<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000051860</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-May-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="-3.0624"
                        y3="0.4811"
                        z3="0.7810"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.7033"
                        y3="0.6712"
                        z3="-0.3353"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.9343"
                        y3="-0.2164"
                        z3="-1.1444"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.1828"
                        y3="-0.0652"
                        z3="1.7218"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.3428"
                        y3="-0.8765"
                        z3="0.3264"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.0709"
                        y3="-0.8155"
                        z3="0.3480"/>
                  <atom elementType="C" id="a7" x3="1.0847" y3="0.2552" z3="0.7022"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.7012"
                        y3="0.3752"
                        z3="0.7446"/>
                  <atom elementType="C" id="a9" x3="0.4418" y3="1.4300" z3="1.0938"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.9484"
                        y3="1.4900"
                        z3="1.1150"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.6537"
                        y3="1.4793"
                        z3="-0.0458"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.9729"
                        y3="-2.0673"
                        z3="-0.0702"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.8130"
                        y3="-1.9470"
                        z3="-0.0281"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.0503"
                        y3="1.0240"
                        z3="-0.4489"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.5447"
                        y3="0.2684"
                        z3="0.7066"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.2198"
                        y3="-3.1820"
                        z3="-0.4401"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.1704"
                        y3="-3.1220"
                        z3="-0.4193"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.3047"
                        y3="0.6957"
                        z3="-0.5524"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.7249"
                        y3="2.0379"
                        z3="-1.3606"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.4244"
                        y3="1.0661"
                        z3="-1.4971"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.9075"
                        y3="1.0179"
                        z3="-1.1972"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.0151"
                        y3="2.3059"
                        z3="1.3875"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.4315"
                        y3="2.4100"
                        z3="1.4327"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.0410"
                        y3="1.6334"
                        z3="-0.9443"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.7088"
                        y3="2.4207"
                        z3="0.5124"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.0561"
                        y3="-2.1578"
                        z3="-0.0989"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.9003"
                        y3="-1.9357"
                        z3="-0.0203"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.6620"
                        y3="0.8375"
                        z3="0.4398"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.7191"
                        y3="-4.0974"
                        z3="-0.7442"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.7559"
                        y3="-3.9904"
                        z3="-0.7069"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.9904"
                        y3="1.7129"
                        z3="-0.8108"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.0445"
                        y3="0.0049"
                        z3="-1.3616"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.7112"
                        y3="1.6747"
                        z3="-1.6687"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.8490"
                        y3="3.0020"
                        z3="-0.8583"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.1468"
