 6 7 7 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 18 18 19 19 20 20 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">7 9 8 21 22 5 7 23 24 8 10 8 9 11 25 26 13 14 27 12 28 15 16 15 29 17 18 30 31 32 33 19 34 20 35 21 36 21 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.4257 1.37 1.2271 1.361 1.4268 1.4951 1.5191 1.0964 1.0962 1.4816 1.3402 1.4887 1.4035 1.4057 1.0962 1.0986 1.4021 1.4708 1.0885 1.3957 1.0884 1.3898 1.4918 1.3932 1.0878 1.3867 1.3866 1.0865 1.0945 1.0954 1.0953 1.3949 1.0869 1.3949 1.087 1.3949 1.0865 1.3948 1.0846 1.0949 1.0954 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">7 21 5 5 5 7 7 23 4 4 8 8 8 9 1 1 1 4 4 25 2 2 5 1 1 6 5 5 14 6 6 12 11 11 15 9 9 15 10 10 17 12 12 13 12 12 12 31 31 32 14 14 19 14 14 20 17 17 21 18 18 21 3 3 19 3 3 3 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">9 22 7 23 24 23 24 24 8 10 10 9 11 11 4 25 26 25 26 26 5 6 6 6 13 13 14 27 27 12 28 28 15 16 16 15 29 29 17 18 18 13 30 30 31 32 33 32 33 33 19 34 34 20 35 35 21 36 36 21 37 37 19 20 20 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="71">114.2376 117.0788 112.8646 110.1608 109.3901 107.6913 108.9441 107.6415 120.5535 123.6441 115.8012 124.9296 116.1124 118.9139 109.8397 106.8694 112.2255 108.8256 112.8209 105.9622 120.5667 120.9602 118.4363 126.2887 113.9815 119.7273 125.6679 120.5115 113.8198 120.8279 120.4604 118.6953 119.9821 119.9766 120.0395 120.7354 120.1732 119.082 119.4081 119.408 121.1838 119.7641 120.877 119.3587 110.0765 111.3113 110.986 108.5771 108.8 106.9884 119.4132 121.2866 119.3002 119.4039 121.232 119.3642 119.9939 119.6718 120.3343 120.0046 116.1588 123.8366 120.0051 119.9942 120.0007 107.1697 111.5513 111.5529 106.9697 106.97 112.2731</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="95">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">9 9 9 7 7 22 22 21 21 21 7 7 23 23 24 24 5 5 5 23 23 23 24 24 24 4 4 10 10 4 4 8 8 9 9 11 11 8 8 11 11 8 8 9 9 1 1 6 6 5 5 27 27 6 6 28 28 11 11 16 16 11 11 11 15 15 15 9 9 29 29 10 10 18 18 10 10 17 17 14 14 34 34 14 14 35 35 17 17 36 36 18 18 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 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="95">7 7 7 9 9 21 21 22 22 22 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 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="95">4 25 26 6 13 19 20 38 39 40 8 10 8 10 8 10 1 25 26 1 25 26 1 25 26 2 6 2 6 14 27 14 27 2 5 2 5 1 13 1 13 12 28 12 28 15 29 15 29 17 18 17 18 15 16 15 16 13 30 13 30 31 32 33 31 32 33 12 30 12 30 19 34 19 34 20 35 20 35 21 36 21 36 21 37 21 37 3 20 3 20 3 19 3 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">-92.116 149.9867 34.2433 37.5554 -143.0327 -179.9999 0.0254 179.9871 63.2134 -63.238 24.6691 -155.7453 145.077 -35.3375 -96.7928 82.7927 58.7722 175.4483 -67.2497 -63.039 53.6372 170.9392 -179.5138 -62.8376 54.4644 119.1833 -63.0021 -60.4335 117.3811 0.3972 -179.9468 -179.9992 -0.3432 -159.2723 22.922 23.1804 -154.6253 4.5316 -174.8495 -177.9844 2.6344 176.3012 -2.2096 -1.4017 -179.9125 178.34 -0.5358 -2.206 178.9182 -91.0867 88.8644 89.2373 -90.8116 -0.3149 -179.8349 178.2217 -1.2983 0.7869 -179.3835 -179.6934 0.1362 85.4474 -154.1105 -35.0623 -94.0723 26.3698 145.418 0.4746 -179.3577 179.3624 -0.4698 179.9686 -0.0274 0.0184 -179.9776 -179.9622 0.0274 -0.012 179.9776 -0.0153 -179.9938 179.9808 0.0022 0.0023 179.9868 -179.9874 -0.003 -179.9687 0.0059 0.0097 179.9843 179.9752 0.0006 -0.008 -179.9826</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">218</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</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">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 14196 NPrTT= 72906 LenC2= 11859 LenP2D= 37587.</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= 256 RedAO= T EigKep= 5.28D-04 NBF= 256</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256</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 22 out of a maximum of 218</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="114">0.00233 0.00457 0.00824 0.00875 0.01004 0.01340 0.01424 0.01633 0.01669 0.01785 0.01935 0.02045 0.02047 0.02087 0.02122 0.02128 0.02156 0.02162 0.02169 0.02177 0.02185 0.02196 0.02203 0.02219 0.02222 0.02308 0.02613 0.03446 0.03804 0.04433 0.05515 0.05625 0.06825 0.07179 0.07243 0.09491 0.09948 0.10046 0.10721 0.11825 0.12745 0.14844 0.15596 0.15967 0.15988 0.15997 0.16001 0.16003 0.16007 0.16021 0.16047 0.16059 0.16068 0.16094 0.16135 0.17185 0.20426 0.21900 0.22222 0.22646 0.23247 0.23569 0.24083 0.24265 0.24583 0.24831 0.24953 0.25003 0.26414 0.28693 0.29573 0.30191 0.32585 0.32809 0.33520 0.33630 0.33875 0.34040 0.34122 0.34172 0.34201 0.34205 0.34237 0.34274 0.34489 0.34542 0.34972 0.35060 0.35096 0.35176 0.35220 0.35263 0.35443 0.36533 0.38564 0.40078 0.40916 0.41668 0.42001 0.42488 0.43780 0.44282 0.45772 0.45931 0.46401 0.46644 0.46824 0.47761 0.48963 0.52119 0.53539 0.54587 0.61644 0.88373</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.68092238D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00127488 0.00000106 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000300 0.00000287 0.00000287</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="208">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="208">2.77645 2.64646 2.41581 2.64323 2.77122 2.86608 2.90371 2.09705 2.08913 2.85066 2.60584 2.86209 2.70236 2.70963 2.08209 2.09681 2.68508 2.77089 2.07944 2.65345 2.06937 2.69253 2.87001 2.64562 2.06797 2.70585 2.69499 2.07296 2.09196 2.09035 2.08456 2.65058 2.06546 2.66040 2.07240 2.68175 2.06778 2.68135 2.06718 2.07782 2.09207 2.09199 2.07877 2.05596 1.96673 1.96868 1.89689 1.88104 1.88728 1.85862 2.09972 2.16775 2.01473 2.26563 1.98181 2.03543 1.96066 1.80205 1.91087 1.93923 1.94106 1.90469 2.08726 2.05540 2.13386 2.22508 1.95903 2.09820 2.28169 1.98894 2.01238 2.16145 2.02367 2.09804 2.05197 2.12149 2.10965 2.11276 2.04917 2.12104 2.18382 2.05559 2.04300 2.10566 2.09178 2.08565 1.94373 1.94417 1.94326 1.86882 1.87882 1.88158 2.11827 2.09633 2.06707 2.13413 2.07149 2.07748 2.09826 2.11753 2.06729 2.08069 2.08688 2.11557 2.01362 2.17815 2.09128 1.83370 1.94188 1.94114 1.91539 1.91554 1.91469 -1.12522 3.06729 1.04040 0.08666 -3.00963 3.11990 -0.00361 -3.13713 1.07448 -1.06577 -0.59956 2.49192 1.53528 -1.65642 -2.69101 0.40047 1.56341 -2.71086 -0.58536 -0.62002 1.38890 -2.76878 -2.62279 -0.61387 1.51163 2.84064 -0.42764 -0.25507 2.75984 0.11320 -3.00700 -3.07630 0.08669 -2.76509 0.50099 0.40480 -2.61230 0.11970 -3.07042 -3.05092 0.04215 3.07603 -0.05680 -0.04124 3.10911 3.08436 -0.03521 -0.01564 -3.13520 0.42193 -2.76322 -2.74129 0.35675 0.01184 -3.11656 -3.13887 0.01592 0.01743 -3.13902 -3.13726 -0.01052 1.97861 -2.21950 -0.11854 -1.14936 0.93572 3.03668 -0.01555 3.14085 3.10310 -0.02369 3.12517 0.04348 0.02684 -3.05484 3.14030 0.01254 -0.04129 3.11413 0.00351 -3.12223 3.08617 -0.03957 0.02477 -3.12633 -3.13070 0.00138 3.13752 -0.02119 -0.01947 3.10500 3.13010 0.00734 -0.00183 -3.12458</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="208">0.00010 0.00006 -0.00013 0.00001 0.00013 -0.00004 -0.00001 -0.00004 0.00003 0.00004 -0.00003 0.00003 -0.00005 0.00005 0.00000 -0.00004 0.00001 -0.00009 0.00000 -0.00003 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00003 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00009 0.00007 0.00001 0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00004 -0.00003 0.00002 -0.00005 0.00003 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00005 -0.00005 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="208">0.00021 0.00012 -0.00009 0.00002 0.00027 -0.00007 -0.00012 -0.00006 0.00007 0.00015 0.00002 0.00005 -0.00009 0.00011 -0.00003 -0.00005 0.00001 -0.00014 -0.00002 -0.00003 -0.00002 0.00002 -0.00001 -0.00005 0.00000 0.00000 0.00004 -0.00001 -0.00004 0.00003 -0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00004 -0.00002 -0.00006 -0.00004 -0.00012 0.00002 0.00011 0.00020 -0.00029 0.00008 -0.00017 0.00006 0.00023 -0.00048 0.00027 0.00001 0.00007 -0.00011 -0.00032 -0.00027 0.00008 -0.00005 0.00033 0.00020 0.00001 0.00001 0.00000 0.00006 -0.00015 0.00011 -0.00002 0.00004 -0.00003 0.00001 -0.00002 0.00001 0.00005 0.00007 -0.00012 -0.00002 -0.00004 0.00005 0.00015 -0.00010 -0.00005 -0.00005 -0.00001 0.00007 0.00002 -0.00002 0.00003 -0.00001 0.00005 -0.00005 0.00000 0.00001 -0.00001 0.00004 -0.00007 0.00002 0.00005 -0.00002 -0.00003 -0.00001 -0.00007 0.00008 -0.00007 0.00011 -0.00004 -0.00012 -0.00005 -0.00011 0.00002 0.00008 0.00018 -0.00107 -0.00068 -0.00081 0.00105 0.00037 -0.00044 -0.00043 -0.00013 -0.00006 -0.00017 0.00054 0.00098 0.00089 0.00132 0.00089 0.00133 -0.00016 -0.00073 -0.00028 -0.00055 -0.00112 -0.00067 -0.00058 -0.00115 -0.00070 -0.00015 0.00004 -0.00053 -0.00034 -0.00047 -0.00017 -0.00005 0.00025 -0.00074 -0.00093 0.00008 -0.00011 0.00019 0.00091 -0.00065 0.00007 -0.00047 -0.00052 0.00023 0.00018 0.00037 0.00036 -0.00025 -0.00026 -0.00006 -0.00024 -0.00037 -0.00054 -0.00034 -0.00046 -0.00029 -0.00041 0.00016 0.00022 0.00027 0.00033 0.00281 0.00279 0.00273 0.00269 0.00267 0.00260 0.00013 0.00007 0.00014 0.00008 0.00020 0.00018 0.00037 0.00036 -0.00016 -0.00008 -0.00031 -0.00023 -0.00014 -0.00005 -0.00013 -0.00004 0.00002 -0.00007 -0.00006 -0.00015 -0.00015 -0.00016 -0.00024 -0.00025 0.00021 0.00022 0.00030 0.00031</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="208">0.00048 0.00018 -0.00014 0.00007 0.00046 -0.00004 -0.00013 -0.00012 0.00005 0.00009 -0.00009 0.00009 -0.00019 0.00018 -0.00003 -0.00012 0.00005 -0.00029 0.00004 -0.00010 -0.00004 0.00003 -0.00006 -0.00010 -0.00002 -0.00004 -0.00001 -0.00003 -0.00006 0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00004 -0.00006 -0.00004 -0.00012 -0.00008 -0.00029 -0.00010 0.00009 0.00044 -0.00046 0.00001 -0.00035 0.00024 0.00023 -0.00032 0.00009 0.00011 0.00004 -0.00017 -0.00028 -0.00031 -0.00001 -0.00010 0.00038 0.00028 -0.00015 0.00014 0.00003 0.00008 -0.00022 0.00016 0.00021 -0.00010 -0.00011 0.00003 -0.00001 -0.00002 0.00009 0.00008 -0.00016 0.00000 -0.00006 0.00006 0.00027 -0.00022 -0.00003 -0.00011 0.00000 0.00011 0.00005 -0.00006 0.00003 -0.00001 0.00008 -0.00009 -0.00005 0.00013 -0.00010 0.00007 -0.00007 0.00001 0.00008 -0.00005 -0.00004 -0.00004 -0.00016 0.00020 -0.00005 0.00009 -0.00004 -0.00018 -0.00013 -0.00021 0.00009 0.00008 0.00034 -0.00117 -0.00072 -0.00088 0.00101 0.00043 -0.00060 -0.00058 -0.00017 -0.00010 -0.00029 0.00063 0.00076 0.00106 0.00118 0.00133 0.00145 -0.00012 -0.00075 -0.00020 -0.00076 -0.00139 -0.00084 -0.00088 -0.00150 -0.00095 -0.00006 0.00011 -0.00016 0.00000 0.00043 0.00017 0.00055 0.00029 -0.00106 -0.00120 -0.00017 -0.00031 0.00044 0.00105 -0.00047 0.00014 -0.00046 -0.00048 0.00031 0.00029 0.00015 0.00013 -0.00039 -0.00040 -0.00136 -0.00094 -0.00110 -0.00068 -0.00049 -0.00062 -0.00047 -0.00060 0.00024 0.00038 0.00037 0.00051 0.00312 0.00309 0.00296 0.00298 0.00295 0.00282 0.00019 0.00005 0.00020 0.00006 0.00072 0.00098 0.00030 0.00057 -0.00063 -0.00080 -0.00023 -0.00041 -0.00003 -0.00001 -0.00028 -0.00026 -0.00012 -0.00023 0.00005 -0.00005 -0.00032 -0.00034 -0.00034 -0.00036 0.00039 0.00041 0.00050 0.00052</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="208">2.77693 2.64664 2.41567 2.64330 2.77168 2.86605 2.90358 2.09693 2.08918 2.85075 2.60575 2.86218 2.70217 2.70981 2.08206 2.09669 2.68514 2.77060 2.07948 2.65335 2.06933 2.69256 2.86995 2.64552 2.06795 2.70581 2.69498 2.07294 2.09190 2.09037 2.08453 2.65055 2.06544 2.66038 2.07238 2.68173 2.06777 2.68131 2.06713 2.07778 2.09196 2.09191 2.07848 2.05587 1.96683 1.96912 1.89643 1.88105 1.88693 1.85886 2.09995 2.16743 2.01482 2.26574 1.98185 2.03526 1.96038 1.80173 1.91086 1.93913 1.94144 1.90497 2.08711 2.05553 2.13388 2.22517 1.95881 2.09836 2.28190 1.98884 2.01227 2.16147 2.02366 