                        y3="2.1919"
                        z3="-2.2785"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.3839"
                        y3="-0.0690"
                        z3="-1.9325"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.1925"
                        y3="0.3865"
                        z3="-2.3248"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.1377"
                        y3="2.0847"
                        z3="-1.7816"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.4932"
                        y3="1.3163"
                        z3="-2.0713"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.1539"
                        y3="1.6829"
                        z3="-0.3628"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.2078"
                        y3="0.0081"
                        z3="-0.8985"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
               </bondArray>
               <formula concise="C 17 H 20 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">268.17949999999985</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/C17H20O4/c1-3-20-11-16(19)14-8-9-17(21-10-12(2)18)15-7-5-4-6-13(14)15/h4-9,12,18H,3,10-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,16,17,12,13,9,10,11,18,14,5,7,6,15,8,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:41OOOO1C3C3C3C3C3C3CC3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s7;s8s9;s1;s5;s6;s3s11;s4s7;s12;s13s16;s2s15;s14;s2;s20;s9;s10;s11;s11;s12;s13;s14;s16;s17;s18;s18;s19;s19;s19;s3;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20003.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=000051860.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">000051860</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 2 3 3 4 5 5 5 6 6 7 7 8 9 9 10 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">8 11 18 20 14 36 15 6 7 12 8 13 9 15 10 10 22 23 14 24 25 16 26 17 27 19 28 18 17 29 30 31 32 33 34 35 21 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.3658 1.4247 1.4156 1.4233 1.4268 0.9725 1.2446 1.4152 1.4044 1.4044 1.4044 1.4044 1.3953 1.4601 1.3952 1.3917 1.0873 1.0866 1.5232 1.0984 1.0958 1.3952 1.0874 1.3952 1.0874 1.5213 1.0949 1.5314 1.3916 1.0862 1.0861 1.0956 1.0953 1.0953 1.0942 1.0957 1.5139 1.0958 1.0958 1.0937 1.0951 1.095</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="72">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">8 18 14 6 6 7 5 5 8 5 5 9 1 1 6 7 7 10 8 8 9 1 1 1 14 14 24 5 5 16 6 6 17 3 3 3 11 11 19 4 4 7 12 12 17 13 13 16 2 2 2 15 15 31 14 14 14 33 33 34 2 2 2 21 21 37 20 20 20 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">11 20 36 7 12 12 8 13 13 9 15 15 6 10 10 10 22 22 9 23 23 14 24 25 24 25 25 16 26 26 17 27 27 11 19 28 19 28 28 7 18 18 17 29 29 16 30 30 15 31 32 31 32 32 33 34 35 34 35 35 21 37 38 37 38 38 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">116.9049 111.7517 108.0152 119.2677 119.2783 121.4539 119.2874 119.2767 121.4359 120.6754 122.4341 116.8905 121.3697 117.9503 120.68 120.0569 120.7409 119.202 120.0327 120.9461 119.0181 108.9469 109.9694 109.0968 109.6882 110.2108 108.9176 120.673 121.6665 117.6603 120.6785 121.2022 118.119 108.3189 108.8645 107.0376 111.4665 110.3869 110.6235 120.8436 119.4014 119.755 120.0538 119.9636 119.9826 120.0396 119.9547 120.0057 111.0639 109.6145 109.7003 108.0951 108.2699 110.0704 110.2976 111.2495 111.2093 108.6139 106.6234 108.6987 109.0144 109.7115 109.7124 109.7074 109.7159 108.9679 110.9546 110.6124 110.6133 108.8321 108.8294 106.8849</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">11 11 8 8 8 20 20 20 18 18 18 36 36 36 7 7 12 12 6 6 12 12 6 6 7 7 5 5 13 13 5 5 8 8 5 5 15 15 5 5 9 9 1 1 6 6 7 7 22 22 1 1 1 24 24 24 25 25 25 5 5 26 26 6 6 27 27 3 3 3 11 11 11 28 28 28 4 4 4 7 7 7 12 12 29 29 2 2 2 37 37 37 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 1 1 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">8 8 11 11 11 18 18 18 20 20 20 14 14 14 6 6 6 6 7 7 7 7 12 12 12 12 8 8 8 8 13 13 13 13 9 9 9 9 15 15 15 15 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 17 17 17 17 21 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">6 10 14 24 25 15 31 32 21 37 38 11 19 28 8 13 8 13 9 15 9 15 16 26 16 26 1 10 1 10 17 27 17 27 10 22 10 22 4 18 4 18 9 23 9 23 8 23 8 23 3 19 28 3 19 28 3 19 28 17 29 17 29 16 30 16 30 33 34 35 33 34 35 33 34 35 2 31 32 2 31 32 13 30 13 30 39 40 41 39 40 41 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">-120.0147 59.9959 150.8495 30.6027 -88.7931 179.9981 -60.6223 60.3461 179.9971 -59.8476 59.831 -60.324 61.0418 -179.3535 0.0043 179.9837 179.9985 -0.022 0.0082 179.9401 -179.9859 -0.0541 -0.0048 -179.8588 179.9893 0.1353 179.9961 -0.0148 0.0171 -179.9938 0.0293 179.8219 -179.9917 -0.1991 -0.0103 179.8347 -179.9458 -0.1008 -89.8524 90.0657 90.0819 -90.0001 -179.9976 0.6468 0.0129 -179.3427 -0.0002 179.3677 -179.8476 -0.4797 -59.0313 -178.7784 57.8606 61.3888 -58.3583 178.2807 -178.6998 61.5531 -61.808 0.025 -179.9542 179.8847 -0.0946 -0.0094 179.9399 -179.8083 0.141 58.4527 179.0484 -59.6278 177.8766 -61.5277 59.7961 -58.8971 61.6986 -176.9776 -1.4723 -121.7568 119.0294 178.6084 58.324 -60.8898 -0.0179 -179.9671 179.9613 0.0121 179.9947 -59.119 59.1113 59.8368 -179.2769 -61.0466 -59.8413 61.045 179.2753</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">219</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">246</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">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 13861 NPrTT= 70626 LenC2= 11522 LenP2D= 36145.</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= 250 RedAO= T EigKep= 2.68D-04 NBF= 250</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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 219</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="117">0.00098 0.00405 0.00436 0.00450 0.00495 0.00583 0.00874 0.01327 0.01370 0.01851 0.01942 0.02005 0.02014 0.02021 0.02072 0.02096 0.02110 0.02136 0.02153 0.02165 0.02176 0.02185 0.02246 0.02313 0.02413 0.03485 0.04290 0.04891 0.05480 0.05516 0.05547 0.05745 0.05767 0.05809 0.05849 0.05888 0.06125 0.07380 0.07442 0.11104 0.11199 0.11293 0.13310 0.13556 0.13996 0.15426 0.15953 0.15973 0.15994 0.15999 0.16000 0.16011 0.16017 0.16025 0.16062 0.16098 0.16152 0.16581 0.17054 0.20493 0.21707 0.21948 0.22119 0.22350 0.22541 0.22729 0.22958 0.24302 0.24637 0.25066 0.25133 0.25733 0.26881 0.29332 0.30246 0.30431 0.30993 0.33476 0.33815 0.33926 0.34144 0.34155 0.34166 0.34214 0.34221 0.34234 0.34241 0.34305 0.34351 0.34408 0.34677 0.34963 0.35130 0.35201 0.35263 0.35393 0.35629 0.37737 0.39297 0.40172 0.41581 0.41722 0.42403 0.42666 0.43260 0.43980 0.44480 0.45607 0.45838 0.46126 0.46704 0.47843 0.49558 0.52886 0.53046 0.59709 0.85376</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.75021335D-08.</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">0.00149556 0.00000234 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000061 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="209">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 A72 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="209">2.63343 2.77574 2.73703 2.78046 2.78052 1.87519 2.38720 2.74235 2.76136 2.71460 2.72863 2.70473 2.66375 2.83385 2.64871 2.67862 2.06725 2.06567 2.90224 2.10014 2.09701 2.64401 2.06121 2.63833 2.06576 2.91202 2.08527 2.92895 2.69458 2.07085 2.06996 2.10784 2.10731 2.08377 2.08919 2.09387 2.88696 2.10540 2.10536 2.08888 2.08493 2.08494 2.06873 1.95212 1.90444 2.08013 2.04689 2.15616 2.08656 2.10310 2.09352 2.06081 2.15027 2.07210 2.00986 2.16726 2.10606 2.15014 2.09393 2.03911 2.08259 2.12064 2.07994 1.87766 1.91782 1.91223 1.93462 1.92192 1.89954 2.11439 2.06202 2.10678 2.10262 2.06607 2.11448 1.95562 1.94602 1.80081 1.93760 1.89227 1.92628 2.16152 2.07704 2.04463 2.11155 2.08281 2.08883 2.08781 2.09827 2.09711 1.90349 1.93267 1.93306 1.90758 1.90923 1.87749 1.90761 1.94759 1.94583 1.88931 1.88668 1.88497 1.86913 1.91887 1.91814 1.93734 1.93764 1.88306 1.93035 1.92511 1.92524 1.89778 1.89784 1.88659 -3.11214 0.03407 3.12370 1.01592 -1.07025 -3.13448 -1.03473 1.04665 -3.13957 -1.03306 1.03716 -1.13015 1.05373 3.12111 -0.00963 3.12993 3.13557 -0.00806 0.00029 -3.14101 3.13803 -0.00327 0.00386 -3.13767 -3.13395 0.00771 -3.12390 0.01326 0.01972 -3.12631 0.00621 -3.12920 -3.13743 0.01035 0.00598 -3.14024 -3.13588 0.00108 -0.02035 3.12180 3.12153 -0.01950 3.12952 -0.00594 -0.00722 3.14050 -0.00260 3.13301 -3.13970 -0.00409 -1.13076 2.96390 0.84518 0.96641 -1.22211 2.94235 3.06937 0.88085 -1.23788 0.00230 3.14092 -3.13936 -0.00074 0.00010 -3.13935 3.13533 -0.00412 0.88676 2.97583 -1.19795 3.08065 -1.11346 0.99594 -1.10388 0.98519 3.09460 0.01696 -2.09816 2.13358 -3.12517 1.04290 -1.00854 -0.00439 3.13506 3.14018 -0.00355 -3.13993 -1.03985 1.04302 1.04852 -3.13459 -1.05171 -1.04592 1.05416 3.13703</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000030 0.000006 0.009608 0.001495</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.702081e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 2 3 3 4 5 5 5 6 6 7 7 8 9 9 10 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">8 11 18 20 14 36 15 6 7 12 8 13 9 