2.09802 2.05206 2.12157 2.10948 2.11276 2.04911 2.12110 2.18409 2.05536 2.04297 2.10556 2.09178 2.08576 1.94378 1.94412 1.94330 1.86881 1.87890 1.88149 2.11822 2.09647 2.06697 2.13420 2.07142 2.07749 2.09834 2.11748 2.06725 2.08065 2.08672 2.11577 2.01356 2.17824 2.09124 1.83352 1.94174 1.94093 1.91548 1.91562 1.91503 -1.12639 3.06657 1.03952 0.08767 -3.00921 3.11930 -0.00418 -3.13731 1.07438 -1.06606 -0.59893 2.49268 1.53635 -1.65524 -2.68968 0.40193 1.56328 -2.71161 -0.58555 -0.62079 1.38751 -2.76962 -2.62367 -0.61537 1.51068 2.84058 -0.42754 -0.25523 2.75984 0.11363 -3.00683 -3.07575 0.08698 -2.76615 0.49978 0.40464 -2.61261 0.12014 -3.06937 -3.05139 0.04229 3.07557 -0.05727 -0.04094 3.10940 3.08450 -0.03507 -0.01603 -3.13560 0.42056 -2.76416 -2.74239 0.35607 0.01135 -3.11718 -3.13934 0.01531 0.01767 -3.13864 -3.13689 -0.01001 1.98173 -2.21640 -0.11558 -1.14638 0.93868 3.03950 -0.01536 3.14090 3.10330 -0.02362 3.12589 0.04446 0.02715 -3.05427 3.13967 0.01173 -0.04152 3.11372 0.00349 -3.12224 3.08590 -0.03983 0.02464 -3.12656 -3.13065 0.00133 3.13720 -0.02154 -0.01981 3.10464 3.13049 0.00776 -0.00133 -3.12406</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000133 0.000024 0.006700 0.001275</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">-5.511030e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 2 3 3 4 4 4 4 5 5 6 6 6 7 7 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 18 18 19 19 20 20 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">7 9 8 21 22 5 7 23 24 8 10 8 9 11 25 26 13 14 27 12 28 15 16 15 29 17 18 30 31 32 33 19 34 20 35 21 36 21 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.4692 1.4004 1.2784 1.3987 1.4665 1.5167 1.5366 1.1097 1.1055 1.5085 1.379 1.5146 1.43 1.4339 1.1018 1.1096 1.4209 1.4663 1.1004 1.4041 1.0951 1.4248 1.5187 1.4 1.0943 1.4319 1.4261 1.097 1.107 1.1062 1.1031 1.4026 1.093 1.4078 1.0967 1.4191 1.0942 1.4189 1.0939 1.0995 1.1071 1.107</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">7 21 5 5 5 7 7 23 4 4 8 8 8 9 1 1 1 4 4 25 2 2 5 1 1 6 5 5 14 6 6 12 11 11 15 9 9 15 10 10 17 12 12 13 12 12 12 31 31 32 14 14 19 14 14 20 17 17 21 18 18 21 3 3 19 3 3 3 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">9 22 7 23 24 23 24 24 8 10 10 9 11 11 4 25 26 25 26 26 5 6 6 6 13 13 14 27 27 12 28 28 15 16 16 15 29 29 17 18 18 13 30 30 31 32 33 32 33 33 19 34 34 20 35 35 21 36 36 21 37 37 19 20 20 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="71">119.1045 117.798 112.6854 112.797 108.6837 107.7755 108.1331 106.4911 120.3049 124.2027 115.4355 129.8111 113.5494 116.6214 112.3374 103.2496 109.4846 111.1099 111.2145 109.1306 119.5912 117.7655 122.261 127.4879 112.244 120.2181 130.731 113.958 115.301 123.8419 115.9475 120.2087 117.5692 121.5527 120.8738 121.0525 117.4086 121.5265 125.1239 117.7766 117.0553 120.6457 119.85 119.4989 111.3677 111.393 111.3408 107.0755 107.6484 107.8067 121.3682 120.111 118.4344 122.2767 118.6878 119.0309 120.2216 121.3255 118.4469 119.2148 119.5696 121.2133 115.3717 124.7986 119.8217 105.0633 111.2614 111.2191 109.7437 109.7522 109.7039</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="94">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">9 9 9 7 7 22 22 21 21 21 7 7 23 23 24 24 5 5 5 23 23 23 24 24 24 4 4 10 10 4 4 8 8 9 9 11 11 8 8 11 11 8 8 9 9 1 1 6 6 5 5 27 27 6 6 28 28 11 11 16 16 11 11 11 15 15 15 9 9 29 29 10 10 18 18 10 10 17 17 14 14 34 34 14 14 35 35 17 17 36 36 18 18 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">7 7 7 9 9 21 21 22 22 22 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="94">4 25 26 6 13 19 20 38 39 40 8 10 8 10 8 10 1 25 26 1 25 26 1 25 26 2 6 2 6 14 27 14 27 2 5 2 5 1 13 1 13 12 28 12 28 15 29 15 29 17 18 17 18 15 16 15 16 13 30 13 30 31 32 33 31 32 33 12 30 12 30 19 34 19 34 20 35 20 35 21 36 21 36 21 37 21 37 3 20 3 20 3 19 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="94">-64.4705 175.7428 59.6103 4.9653 -172.4392 178.757 -0.2066 -179.7445 61.5631 -61.0639 -34.3524 142.7764 87.9653 -94.9059 -154.1833 22.9455 89.5765 -155.3207 -33.5385 -35.5246 79.5782 -158.6396 -150.275 -35.1722 86.61 162.7565 -24.5021 -14.6142 158.1273 6.4859 -172.2885 -176.2589 4.9667 -158.4281 28.7044 23.1936 -149.674 6.8582 -175.9221 -174.8046 2.415 176.2435 -3.2543 -2.3631 178.1391 176.7206 -2.0171 -0.8961 -179.6339 24.1746 -158.3208 -157.0643 20.4403 0.6786 -178.5656 -179.8439 0.9119 0.9987 -179.8524 -179.7517 -0.6028 113.366 -127.1677 -6.7916 -65.8534 53.6128 173.989 -0.8908 179.9574 177.7947 -1.3572 179.0589 2.4914 1.5381 -175.0294 179.9259 0.7182 -2.3658 178.4265 0.2012 -178.8908 176.8246 -2.2673 1.419 -179.1257 -179.376 0.0793 179.7667 -1.2142 -1.1155 177.9036 179.3413 0.4206 -0.1047</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.6766"
                                 y3="1.7141"
                                 z3="-1.1630">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.7325"
                                 y3="-2.4693"
                                 z3="-0.4431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="6.1404" y3="0.4419" z3="0.2743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.1133"
                                 y3="0.2117"
                                 z3="-1.7538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.1717"
                                 y3="-0.7130"
                                 z3="-0.6140">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.6413"
                                 y3="-0.3089"
                                 z3="-0.1143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.1216"
                                 y3="0.9545"
                                 z3="-2.2342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.5338"
                                 y3="-1.2589"
                                 z3="-0.4095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.6402"
                                 y3="1.0548"
                                 z3="-0.4462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.7541"
                                 y3="-1.1085"
                                 z3="0.2706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.7353"
                                 y3="-0.8350"
                                 z3="0.5944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.7925"
                                 y3="-0.0143"
                                 z3="0.9903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.6949"
                                 y3="1.8748"
                                 z3="-0.0206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.1676"
                                 y3="-0.7021"
                                 z3="0.2722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.7686"
                                 y3="1.3425"
                                 z3="0.6900">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.9424"
                                 y3="-0.5920"
                                 z3="1.7449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.0973"
                                 y3="-1.4688"
                                 z3="-0.4139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.5465"
                                 y3="0.4414"
                                 z3="0.9589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.4378"
                                 y3="-1.0831"
                                 z3="-0.4130">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.8870"
                                 y3="0.8272"
                                 z3="0.9597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.8326"
                                 y3="0.0650"
                                 z3="0.2738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.4748"
                                 y3="1.6261"
                                 z3="0.9966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.8575"
                                 y3="0.9599"
                                 z3="-1.4564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.5326"
                                 y3="-0.3598"
                                 z3="-2.5900">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.8248"
                                 y3="1.6692"
                                 z3="-3.0106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.8628"
                                 y3="0.2916"
                                 z3="-2.7012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.4902"
                                 y3="-1.7848"
                                 z3="1.0817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.7616"
                                 y3="-1.8886"
                                 z3="0.8660">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.6926"
                                 y3="2.9362"
                                 z3="-0.2587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.5790"
                                 y3="1.9965"
                                 z3="0.9998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.7151"
                                 y3="-0.6165"
                                 z3="2.8153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.8534"
                                 y3="-0.0025"
                                 z3="1.5950">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.1612"
                                 y3="-1.6107"
                                 z3="1.4071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.8021"
                                 y3="-2.3652"
                                 z3="-0.9530">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.8183"
                                 y3="1.0432"
                                 z3="1.4967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.1698"
                                 y3="-1.6807"
                                 z3="-0.9493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.1246"
                                 y3="1.7294"
                                 z3="1.5129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.5542"
                                 y3="1.7757"
                                 z3="0.8901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.2715"
                                 y3="1.5153"
                                 z3="2.0672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.9861"
                                 y3="2.5089"
                                 z3="0.5704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 18 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.20149999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H18O3/c1-13-3-8-18-17(11-13)19(20)15(9-10-22-18)12-14-4-6-16(21-2)7-5-14/h3-8,11-12H,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,22,15,17,18,19,20,13,4,7,11,10,12,14,5,21,6,9,8,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:40OO1OCC3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s2s5s6;s1s6;s5;s6;s11;s9;s10;s12s13;s12;s14;s14;s17;s18;s3s19s20;s3;s4;s4;s7;s7;s10;s11;s13;s15;s16;s16;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 4.245258 0.000000 8.049212 8.424506 0.000000 2.410393 3.508942 6.363342 0.000000 2.908082 2.355821 6.478077 1.495138 0.000000 2.474459 2.366718 8.822299 3.247585 2.551847 0.000000 1.425653 3.911987 7.700128 1.519050 2.511556 2.898214 0.000000 3.070323 1.227061 7.890098 2.585101 1.481602 1.488690 2.898030 0.000000 1.370038 3.639122 8.831404 3.162657 3.040850 1.403509 2.348010 2.564893 0.000000 3.991313 2.923068 5.604996 2.500350 1.340165 3.509451 3.748099 2.391577 4.088391 0.000000 3.718146 2.785417 9.963051 4.628320 3.764885 1.405657 4.246730 2.456442 2.419388 4.509364 0.000000 4.163280 4.176752 10.965814 5.625659 4.941028 2.436102 4.981112 3.758669 2.799804 5.699124 1.395692 0.000000 2.324745 4.785470 9.943505 4.502474 4.411550 2.426396 3.516938 3.826444 1.402115 5.364558 2.779006 2.407352 0.000000 4.761900 4.341132 4.134233 3.026525 2.501558 4.840404 4.454795 3.804616 5.168920 1.470764 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7098155 0.1168920 0.1131063</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.6815 0.3938 1.7862</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.0176 -9.7312 0.7136 4.6815 0.3938 1.7862</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-36.5186 21.2599 -22.0114 33.1003 77.8030 67.6217 0.6141 0.0276 8.6349 28.5914</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9938.8308 -1272.9638 -871.1788 307.1344 100.4852 -98.9702 -2.8652 45.4619 -10.2591 -1769.0077 -1884.0218 -347.9017 131.8087 -8.8809 4.2235</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.48364"