15 10 10 22 23 14 24 25 16 26 17 27 19 28 18 17 29 30 31 32 33 34 35 21 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.3936 1.4689 1.4484 1.4714 1.4714 0.9923 1.2633 1.4512 1.4612 1.4365 1.4439 1.4313 1.4096 1.4996 1.4016 1.4175 1.0939 1.0931 1.5358 1.1113 1.1097 1.3991 1.0907 1.3961 1.0932 1.541 1.1035 1.5499 1.4259 1.0958 1.0954 1.1154 1.1151 1.1027 1.1055 1.108 1.5277 1.1141 1.1141 1.1054 1.1033 1.1033</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="72">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">8 18 14 6 6 7 5 5 8 5 5 9 1 1 6 7 7 10 8 8 9 1 1 1 14 14 24 5 5 16 6 6 17 3 3 3 11 11 19 4 4 7 12 12 17 13 13 16 2 2 2 15 15 31 14 14 14 33 33 34 2 2 2 21 21 37 20 20 20 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">11 20 36 7 12 12 8 13 13 9 15 15 6 10 10 10 22 22 9 23 23 14 24 25 24 25 25 16 26 26 17 27 27 11 19 28 19 28 28 7 18 18 17 29 29 16 30 30 15 31 32 31 32 32 33 34 35 34 35 35 21 37 38 37 38 38 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">118.5297 111.8483 109.1162 119.1829 117.2779 123.5388 119.5513 120.4985 119.9501 118.0758 123.2015 118.7228 115.1562 124.1747 120.6685 123.1938 119.9735 116.8322 119.3235 121.5036 119.172 107.582 109.8828 109.5628 110.8454 110.1182 108.8356 121.1455 118.1448 120.7097 120.4711 118.3772 121.1506 112.049 111.4988 103.1791 111.0161 108.4191 110.3677 123.8459 119.0055 117.1487 120.9828 119.336 119.681 119.6224 120.2219 120.1555 109.0621 110.7339 110.7564 109.2962 109.391 107.5721 109.298 111.5888 111.488 108.2494 108.0989 108.0006 107.0934 109.9429 109.9011 111.0014 111.0188 107.8913 110.601 110.3009 110.3081 108.7349 108.7384 108.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">11 11 8 8 8 20 20 20 18 18 18 36 36 36 7 7 12 12 6 6 12 12 6 6 7 7 5 5 13 13 5 5 8 8 5 5 15 15 5 5 9 9 1 1 6 6 7 7 22 22 1 1 1 24 24 24 25 25 25 5 5 26 26 6 6 27 27 3 3 3 11 11 11 28 28 28 4 4 4 7 7 7 12 12 29 29 2 2 2 37 37 37 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 1 1 1 1 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">8 8 11 11 11 18 18 18 20 20 20 14 14 14 6 6 6 6 7 7 7 7 12 12 12 12 8 8 8 8 13 13 13 13 9 9 9 9 15 15 15 15 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 17 17 17 17 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="94">6 10 14 24 25 15 31 32 21 37 38 11 19 28 8 13 8 13 9 15 9 15 16 26 16 26 1 10 1 10 17 27 17 27 10 22 10 22 4 18 4 18 9 23 9 23 8 23 8 23 3 19 28 3 19 28 3 19 28 17 29 17 29 16 30 16 30 33 34 35 33 34 35 33 34 35 2 31 32 2 31 32 13 30 13 30 39 40 41 39 40 41 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="94">-178.3122 1.952 178.9749 58.2081 -61.3211 -179.5927 -59.2854 59.9688 -179.884 -59.1899 59.4251 -64.753 60.3744 178.8263 -0.5516 179.3316 179.6551 -0.4617 0.0166 -179.9668 179.7962 -0.1873 0.2212 -179.775 -179.5623 0.4415 -178.9861 0.7598 1.1301 -179.1241 0.3557 -179.2897 -179.7616 0.593 0.3429 -179.9222 -179.6729 0.0619 -1.166 178.8662 178.8507 -1.1172 179.3081 -0.3406 -0.4138 179.9375 -0.1487 179.5082 -179.8913 -0.2344 -64.7879 169.8192 48.4251 55.3714 -70.0215 168.5845 175.8619 50.469 -70.9251 0.1319 179.9615 -179.872 -0.0424 0.0058 -179.8713 179.6413 -0.2358 50.8074 170.5026 -68.6374 176.508 -63.7968 57.0631 -63.2479 56.4473 177.3073 0.9717 -120.2159 122.2454 -179.0589 59.7535 -57.7852 -0.2517 179.6255 179.9193 -0.2034 -179.9049 -59.5793 59.7605 60.0758 -179.5986 -60.2588 -59.9266 60.3991</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="-3.0624"
                                 y3="0.4811"
                                 z3="0.7810">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.7033"
                                 y3="0.6712"
                                 z3="-0.3353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.9343"
                                 y3="-0.2164"
                                 z3="-1.1444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.1828"
                                 y3="-0.0652"
                                 z3="1.7218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.3428"
                                 y3="-0.8765"
                                 z3="0.3264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.0709"
                                 y3="-0.8155"
                                 z3="0.3480">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.0847" y3="0.2552" z3="0.7022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.7012"
                                 y3="0.3752"
                                 z3="0.7446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="0.4418" y3="1.4300" z3="1.0938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.9484"