                                 y3="0.387778"
                                 z3="-2.427666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.485575"
                                 y3="-1.599561"
                                 z3="1.430448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.372698"
                                 y3="1.133722"
                                 z3="0.135007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.173103"
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                                 z3="-1.48049">
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                                 id="a40"
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 18 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.20149999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H18O3/c1-13-3-8-18-17(11-13)19(20)15(9-10-22-18)12-14-4-6-16(21-2)7-5-14/h3-8,11-12H,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,22,15,17,18,19,20,13,4,7,11,10,12,14,5,21,6,9,8,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:40OO1OCC3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s2s5s6;s1s6;s5;s6;s11;s9;s10;s12s13;s12;s14;s14;s17;s18;s3s19s20;s3;s4;s4;s7;s7;s10;s11;s13;s15;s16;s16;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.380123 7.185400 4.976661 0.000000 4.504061 6.070927 12.896738 6.446457 6.470948 3.959915 5.850523 5.460465 3.444279 7.684529 3.419213 2.188458 2.162353 8.942199 1.096965 2.772633 9.224115 10.150294 10.578539 11.408603 11.603439 14.030226 6.190218 7.524449 6.515183 6.054894 7.845082 4.341111 2.512564 0.000000 6.250726 5.735520 13.005672 7.385121 6.842556 4.508589 7.280946 5.624258 4.889876 7.696515 3.245286 2.181105 4.237499 9.001611 2.926864 1.107016 9.525321 9.992104 10.862012 11.287757 11.687214 13.978854 7.158234 8.478180 8.201879 7.364680 7.513872 3.479132 5.036792 2.911283 0.000000 6.223554 5.778643 13.663037 7.661045 7.135848 4.578981 7.247185 5.759452 4.892913 8.084316 3.322841 2.180773 4.180458 9.491109 2.846460 1.106164 10.129886 10.445180 11.516362 11.805817 12.298791 14.600826 7.640890 8.747495 8.137004 7.115873 7.860311 3.601674 4.940640 2.759268 1.779947 0.000000 6.282950 4.679936 12.568875 7.145020 6.322953 4.096829 7.050995 4.923164 4.888258 7.038691 2.663563 2.177789 4.630061 8.431100 3.475625 1.103101 9.196790 9.252567 10.550187 10.610018 11.205109 13.411018 7.173334 8.194014 8.065959 6.887453 6.650238 2.424787 5.608692 3.838292 1.784030 1.785141 0.000000 4.945937 5.283524 4.530810 2.632761 3.025165 5.278151 4.084444 4.463841 5.432808 2.835588 6.437301 7.483420 6.629441 2.194349 7.543009 8.756890 1.092993 3.436667 2.149870 3.922380 3.425888 5.844561 2.471819 2.160133 4.338380 4.717877 3.860986 6.661908 6.998870 8.499462 8.993568 9.642035 8.842801 0.000000 7.227437 4.511417 4.652098 5.004786 3.990360 6.286846 6.136382 4.792056 7.228872 2.657171 7.035719 8.420799 8.587230 2.176706 9.105898 9.350710 3.432829 1.096664 3.908393 2.164046 3.429046 4.957026 5.635987 4.702036 6.747949 5.933149 2.378561 6.620500 9.335476 10.192491 9.849875 10.208909 8.936089 4.348553 0.000000 7.290441 7.455299 2.557639 4.981275 5.337412 7.746938 6.302225 6.809035 7.900581 4.748518 8.883723 9.956406 9.084521 3.469127 10.023492 11.190544 2.181872 3.905451 1.094224 3.436478 2.165779 4.021097 4.874518 4.194625 6.302497 6.867757 5.604476 9.017019 9.376469 10.960843 11.385800 12.103370 11.219744 2.492368 5.001893 0.000000 8.993122 6.924588 2.792191 6.551930 5.936315 8.461201 7.789686 7.024404 9.223726 4.644044 9.319588 10.671323 10.592610 3.463095 11.239948 11.652399 3.924709 2.167612 3.455262 1.093906 2.195148 2.596816 7.028801 5.921844 8.151416 7.752216 4.705717 8.979117 11.223843 12.312875 12.064602 12.550862 11.284443 5.016030 2.479846 4.348362 0.000000 11.265330 10.204913 2.048805 8.794516 8.680134 11.295057 10.063254 10.018439 11.767228 7.589901 12.298418 13.553909 13.076726 6.146012 13.897684 14.639711 5.715194 5.366018 4.429756 3.966417 3.326781 1.099535 8.998066 7.935404 10.112979 10.292372 7.976053 12.127515 13.510137 14.914925 14.917696 15.580005 14.411600 6.578978 6.052552 4.481715 3.690950 0.000000 10.437430 9.063096 2.133911 7.974727 7.724285 10.354655 9.145016 8.988594 10.910613 6.584211 11.359344 12.678154 12.281683 5.226360 13.087405 13.765139 5.137576 4.235671 4.105042 2.885255 2.780499 1.107077 8.382323 7.116242 9.249779 9.203747 6.872684 11.137883 12.771350 14.144181 14.158344 14.652363 13.484065 6.135718 4.759917 4.532906 2.393184 1.804721 0.000000 10.704529 9.026926 2.133357 8.208888 7.805818 10.353341 9.553977 9.007599 11.010127 6.573599 11.218415 12.507057 12.325223 5.220369 13.005751 13.479968 5.124255 4.223834 4.089769 2.880545 2.776323 1.107036 8.455821 7.498917 9.796829 9.702666 6.764483 10.922051 12.883344 14.040443 13.759697 14.441822 13.153210 6.102306 4.745105 4.505543 2.391640 1.804782 1.810407 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8206001 0.1024041 0.0952521</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= 243 243 243 243 243 MxSgAt= 40 MxSgA2= 40.</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 14196 NPrTT= 72906 LenC2= 11484 LenP2D= 36303.</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= 256 RedAO= T EigKep= 5.60D-04 NBF= 256</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256</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= 239 240 240 240 240 MxSgAt= 40 MxSgA2= 40.</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">-958.819120296132</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.942813578259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.123693282127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.049909184047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107095605788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.309179725557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.740729458490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.105368126807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.796188401250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.171983137486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066615010678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.176500798707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004517661222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.176753664948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000252866240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.176807634049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053969102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.176811866889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004232840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.176798026343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000013840546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.176798404611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000378268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.176798356632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000047979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.176798667189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000310557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.176798689058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.176798689717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.176798689912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.176798689958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</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">-959.176798690</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.560650001298e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.565710321955e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.985694738229e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=549795334.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      218310 IEndB=      218310 NGot=   939524096 MDV=   398215931</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   398215931 LenY=   398149954</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  32896 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.37244061e-01 1.35591434e+00 2.13776981e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002267926 0.017354314 -0.000800120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009878558 -0.060971306 0.004091348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030132271 -0.013322876 -0.014546296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000962428 0.004770318 -0.004285606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001477114 0.001639310 -0.000142879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005657334 -0.011792007 -0.002431003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020678258 -0.004957568 -0.024610851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000758807 0.044904150 -0.010356176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017060328 0.012853772 0.016716399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009365886 -0.009171760 0.013275569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005422895 0.002491663 0.002426714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008468031 -0.015444862 0.004912401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005484325 0.009834209 0.001732541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028293486 -0.002578339 -0.001414761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004119437 0.014378780 -0.003251097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007651178 -0.003914768 0.001325745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014887944 -0.006789275 -0.007540746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005658915 0.009124612 0.005778155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009099518 -0.012857653 -0.009832701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015081737 0.011534723 0.010686614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009686363 0.007836100 0.006945758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017084058 0.009747177 0.003260387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005904616 0.001672614 0.000638923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004117013 -0.003557672 -0.006923655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001335679 0.005762894 -0.002766156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006455615 -0.005565922 0.002107177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007359299 -0.005822273 0.003406369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003898577 -0.005055833 -0.002375800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003968501 0.003637258 -0.003993086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005463598 0.002785475 