                                 y3="1.4900"
                                 z3="1.1150">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.6537"
                                 y3="1.4793"
                                 z3="-0.0458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.9729"
                                 y3="-2.0673"
                                 z3="-0.0702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.8130"
                                 y3="-1.9470"
                                 z3="-0.0281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.0503"
                                 y3="1.0240"
                                 z3="-0.4489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.5447"
                                 y3="0.2684"
                                 z3="0.7066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.2198"
                                 y3="-3.1820"
                                 z3="-0.4401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.1704"
                                 y3="-3.1220"
                                 z3="-0.4193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.3047"
                                 y3="0.6957"
                                 z3="-0.5524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.7249"
                                 y3="2.0379"
                                 z3="-1.3606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.4244"
                                 y3="1.0661"
                                 z3="-1.4971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.9075"
                                 y3="1.0179"
                                 z3="-1.1972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.0151"
                                 y3="2.3059"
                                 z3="1.3875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.4315"
                                 y3="2.4100"
                                 z3="1.4327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.0410"
                                 y3="1.6334"
                                 z3="-0.9443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.7088"
                                 y3="2.4207"
                                 z3="0.5124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.0561"
                                 y3="-2.1578"
                                 z3="-0.0989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.9003"
                                 y3="-1.9357"
                                 z3="-0.0203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.6620"
                                 y3="0.8375"
                                 z3="0.4398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.7191"
                                 y3="-4.0974"
                                 z3="-0.7442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.7559"
                                 y3="-3.9904"
                                 z3="-0.7069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.9904"
                                 y3="1.7129"
                                 z3="-0.8108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.0445"
                                 y3="0.0049"
                                 z3="-1.3616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.7112"
                                 y3="1.6747"
                                 z3="-1.6687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.8490"
                                 y3="3.0020"
                                 z3="-0.8583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.1468"
                                 y3="2.1919"
                                 z3="-2.2785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.3839"
                                 y3="-0.0690"
                                 z3="-1.9325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.1925"
                                 y3="0.3865"
                                 z3="-2.3248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.1377"
                                 y3="2.0847"
                                 z3="-1.7816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.4932"
                                 y3="1.3163"
                                 z3="-2.0713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.1539"
                                 y3="1.6829"