0.002057420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001924315 -0.002015880 0.008405850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004886387 0.003447392 0.001612272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001053716 -0.006274488 0.001227185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003121424 -0.003950770 -0.002012590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005187365 0.001477877 0.001906885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006132758 -0.001077464 -0.001840884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006006155 0.003704041 0.001291300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005183903 -0.002829091 -0.002854501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005248785 0.002338691 0.007300756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006497849 0.006654438 0.000873138</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.060971306</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010970966</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-959.213649514006</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.213751991533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000102477527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.213748812308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003179225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.213752804735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003992427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.213947787447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000194982712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.213947481537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000305910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.213948136323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000654786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.213948283443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000147120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.213948326074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.213948327401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.213948327572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.213948327661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000088</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">-959.213948328</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.544445621214e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.463277893305e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.935503570177e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=549795334.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      218310 IEndB=      218310 NGot=   939524096 MDV=   398215931</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   398215931 LenY=   398149954</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  32896 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="256">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256</array>
                     <array dataType="xsd:string" dictRef="x:label" size="256">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 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="256">-18.805639 -18.793861 -18.734948 -9.979967 -9.977802 -9.970183 -9.960836 -9.959363 -9.923639 -9.919032 -9.918359 -9.918315 -9.917690 -9.917545 -9.913929 -9.912867 -9.911462 -9.909447 -9.907260 -9.902728 -9.898664 -9.887746 -0.981288 -0.972992 -0.930539 -0.790582 -0.778361 -0.749224 -0.712943 -0.702100 -0.691277 -0.682352 -0.669092 -0.644660 -0.616720 -0.591201 -0.579039 -0.563318 -0.547611 -0.533746 -0.517951 -0.491023 -0.481026 -0.462385 -0.448832 -0.442120 -0.430403 -0.423458 -0.414758 -0.408811 -0.400730 -0.395259 -0.386548 -0.382436 -0.376917 -0.376455 -0.368959 -0.364319 -0.359575 -0.350511 -0.348599 -0.340980 -0.335616 -0.322612 -0.317069 -0.316083 -0.308166 -0.300684 -0.294555 -0.289448 -0.278921 -0.267639 -0.241582 -0.238647 -0.224392 -0.194358 -0.191917 -0.189618 -0.100467 -0.049583 -0.048876 -0.026439 -0.008956 0.029368 0.033571 0.051268 0.079800 0.082035 0.087839 0.095153 0.098427 0.105019 0.107191 0.111545 0.126259 0.129860 0.141014 0.142766 0.153905 0.155741 0.157247 0.159347 0.161535 0.164196 0.172101 0.172259 0.183230 0.185568 0.187228 0.191265 0.195870 0.205346 0.213670 0.221291 0.221890 0.223226 0.231598 0.247105 0.250291 0.263006 0.266718 0.269872 0.272299 0.277211 0.285561 0.286158 0.290597 0.293240 0.299619 0.303602 0.308678 0.318362 0.325457 0.328914 0.334572 0.341009 0.345572 0.350223 0.355522 0.359261 0.366634 0.374652 0.378127 0.380806 0.385552 0.386998 0.395216 0.397726 0.403925 0.408508 0.414813 0.419100 0.422460 0.426400 0.434002 0.439517 0.444663 0.456366 0.462827 0.471251 0.484424 0.490941 0.504185 0.507479 0.514942 0.527609 0.532123 0.549048 0.556043 0.561528 0.582764 0.587548 0.611982 0.617115 0.625336 0.631658 0.639586 0.658152 0.663243 0.682039 0.693836 0.721314 0.738355 0.749207 0.771003 0.777283 0.782104 0.806820 0.816497 0.847686 0.853766 0.870684 0.880886 0.891968 0.895751 0.918500 0.927273 0.945872 0.962658 0.965851 0.977330 0.987627 0.995830 1.021767 1.030132 1.035866 1.039203 1.039992 1.060030 1.073682 1.076368 1.087620 1.095921 1.117231 1.122024 1.136038 1.142290 1.144961 1.159161 1.185929 1.212962 1.234753 1.264236 1.291098 1.299006 1.323983 1.352546 1.383711 1.399375 1.455075 1.484830 1.697198 1.773470 1.808878 22.272155 22.382012 22.486585 22.501819 22.518163 22.551524 22.560018 22.564126 22.584701 22.613740 22.636216 22.646876 22.670515 22.703364 22.710301 22.712866 22.770844 22.778853 22.793927 41.544465 41.558661 41.576938</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.544445621214D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8779S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-27T18:46:09.000+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="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.225471 -0.170841 -0.237550 -0.519672 0.389027 0.181967 -0.399074 -0.102620 0.202931 -0.471833 -0.522394 0.471337 -0.365308 0.365002 -0.404236 -0.814061 -0.392455 -0.425957 -0.350609 -0.374628 0.334425 -0.565516 0.247314 0.234228 0.239774 0.221887 0.269016 0.281083 0.257258 0.245057 0.237253 0.221976 0.231372 0.257516 0.252402 0.252942 0.251394 0.250863 0.223631 0.222574</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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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="256">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O 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</array>
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.5008 0.8289 -0.4977</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6319</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-91.3367 -133.2798 -126.2314</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.6610 6.4381 -0.0222</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">25.6126 -16.3305 -9.2821 -10.6610 6.4381 -0.0222</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">165.5980 -40.3573 -13.0795 15.0146 -29.7446 86.6654 17.2371 -18.5100 -14.5493 -13.4026</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9891.1596 -607.2109 -1324.5423 -538.4730 149.3176 -203.8564 139.1340 -272.0987 141.7525 -2292.2500 -2266.4926 -322.4945 -8.5103 -75.5966 -81.3694</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">-959.2139483</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.977E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.892E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">19.0423314,-12.1413419,-6.9009895,-7.9262128,4.7865758,-0.0164722</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H18O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.3773333 0.326106 -0.1958179</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.48363987"
                        y3="0.387778"
                        z3="-2.42766565">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000088173 0.000078296 -0.000067926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000017475 0.000073970 -0.000114717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000081374 0.000060861 -0.000073227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000071617 0.000124404 0.000058359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000022663 -0.000051647 0.000002773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000018836 -0.000005122 -0.000111444</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000150756 -0.000140591 0.000010705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000039947 -0.000079456 0.000143291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000010490 -0.000053891 0.000138962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000101360 0.000056070 -0.000073438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000066613 -0.000001229 0.000027151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000043193 -0.000011712 0.000012141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000017316 0.000024942 -0.000001598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000102053 0.000012695 0.000005288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000003936 0.000036186 -0.000016785</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000008423 0.000020931 -0.000008681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000028386 -0.000017688 -0.000022675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000021130 -0.000007648 0.000006479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000022398 -0.000009205 0.000014417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000009625 -0.000015401 -0.000012762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002715 -0.000013492 0.000013995</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000127950 -0.000122258 0.000102861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000014319 -0.000035369 -0.000011982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000030382 -0.000048765 0.000004790</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000014404 0.000038578 0.000003954</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000005563 0.000039440 -0.000015624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000006299 -0.000013751 -0.000002551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000005598 0.000009032 -0.000012118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000008929 0.000008341 0.000006741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000008209 0.000006542 0.000010063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000015179 -0.000014882 -0.000023647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000004506 -0.000023904 0.000001140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000296 0.000013652 -0.000002213</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000004331 0.000015146 0.000017862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000009424 0.000002148 0.000000162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000001374 0.000000049 0.000014816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000030275 0.000005279 0.000006439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000018728 -0.000004479 -0.000002795</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000007365 0.000027604 -0.000008633</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000011935 0.000016321 -0.000019572</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.48557506"
                        y3="-1.59956108"
                        z3="1.43044787"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.37269783"
                        y3="1.13372192"
                        z3="0.13500719"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.17310262"
                        y3="0.39397006"
                        z3="-1.48049013"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.20963097"
                        y3="-0.25091428"
                        z3="-0.10824177"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.85476336"
                        y3="-0.25341287"
                        z3="0.00029565"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.16105953"
                        y3="-0.25100768"
                        z3="-2.46487491"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.50755229"
                        y3="-0.77918489"
                        z3="0.45025228"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.24511275"
                        y3="0.30961519"
                        z3="-1.25493387"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.90136006"
                        y3="-0.45247253"
                        z3="0.68332706"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.86250768"
                        y3="-0.31392693"
                        z3="1.01852009"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.16532599"
                        y3="0.18522197"
                        z3="0.85995755"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.5585114"
                        y3="0.8222668"
                        z3="-1.4312536"/>
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                        id="a14"
                        x3="2.29193919"
                        y3="-0.0216876"
                        z3="0.50803479"/>
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                        id="a15"
                        x3="-5.49866042"
                        y3="0.77154186"
                        z3="-0.39512949"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-6.18293483"
                        y3="0.12240997"
                        z3="1.98561705"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.71407761"
                        y3="1.10223522"
                        z3="-0.27225636"/>
                  <atom elementType="C"
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                        x3="3.30436107"
                        y3="-0.74333851"
                        z3="1.20664929"/>
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                        x3="4.06785082"
                        y3="1.4558595"
                        z3="-0.37030993"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.66896995"
                        y3="-0.41223082"
                        z3="1.1057807"/>
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                        id="a21"
                        x3="5.05582106"
                        y3="0.69459814"
                        z3="0.30666625"/>
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                        id="a22"
                        x3="7.43419462"
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                        id="a23"
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                        z3="-1.44991407"/>
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                        x3="0.84589105"
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                        z3="-1.89545867"/>
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                        id="a25"
                        x3="-0.83743687"
                        y3="-0.10105209"
                        z3="-3.50733984"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.26947456"
                        y3="-1.33805399"
                        z3="-2.27056799"/>
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                        id="a27"
                        x3="0.70491661"
                        y3="-1.05228401"
                        z3="1.58471559"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.56074075"
                        y3="-0.77575947"
                        z3="1.96446694"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.80994356"
                        y3="1.23691709"
                        z3="-2.41226521"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.50529124"
                        y3="1.17553299"
                        z3="-0.55888874"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.4427209"
                        y3="1.13442592"
                        z3="2.3514316"/>
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                        id="a32"
                        x3="-7.12403114"
                        y3="-0.35410897"
                        z3="1.65265275"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.79773053"
                        y3="-0.45455031"
                        z3="2.84326858"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.97303254"
                        y3="1.73909776"
                        z3="-0.76204381"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.00781148"
                        y3="-1.59303818"
                        z3="1.83334017"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.38796297"
                        y3="2.3254765"
                        z3="-0.95222197"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.40994231"
                        y3="-1.00498169"
                        z3="1.65005771"/>
                  <atom elementType="H"
                        id="a38"
                        x3="8.36540697"
                        y3="0.91840857"
                        z3="0.55968758"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.48000988"
                        y3="-0.6531344"
                        z3="0.50186134"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.29312743"
                        y3="0.44228323"
                        z3="1.93109515"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.20149999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H18O3/c1-13-3-8-18-17(11-13)19(20)15(9-10-22-18)12-14-4-6-16(21-2)7-5-14/h3-8,11-12H,9-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,22,15,17,18,19,20,13,4,7,11,10,12,14,5,21,6,9,8,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:40OO1OCC3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s2s5s6;s1s6;s5;s6;s11;s9;s10;s12s13;s12;s14;s14;s17;s18;s3s19s20;s3;s4;s4;s7;s7;s10;s11;s13;s15;s16;s16;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000099932</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H18O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.48364"
                        y3="0.38778"
                        z3="-2.42767"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.48558"
                        y3="-1.59956"
                        z3="1.43045"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.3727"
                        y3="1.13372"
                        z3="0.13501"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.1731"
                        y3="0.39397"
                        z3="-1.48049"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.20963"
                        y3="-0.25091"
                        z3="-0.10824"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.85476"
                        y3="-0.25341"
                        z3="0.0003"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.16106"
                        y3="-0.25101"
                        z3="-2.46488"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.50755"
                        y3="-0.77919"
                        z3="0.45025"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.24511"
                        y3="0.30962"
                        z3="-1.25493"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.90136"
                        y3="-0.45247"
                        z3="0.68333"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.86251"
                        y3="-0.31393"
                        z3="1.01852"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.16533"
                        y3="0.18522"
                        z3="0.85996"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.55851"
                        y3="0.82227"
                        z3="-1.43125"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.29194"
                        y3="-0.02169"
                        z3="0.50804"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.49866"
                        y3="0.77154"
                        z3="-0.39513"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-6.18294"
                        y3="0.12241"
                        z3="1.98562"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.71408"
                        y3="1.10224"
                        z3="-0.27226"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.30436"
                        y3="-0.74334"
                        z3="1.20665"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.06785"
                        y3="1.45586"
                        z3="-0.37031"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.66897"
                        y3="-0.41223"
                        z3="1.10578"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.05582"
                        y3="0.6946"
                        z3="0.30667"/>
                  <atom elementType="C"
                        id="a22"
                        x3="7.43419"
                        y3="0.40201"
                        z3="0.83382"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.38723"
                        y3="1.4824"
                        z3="-1.44991"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.84589"
                        y3="0.28614"
                        z3="-1.89546"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.83744"
                        y3="-0.10105"
                        z3="-3.50734"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.26948"
                        y3="-1.33805"
                        z3="-2.27057"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.70492"
                        y3="-1.05228"
                        z3="1.58472"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.56074"
                        y3="-0.77576"
                        z3="1.96447"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.80994"
                        y3="1.23692"
                        z3="-2.41227"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.50529"
                        y3="1.17553"
                        z3="-0.55889"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.44272"
                        y3="1.13443"
                        z3="2.35143"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-7.12403"
                        y3="-0.35411"
                        z3="1.65265"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.79773"
                        y3="-0.45455"
                        z3="2.84327"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.97303"
                        y3="1.7391"
                        z3="-0.76204"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.00781"
                        y3="-1.59304"
                        z3="1.83334"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.38796"
                        y3="2.32548"
                        z3="-0.95222"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.40994"
                        y3="-1.00498"
                        z3="1.65006"/>
                  <atom elementType="H"
                        id="a38"
                        x3="8.36541"
                        y3="0.91841"
                        z3="0.55969"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.48001"
                        y3="-0.65313"