                                 z3="-0.3628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.2078"
                                 y3="0.0081"
                                 z3="-0.8985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 20 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.17949999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H20O4/c1-3-20-11-16(19)14-8-9-17(21-10-12(2)18)15-7-5-4-6-13(14)15/h4-9,12,18H,3,10-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,16,17,12,13,9,10,11,18,14,5,7,6,15,8,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:41OOOO1C3C3C3C3C3C3CC3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s7;s8s9;s1;s5;s6;s3s11;s4s7;s12;s13s16;s2s15;s14;s2;s20;s9;s10;s11;s11;s12;s13;s14;s16;s17;s18;s18;s19;s19;s19;s3;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5798164 0.1305843 0.1187133</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="173">-0.07792 -0.06690 -0.04424 -0.01047 0.03692 0.04108 0.06091 0.06419 0.08822 0.09733 0.09972 0.10537 0.10911 0.11151 0.11704 0.12119 0.12632 0.13336 0.14023 0.14480 0.14801 0.15389 0.16850 0.17008 0.17252 0.17898 0.18060 0.18269 0.18469 0.18631 0.19283 0.19371 0.20601 0.20951 0.21063 0.21346 0.22171 0.23230 0.23437 0.24389 0.25241 0.26317 0.26733 0.26919 0.27421 0.27669 0.28344 0.28765 0.28944 0.29343 0.29823 0.30736 0.31294 0.31907 0.32941 0.33236 0.33710 0.34076 0.35044 0.35916 0.36366 0.36504 0.37426 0.37667 0.38301 0.38940 0.39667 0.39888 0.40454 0.40520 0.41527 0.42410 0.42941 0.43534 0.44771 0.45051 0.46132 0.46719 0.47105 0.49064 0.49480 0.50470 0.51949 0.52654 0.54155 0.55648 0.56992 0.58316 0.59821 0.61676 0.62282 0.64378 0.64494 0.66269 0.68085 0.68650 0.69977 0.72011 0.74204 0.76144 0.77426 0.78905 0.79627 0.80672 0.81889 0.83610 0.86137 0.86457 0.87356 0.88539 0.90246 0.90654 0.92135 0.92766 0.94484 0.95155 0.96842 0.97073 0.98461 0.98962 1.00808 1.01821 1.02118 1.02663 1.03970 1.04678 1.05182 1.08376 1.09030 1.09474 1.10163 1.10910 1.13492 1.15156 1.16174 1.17432 1.18510 1.20357 1.21648 1.23412 1.24397 1.25228 1.28252 1.30403 1.33885 1.38281 1.44799 1.50014 1.63541 1.70283 1.77217 1.78949 22.28762 22.46126 22.48285 22.50700 22.54675 22.57601 22.57944 22.58910 22.59426 22.62596 22.63695 22.64066 22.67304 22.71664 22.73999 22.78542 22.83644 41.48777 41.53436 41.56014 41.57720</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="250">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="250">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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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="6">-5.5989 11.3360 -5.7371 -8.9374 -11.6980 1.8742</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-11.3186 -35.3412 3.6916 -7.0579 70.4357 -70.7392 -16.0703 3.5682 5.7852 0.1563</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9358.6813 -1706.7143 -775.4451 -193.3351 -310.5822 26.5705 84.0110 20.5355 7.6575 -1773.4801 -1672.4797 -441.9082 -56.0263 -1.4570 14.7746</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="-3.022688"
                                 y3="0.158302"
                                 z3="-0.208124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.923794"
                                 y3="0.644522"
                                 z3="-0.529932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.664583"
                                 y3="0.321921"
                                 z3="-1.47209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.361698"
                                 y3="-1.421781"
                                 z3="0.023558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.353386"
                                 y3="-1.415684"
                                 z3="0.051479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.085763"
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                                 id="a13"
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                           <atom elementType="C"
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                                 x3="-5.178642"
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                                 id="a15"
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                                 id="a36"
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                                 z3="-2.364729">
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                           </atom>
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                                 id="a37"