                        z3="0.50186"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.29313"
                        y3="0.44228"
                        z3="1.9311"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
               </bondArray>
               <formula concise="C 19 H 18 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.20149999999984</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/C19H18O3/c1-13-3-8-18-17(11-13)19(20)15(9-10-22-18)12-14-4-6-16(21-2)7-5-14/h3-8,11-12H,9-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,22,15,17,18,19,20,13,4,7,11,10,12,14,5,21,6,9,8,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:40OO1OCC3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s2s5s6;s1s6;s5;s6;s11;s9;s10;s12s13;s12;s14;s14;s17;s18;s3s19s20;s3;s4;s4;s7;s7;s10;s11;s13;s15;s16;s16;s16;s17;s18;s19;s20;s22;s22;s22;/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-5550.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=000099932-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000099932</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">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">0.000193 0.000053 0.140668 0.027362</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">-1.074573e-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">1614.1157688126</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">256</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">600</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">256</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">78</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">78</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.48364"
                                 y3="0.387778"
                                 z3="-2.427666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.485575"
                                 y3="-1.599561"
                                 z3="1.430448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.372698"
                                 y3="1.133722"
                                 z3="0.135007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.173103"
                                 y3="0.39397"
                                 z3="-1.48049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.209631"
                                 y3="-0.250914"
                                 z3="-0.108242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.854763"
                                 y3="-0.253413"
                                 z3="0.000296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.16106"
                                 y3="-0.251008"
                                 z3="-2.464875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.507552"
                                 y3="-0.779185"
                                 z3="0.450252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.245113"
                                 y3="0.309615"
                                 z3="-1.254934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.90136"
                                 y3="-0.452473"
                                 z3="0.683327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.862508"
                                 y3="-0.313927"
                                 z3="1.01852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.165326"
                                 y3="0.185222"
                                 z3="0.859958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.558511"
                                 y3="0.822267"
                                 z3="-1.431254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.291939"
                                 y3="-0.021688"
                                 z3="0.508035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.49866"
                                 y3="0.771542"
                                 z3="-0.395129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.182935"
                                 y3="0.12241"
                                 z3="1.985617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.714078"
                                 y3="1.102235"
                                 z3="-0.272256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.304361"
                                 y3="-0.743339"
                                 z3="1.206649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.067851"
                                 y3="1.45586"
                                 z3="-0.37031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.66897"
                                 y3="-0.412231"
                                 z3="1.105781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.055821"
                                 y3="0.694598"
                                 z3="0.306666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="7.434195"
                                 y3="0.402006"
                                 z3="0.833823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.387227"
                                 y3="1.482396"
                                 z3="-1.449914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.845891"
                                 y3="0.286137"
                                 z3="-1.895459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.837437"
                                 y3="-0.101052"
                                 z3="-3.50734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.269475"
                                 y3="-1.338054"
                                 z3="-2.270568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.704917"
                                 y3="-1.052284"
                                 z3="1.584716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.560741"
                                 y3="-0.775759"
                                 z3="1.964467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.809944"
                                 y3="1.236917"
                                 z3="-2.412265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.505291"
                                 y3="1.175533"
                                 z3="-0.558889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.442721"
                                 y3="1.134426"
                                 z3="2.351432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.124031"
                                 y3="-0.354109"
                                 z3="1.652653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.797731"
                                 y3="-0.45455"
                                 z3="2.843269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.973033"
                                 y3="1.739098"
                                 z3="-0.762044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.007811"
                                 y3="-1.593038"
                                 z3="1.83334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.387963"
                                 y3="2.325477"
                                 z3="-0.952222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.409942"
                                 y3="-1.004982"
                                 z3="1.650058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="8.365407"
                                 y3="0.918409"
                                 z3="0.559688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.48001"
                                 y3="-0.653134"
                                 z3="0.501861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.293127"
                                 y3="0.442283"
                                 z3="1.931095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 18 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.20149999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H18O3/c1-13-3-8-18-17(11-13)19(20)15(9-10-22-18)12-14-4-6-16(21-2)7-5-14/h3-8,11-12H,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,22,15,17,18,19,20,13,4,7,11,10,12,14,5,21,6,9,8,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:40OO1OCC3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s2s5s6;s1s6;s5;s6;s11;s9;s10;s12s13;s12;s14;s14;s17;s18;s3s19s20;s3;s4;s4;s7;s7;s10;s11;s13;s15;s16;s16;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 4.453167 0.000000 9.249781 8.420300 0.000000 2.497151 3.764347 6.782667 0.000000 3.310404 2.411317 6.730783 1.516666 0.000000 2.538475 2.394186 9.332113 3.130995 2.647359 0.000000 1.469234 4.134906 8.089152 1.536577 2.541444 2.990937 0.000000 3.255298 1.278391 8.115228 2.623892 1.508504 1.514554 2.982783 0.000000 1.400447 3.735265 9.752609 3.081434 3.292908 1.430027 2.474173 2.666883 0.000000 4.673599 2.751628 5.722955 2.559891 1.378952 3.822907 3.768997 2.442114 4.640137 0.000000 3.777547 2.733560 10.374764 4.511971 3.823228 1.433873 4.408608 2.466822 2.436919 4.777655 0.000000 4.247463 4.129343 11.599621 5.517569 5.068189 2.504021 5.222926 3.804898 2.859276 6.102666 1.404146 0.000000 2.342372 4.847425 11.047240 4.406548 4.670635 2.471676 3.709847 3.925948 1.420885 5.992212 2.788682 2.454323 0.000000 5.620690 4.196444 4.257548 3.194282 2.586541 5.176875 4.562234 3.874696 5.820375 1.466292 6.182493 7.468431 7.169503 0.000000 3.656341 5.005968 11.888707 5.448131 5.394585 2.863055 4.913678 4.364443 2.455833 6.604660 2.419430 1.424825 1.400003 7.882788 0.000000 5.764744 5.033745 12.731513 6.943034 6.340661 3.893517 6.720532 5.002942 4.378015 7.225904 2.551480 1.518743 3.847540 8.603924 2.560773 0.000000 5.672082 5.275982 3.681352 3.208938 3.225831 5.737949 4.653551 4.678025 6.091458 2.572198 6.850044 8.012979 7.369682 1.431872 8.220311 9.231191 0.000000 6.927382 4.871005 3.753194 4.539487 3.784120 6.295246 5.801936 4.871132 7.075572 2.476466 7.182186 8.527486 8.440048 1.426128 9.074896 9.558509 2.437568 0.000000 6.949500 6.589299 2.381478 4.510632 4.612874 7.140136 5.885755 6.062497 7.454923 3.844288 8.243275 9.401045 8.714423 2.471538 9.590987 10.602221 1.402628 2.811795 0.000000 8.017798 6.276431 2.497011 5.548372 5.029972 7.606174 6.838481 6.222041 8.290160 3.791434 8.532491 9.855494 9.649194 2.481955 10.345760 10.900633 2.830936 1.407823 2.455596 0.000000 8.025845 7.022529 1.398736 5.534072 5.365736 7.973075 6.872061 6.728337 8.455313 4.326337 9.003358 10.248778 9.770980 2.862282 10.578067 11.377869 2.446442 2.438287 1.419120 1.418911 0.000000 10.440353 9.161033 1.466468 7.951547 7.729286 10.343452 9.229639 9.027579 10.882052 6.590199 11.320873 12.601413 12.211969 5.169957 12.996369 13.668615 4.898289 4.301900 3.727307 2.895412 2.453603 0.000000 2.559128 4.359049 6.951988 1.109709 2.199088 3.347368 2.152592 3.159194 3.095310 3.155137 4.625745 5.463369 4.223237 3.643318 5.267317 6.873330 3.339086 5.063501 4.584100 5.973803 5.773471 8.219327 0.000000 3.373329 4.478085 5.948680 1.105521 2.143990 4.192832 2.154208 3.489408 4.140910 2.683050 5.569593 6.613413 5.450732 2.821807 6.537579 8.030813 2.605941 4.089862 3.751714 4.910305 4.768617 7.132191 1.774859 0.000000 2.028456 5.200708 8.171744 2.189636 3.459836 4.049238 1.101795 4.070805 3.322482 4.550670 5.447915 6.155150 4.359936 5.091417 5.672237 7.667911 4.952467 6.307830 6.027170 7.190149 7.064714 9.355141 2.634957 2.362556 0.000000 2.115980 3.716531 8.384466 2.196853 2.642120 2.974291 1.109585 2.787809 2.765768 3.771243 4.311700 5.224770 4.023580 4.705010 5.084651 6.662594 5.081039 5.776218 6.316960 6.893621 7.126232 9.403134 3.067046 2.693228 1.801787 0.000000 5.323522 2.263088 6.245320 3.501151 2.084394 3.977424 4.530243 2.501322 5.051843 1.100393 4.661236 6.042884 6.349306 2.177156 6.762433 6.998795 3.482388 2.644899 4.628416 4.043855 4.859565 6.925459 4.101995 3.731335 5.404880 4.340864 0.000000 4.669561 2.295679 10.279409 4.971125 3.975113 2.151562 5.064870 2.551165 3.412067 4.653620 1.095065 2.172123 3.883317 6.078131 3.423063 2.771833 6.921210 6.906878 8.284125 8.282369 8.896932 11.115489 5.179619 5.953575 6.149170 4.847845 4.291447 0.000000 2.476482 5.819234 11.469556 4.804067 5.355842 3.444455 3.940944 4.812948 2.155922 6.712356 3.882401 3.455402 1.094320 7.781323 2.181683 4.740105 7.823598 9.102741 9.112231 10.244323 10.247927 12.694609 4.532858 5.758432 4.332455 4.380123 7.185401 4.976661 0.000000 4.504061 6.070927 12.896738 6.446456 6.470948 3.959915 5.850522 5.460465 3.444278 7.684529 3.419212 2.188458 2.162353 8.942199 1.096965 2.772633 9.224115 10.150294 10.578539 11.408603 11.603439 14.030227 6.190218 7.524448 6.515182 6.054893 7.845082 4.341111 2.512563 0.000000 6.250727 5.735520 13.005672 7.385121 6.842556 4.508590 7.280947 5.624259 4.889876 7.696515 3.245286 2.181105 4.237500 9.001611 2.926864 1.107017 9.525321 9.992104 10.862013 11.287758 11.687215 13.978855 7.158235 8.478180 8.201879 7.364680 7.513873 3.479132 5.036792 2.911284 0.000000 6.223554 5.778643 13.663037 7.661045 7.135848 4.578982 7.247185 5.759453 4.892913 8.084316 3.322841 2.180772 4.180459 9.491109 2.846460 1.106163 10.129887 10.445180 11.516362 11.805817 12.298791 14.600827 7.640890 8.747495 8.137004 7.115872 7.860311 3.601674 4.940640 2.759268 1.779947 0.000000 6.282951 4.679936 12.568876 7.145021 6.322954 4.096830 7.050996 4.923165 4.888259 7.038691 2.663564 2.177789 4.630062 8.431100 3.475625 1.103101 9.196791 9.252567 10.550188 10.610018 11.205110 13.411019 7.173335 8.194014 8.065960 6.887453 6.650239 2.424787 5.608692 3.838293 1.784029 1.785140 0.000000 4.945937 5.283525 4.530809 2.632762 3.025166 5.278151 4.084445 4.463842 5.432809 2.835589 6.437302 7.483421 6.629441 2.194349 7.543009 8.756891 1.092993 3.436667 2.149870 3.922380 3.425887 5.844561 2.471819 2.160133 4.338380 4.717877 3.860986 6.661908 6.998871 8.499462 8.993569 9.642036 8.842802 0.000000 7.227436 4.511417 4.652098 5.004786 3.990360 6.286845 6.136382 4.792055 7.228872 2.657170 7.035719 8.420799 8.587229 2.176706 9.105897 9.350709 3.432828 1.096664 3.908393 2.164046 3.429046 4.957026 5.635986 4.702036 6.747949 5.933149 2.378560 6.620500 9.335475 10.192490 9.849875 10.208909 8.936089 4.348553 0.000000 7.290442 7.455299 2.557640 4.981276 5.337412 7.746938 6.302226 6.809035 7.900581 4.748518 8.883724 9.956406 9.084520 3.469128 10.023491 11.190545 2.181872 3.905451 1.094224 3.436479 2.165779 4.021098 4.874518 4.194625 6.302498 6.867758 5.604476 9.017019 9.376470 10.960842 11.385800 12.103370 11.219744 2.492367 5.001893 0.000000 8.993122 6.924587 2.792192 6.551930 5.936315 8.461201 7.789687 7.024403 9.223726 4.644044 9.319588 10.671323 10.592610 3.463095 11.239948 11.652399 3.924709 2.167612 3.455262 1.093906 2.195148 2.596816 7.028801 5.921844 8.151416 7.752216 4.705716 8.979117 11.223843 12.312874 12.064602 12.550861 11.284443 5.016030 2.479846 4.348363 0.000000 11.265331 10.204913 2.048805 8.794516 8.680134 11.295056 10.063254 10.018439 11.767228 7.589901 12.298418 13.553909 13.076725 6.146012 13.897683 14.639711 5.715194 5.366018 4.429756 3.966417 3.326781 1.099535 8.998066 7.935404 10.112980 10.292372 7.976053 12.127515 13.510138 14.914925 14.917696 15.580005 14.411601 6.578978 6.052552 4.481715 3.690950 0.000000 10.437430 9.063096 2.133911 7.974728 7.724285 10.354655 9.145016 8.988594 10.910613 6.584211 11.359345 12.678154 12.281683 5.226360 13.087405 13.765140 5.137576 4.235671 4.105042 2.885256 2.780499 1.107076 8.382323 7.116243 9.249779 9.203747 6.872684 11.137883 12.771350 14.144181 14.158345 14.652363 13.484066 6.135717 4.759918 4.532906 2.393185 1.804721 0.000000 10.704529 9.026925 2.133356 8.208888 7.805818 10.353340 9.553977 9.007599 11.010126 6.573599 11.218415 12.507057 12.325222 5.220369 13.005750 13.479968 5.124254 4.223834 4.089769 2.880545 2.776323 1.107036 8.455820 7.498917 9.796829 9.702666 6.764482 10.922051 12.883344 14.040442 13.759697 14.441822 13.153210 6.102305 4.745105 4.505543 2.391640 1.804782 1.810407 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H18O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.566617"
                                 y3="2.319746"
                                 z3="0.450661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.465728"
                                 y3="-1.947424"
                                 z3="1.090973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.413569"
                                 y3="0.423233"
                                 z3="-0.697359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.217712"
                                 y3="1.499679"
                                 z3="0.236428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.21504"
                                 y3="-0.0094"
                                 z3="0.387913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.851492"
                                 y3="-0.193343"
                                 z3="0.233662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.268663"
                                 y3="2.182641"
                                 z3="1.125322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.503809"
                                 y3="-0.751241"
                                 z3="0.641549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.277943"
                                 y3="1.165163"
                                 z3="0.101083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.922458"
                                 y3="-0.788592"
                                 z3="0.366307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.814933"
                                 y3="-1.203952"
                                 z3="-0.092595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.106353"
                                 y3="-0.928197"
                                 z3="-0.569901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.580264"
                                 y3="1.461825"
                                 z3="-0.383548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.317391"
                                 y3="-0.437532"
                                 z3="0.081822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.475102"
                                 y3="0.439667"
                                 z3="-0.721878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.074994"
                                 y3="-2.04113"
                                 z3="-0.930034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.741523"
                                 y3="0.684825"
                                 z3="-0.699641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.335286"
                                 y3="-1.305208"
                                 z3="0.576664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.100566"
                                 y3="0.936285"
                                 z3="-0.938675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.704285"
                                 y3="-1.058258"
                                 z3="0.360277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.091793"
                                 y3="0.075074"
                                 z3="-0.40045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-7.480143"
                                 y3="-0.446482"
                                 z3="-0.19086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.394394"
                                 y3="1.826537"
                                 z3="-0.809231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.777954"
                                 y3="1.886036"
                                 z3="0.522004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.986439"
                                 y3="3.224961"
                                 z3="1.344114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.4041"
                                 y3="1.634434"
                                 z3="2.080469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.746232"
                                 y3="-1.84377"
                                 z3="0.624009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.487206"
                                 y3="-2.239986"
                                 z3="0.043034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.860826"
                                 y3="2.516743"
                                 z3="-0.4608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.474137"
                                 y3="0.697702"
                                 z3="-1.094273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.28504"
                                 y3="-2.05706"
                                 z3="-2.016824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.044974"
                                 y3="-1.914643"
                                 z3="-0.413569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.671622"
                                 y3="-3.029711"
                                 z3="-0.652849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.000991"
                                 y3="1.335755"
                                 z3="-1.171379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.038812"
                                 y3="-2.1877"
                                 z3="1.156304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.42319"
                                 y3="1.783921"
                                 z3="-1.550847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.44859"
                                 y3="-1.745866"
                                 z3="0.772388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-8.41487"
                                 y3="0.012196"
                                 z3="-0.544242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.476612"
                                 y3="-0.483348"
                                 z3="0.915596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.388861"
                                 y3="-1.471574"
                                 z3="-0.598763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 18 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.20149999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H18O3/c1-13-3-8-18-17(11-13)19(20)15(9-10-22-18)12-14-4-6-16(21-2)7-5-14/h3-8,11-12H,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,22,15,17,18,19,20,13,4,7,11,10,12,14,5,21,6,9,8,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:40OO1OCC3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s2s5s6;s1s6;s5;s6;s11;s9;s10;s12s13;s12;s14;s14;s17;s18;s3s19s20;s3;s4;s4;s7;s7;s10;s11;s13;s15;s16;s16;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8206000 0.1024041 0.0952521</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= 14196 NPrTT= 72906 LenC2= 11484 LenP2D= 36303.</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= 256 RedAO= T EigKep= 5.60D-04 NBF= 256</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256</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= 240 240 240 240 240 MxSgAt= 40 MxSgA2= 40.</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">-958.882607701073</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.988723945345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.106116244272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.041002497859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052278552514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.394532235364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.646470262495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.157644622844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.763112387481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.204894716617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047250093773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.213296306808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008401590191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.213708987771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000412680963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.213866542108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000157554337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.213874673587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008131479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.213903137803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028464216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.213902289148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000848655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.213903541073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001251924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.213903543385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.213903620387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000077002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.213903622918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.213903623034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.213903623051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-959.213903623</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.544447702784e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.463278055737e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.935503613023e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=549795758.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      218734 IEndB=      218734 NGot=   939524096 MDV=   398215507</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   398215507 LenY=   398149530</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  32896 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 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=1111111111111111111111111111111111111111</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= 939523436 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=549589003.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 1.36D+03 2.15D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 2.90D+02 2.81D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 1.18D+00 7.93D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 6.36D-04 2.20D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 8.88D-08 1.82D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 6.90D-12 1.58D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 2.13D-15 2.97D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 583 with 123 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 260.04 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">453.313 1.667 201.030 -10.930 -15.315 125.769</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">766.817 7.355 449.328 -12.555 -68.366 227.360</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">PT3490.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-27T19:00:58.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="78">-18.80564 -18.79387 -18.73494 -9.97995 -9.97780 -9.97019 -9.96084 -9.95936 -9.92363 -9.91903 -9.91836 -9.91832 -9.91767 -9.91754 -9.91393 -9.91285 -9.91145 -9.90945 -9.90726 -9.90273 -9.89866 -9.88775 -0.98129 -0.97300 -0.93054 -0.79058 -0.77836 -0.74922 -0.71294 -0.70210 -0.69128 -0.68235 -0.66909 -0.64466 -0.61672 -0.59120 -0.57904 -0.56332 -0.54761 -0.53375 -0.51795 -0.49102 -0.48103 -0.46238 -0.44883 -0.44212 -0.43040 -0.42346 -0.41476 -0.40881 -0.40073 -0.39526 -0.38655 -0.38244 -0.37692 -0.37645 -0.36896 -0.36432 -0.35957 -0.35051 -0.34860 -0.34098 -0.33562 -0.32261 -0.31707 -0.31608 -0.30816 -0.30068 -0.29455 -0.28945 -0.27892 -0.26764 -0.24158 -0.23865 -0.22439 -0.19436 -0.19191 -0.18962</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="178">-0.10047 -0.04958 -0.04887 -0.02644 -0.00896 0.02938 0.03357 0.05127 0.07980 0.08204 0.08786 0.09516 0.09842 0.10502 0.10719 0.11155 0.12627 0.12987 0.14101 0.14277 0.15391 0.15574 0.15724 0.15934 0.16154 0.16421 0.17210 0.17225 0.18323 0.18557 0.18723 0.19127 0.19587 0.20535 0.21367 0.22128 0.22189 0.22324 0.23161 0.24712 0.25029 0.26303 0.26673 0.26988 0.27229 0.27725 0.28555 0.28616 0.29057 0.29322 0.29962 0.30361 0.30869 0.31839 0.32545 0.32890 0.33458 0.34100 0.34559 0.35025 0.35555 0.35928 0.36662 0.37466 0.37814 0.38081 0.38557 0.38697 0.39522 0.39772 0.40390 0.40850 0.41479 0.41908 0.42247 0.42641 0.43400 0.43954 0.44466 0.45636 0.46284 0.47125 0.48442 0.49093 0.50418 0.50749 0.51498 0.52760 0.53215 0.54904 0.55606 0.56153 0.58275 0.58754 0.61198 0.61712 0.62533 0.63165 0.63959 0.65809 0.66323 0.68204 0.69383 0.72133 0.73835 0.74919 0.77100 0.77729 0.78211 0.80681 0.81650 0.84770 0.85379 0.87070 0.88089 0.89198 0.89575 0.91850 0.92728 0.94587 0.96265 0.96584 0.97733 0.98764 0.99583 1.02177 1.03013 1.03588 1.03917 1.03998 1.06004 1.07368 1.07635 1.08764 1.09594 1.11724 1.12204 1.13606 1.14228 1.14496 1.15921 1.18597 1.21295 1.23475 1.26423 1.29109 1.29900 1.32399 1.35254 1.38371 1.39936 1.45507 1.48481 1.69722 1.77347 1.80885 22.27216 22.38201 22.48659 22.50181 22.51817 22.55152 22.56002 22.56413 22.58470 22.61374 22.63621 22.64689 22.67053 22.70337 22.71030 22.71287 22.77085 22.77886 22.79393 41.54446 41.55866 41.57694</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="40">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">-0.243692 -0.250065 -0.259814 -0.552811 0.314903 0.133622 -0.363735 -0.024475 0.197544 -0.395749 -0.545861 0.446583 -0.369344 0.413569 -0.341520 -0.812232 -0.330284 -0.391702 -0.379928 -0.373998 0.321412 -0.536437 0.238977 0.244531 0.226667 0.219247 0.272441 0.281207 0.251239 0.234745 0.228557 0.225567 0.232996 0.252948 0.239723 0.253147 0.243985 0.248696 0.224445 0.224893</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O 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="22">-0.243692 -0.250065 -0.259814 -0.069303 0.314903 0.133622 0.082180 -0.024475 0.197544 -0.123307 -0.264655 0.446583 -0.118105 0.413569 -0.106774 -0.125111 -0.077336 -0.151978 -0.126781 -0.130012 0.321412 0.161597</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">-1.37722357e+00 3.35067760e-01 -1.79605786e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.53313302e+02 1.66748708e+00 2.01029662e+02 -1.09300102e+01 -1.53148860e+01 1.25768549e+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">-6.5303 -2.5146 -0.0010 -0.0006 0.0004 6.8318 19.3547 29.8642 47.3872</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="114">19.2270 29.7970 47.3730 60.3564 70.6802 97.3938 111.6408 131.7157 152.5179 163.9086 180.3165 197.4211 227.6945 233.3110 256.5700 290.0096 313.8541 334.8882 374.8318 377.1009 411.4738 422.3701 434.7285 439.8621 458.3917 476.3743 520.2577 528.9904 538.3150 570.1811 597.5533 622.2401 644.0754 678.2218 702.6969 712.6149 729.6250 747.5609 764.1894 808.3357 816.4652 830.7393 838.0024 858.4836 902.4361 920.3351 933.2036 941.9720 961.8810 965.8588 970.6418 983.7903 985.1194 1000.4548 1011.9295 1027.3039 1050.1913 1075.4409 1112.0808 1112.5536 1119.0633 1141.9939 1157.8460 1179.3805 1187.1300 1197.3749 1208.5520 1229.2908 1236.0723 1244.4378 1273.8371 1287.7315 1307.9871 1329.3366 1353.8379 1362.9603 1383.5571 1391.2668 1396.4619 1399.1667 1428.6580 1436.0449 1443.6438 1465.7339 1467.5852 1471.7185 1472.4377 1475.4637 1483.4986 1490.6750 1502.0835 1563.9913 1565.8055 1615.3888 1619.3787 1628.3757 2964.2677 2968.1796 2974.3872 2979.6639 3036.4487 3050.8842 3054.3303 3086.8942 3089.5374 3091.5703 3125.1072 3129.0035 3130.7433 3148.8913 3155.5795 3164.3198 3164.7913 3178.1748</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">4.5207 4.2170 4.6421 4.0503 1.0856 3.8522 4.1734 3.4205 5.0641 4.0895 4.2755 2.7902 2.7751 1.6574 2.8647 3.6976 4.0377 4.1819 4.8150 4.2618 3.9076 3.1951 4.1242 4.1798 5.4957 3.3494 3.6311 2.6001 3.6679 3.0177 5.3694 6.3305 6.2445 4.7266 5.1148 4.1123 3.9449 4.8152 4.6979 4.2482 1.3459 1.4105 1.6496 4.9701 3.0357 1.4108 1.5996 1.8815 1.4751 1.3726 1.3489 1.8618 6.0554 2.6271 2.5633 2.2398 1.5357 3.1469 1.2623 2.0582 1.5543 1.5381 1.3290 1.4032 1.3520 1.6149 2.6233 2.4195 1.9793 2.7932 1.3834 1.7667 1.3452 1.4573 2.7568 1.9706 2.7107 4.0437 1.9644 1.2971 3.5032 1.1736 1.1020 1.3396 1.0502 1.0522 1.0859 1.1502 1.9596 4.8987 2.9879 6.7953 6.4863 6.9230 6.7590 6.7948 1.0328 1.0657 1.0378 1.0650 1.0967 1.0974 1.1041 1.0985 1.0872 1.0980 1.0893 1.0964 1.0925 1.0910 1.0878 1.0953 1.0944 1.0964</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="114">0.0010 0.0022 0.0061 0.0087 0.0032 0.0215 0.0306 0.0350 0.0694 0.0647 0.0819 0.0641 0.0848 0.0532 0.1111 0.1832 0.2343 0.2763 0.3986 0.3571 0.3898 0.3358 0.4592 0.4765 0.6804 0.4478 0.5791 0.4287 0.6262 0.5780 1.1296 1.4441 1.5262 1.2810 1.4881 1.2304 1.2373 1.5855 1.6164 1.6355 0.5286 0.5735 0.6825 2.1581 1.4566 0.7041 0.8207 0.9836 0.8041 0.7544 0.7488 1.0617 3.4623 1.5492 1.5465 1.3927 0.9979 2.1444 0.9198 1.5010 1.1468 1.1819 1.0498 1.1499 1.1226 1.3641 2.2575 2.1542 1.7818 2.5486 1.3226 1.7261 1.3559 1.5172 2.9771 2.1568 3.0572 4.6116 2.2570 1.4961 4.2128 1.4260 1.3531 1.6957 1.3327 1.3428 1.3871 1.4752 2.5409 6.4135 3.9719 9.7932 9.3696 10.6439 10.4431 10.6154 5.3468 5.5317 5.4094 5.5709 5.9573 6.0181 6.0689 6.1670 6.1142 6.1829 6.2682 6.3243 6.3088 6.3735 6.3819 6.4615 6.4583 6.5251</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="114">1.3262 0.5421 0.1639 0.9073 0.1717 10.4060 2.4888 3.7428 1.2945 1.0382 0.5140 1.0933 2.2130 0.2105 3.6437 2.0634 4.4032 2.8607 1.1114 1.1875 22.3553 0.8549 0.2737 8.7119 3.5687 14.5750 41.4244 29.4082 7.1924 15.6995 1.9826 6.0771 6.8398 7.2116 3.9009 1.0919 9.2493 5.9661 5.7859 21.0470 9.1705 50.1966 63.3246 14.5294 4.1623 1.7740 5.9887 8.8489 10.7906 1.2213 3.1227 141.1951 21.0205 12.2259 18.4238 9.5830 12.0183 1.8377 0.3256 41.9181 60.9438 6.5740 16.4094 401.2244 0.2369 72.2287 63.0233 8.0258 165.6519 184.3882 74.8448 126.1484 30.3063 5.6487 12.3498 18.3526 47.2514 21.0196 10.9308 7.7931 28.7835 25.1141 7.2409 32.8003 15.5086 18.7401 78.5114 4.0668 55.4184 332.5115 62.2915 37.6145 38.0492 348.0943 7.1092 1.4116 93.9292 11.3123 52.3200 38.7333 13.8092 23.5092 44.8210 15.0399 1.1446 26.4951 19.4917 31.6600 1.1175 6.7148 6.3168 15.8080 18.8967 6.0504</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="40">8 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</array>
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                        x3="-4.809944"
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                        z3="-2.412265"/>
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                        x3="7.293127"
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                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
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                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.20149999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H18O3/c1-13-3-8-18-17(11-13)19(20)15(9-10-22-18)12-14-4-6-16(21-2)7-5-14/h3-8,11-12H,9-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,22,15,17,18,19,20,13,4,7,11,10,12,14,5,21,6,9,8,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:40OO1OCC3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s2s5s6;s1s6;s5;s6;s11;s9;s10;s12s13;s12;s14;s14;s17;s18;s3s19s20;s3;s4;s4;s7;s7;s10;s11;s13;s15;s16;s16;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