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                                 y3="2.239068"
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                                 id="a38"
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                                 y3="2.634166"
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                           </atom>
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                                 id="a39"
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                                 y3="2.273743"
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                                 id="a40"
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                           <atom elementType="H"
                                 id="a41"
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                                 y3="0.623937"
                                 z3="-1.523509">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 20 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.17949999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H20O4/c1-3-20-11-16(19)14-8-9-17(21-10-12(2)18)15-7-5-4-6-13(14)15/h4-9,12,18H,3,10-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,16,17,12,13,9,10,11,18,14,5,7,6,15,8,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:41OOOO1C3C3C3C3C3C3CC3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s7;s8s9;s1;s5;s6;s3s11;s4s7;s12;s13s16;s2s15;s14;s2;s20;s9;s10;s11;s11;s12;s13;s14;s16;s17;s18;s18;s19;s19;s19;s3;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.493129 4.346317 7.991877 0.000000 4.783643 8.783726 6.333939 6.302749 3.971480 3.449553 5.431995 4.652624 6.192110 5.897846 6.214715 3.446563 2.165322 6.562505 6.405648 2.191418 1.095377 7.889435 8.090428 10.177913 11.111643 7.276188 6.826967 6.744341 6.776919 4.350668 2.513007 6.123012 2.518809 0.000000 6.477015 2.117982 9.177148 3.147365 4.270670 5.246320 2.871973 5.168183 2.819907 4.132950 6.950073 5.065616 6.604011 8.466026 2.188390 6.432182 7.107200 1.115420 9.237514 2.685899 4.077032 2.202629 4.547520 6.826014 6.605113 4.799770 7.390269 8.727186 7.144950 8.194626 0.000000 6.463126 2.118048 8.913024 3.159404 4.251165 5.223299 2.858966 5.150727 2.808984 4.119957 6.931604 5.045456 6.574923 8.446346 2.189415 6.406865 7.077212 1.115141 9.264510 2.691572 4.079244 2.203003 4.540453 6.565496 6.829256 4.785691 7.357782 8.869004 7.120198 8.161486 1.799653 0.000000 4.587398 12.061765 2.670735 11.067720 8.315002 6.972597 8.661601 5.866253 7.760174 6.344873 3.485649 9.425334 6.969064 2.171092 10.118872 9.398429 8.257566 10.616006 1.102684 12.754937 14.242234 8.268213 5.831857 3.845169 3.748628 10.421350 6.095724 2.534881 10.392996 8.508329 10.304720 10.314438 0.000000 4.101385 10.952033 3.448508 10.172398 7.619029 6.409172 7.761719 5.164640 6.745117 5.382211 2.837832 8.837101 6.687086 2.202390 9.153920 9.012082 8.034680 9.512954 1.105549 11.558214 13.055953 7.136687 4.746230 3.333937 2.560609 9.757629 5.995139 2.527597 10.053243 8.461339 9.058611 9.282749 1.789320 0.000000 4.173322 10.914491 2.844210 10.220393 7.697459 6.503578 7.783655 5.206291 6.712437 5.344581 2.783735 8.951176 6.835024 2.203005 9.167563 9.166242 8.206047 9.470580 1.108027 11.481365 12.990268 7.059245 4.638725 2.686192 3.000009 9.861606 6.155335 3.114013 10.221976 8.658309 9.167458 9.046342 1.789626 1.790828 0.000000 3.342270 10.596011 0.992306 9.437313 6.695682 5.401468 7.139052 4.473255 6.416642 5.100833 2.719830 7.724083 5.380438 2.026316 8.575119 7.688131 6.613822 9.199403 2.679641 11.401134 12.825583 7.045589 4.852862 2.548630 3.698420 8.703687 4.608255 2.870852 8.660656 6.915244 9.183217 8.762074 2.928817 3.721732 2.625893 0.000000 8.886005 2.127076 11.296769 4.610110 6.557652 7.641418 5.185265 7.585275 5.185596 6.479258 9.249879 7.125321 8.972570 10.778419 4.108046 8.512025 9.355539 2.678763 11.467134 1.114132 2.189799 4.392260 6.742893 8.834107 9.039063 6.604159 9.796055 11.227871 9.067827 10.429831 3.047012 2.467609 12.542774 11.404503 11.169304 11.090844 0.000000 8.895271 2.126529 11.506382 4.595495 6.565910 7.653736 5.189857 7.596015 5.192195 6.488481 9.264827 7.133042 8.989328 10.794544 4.103903 8.523922 9.372014 2.679963 11.447501 1.114110 2.190002 4.395569 6.750574 9.031534 8.872749 6.606946 9.816544 11.115871 9.079049 10.449112 2.462530 3.058207 12.536595 11.225363 11.270836 11.427365 1.801442 0.000000 11.112066 3.387802 13.671107 5.908015 8.427298 9.660172 7.149106 9.769354 7.373666 8.728982 11.555842 8.721253 10.922736 13.089061 5.826051 10.080846 11.112776 4.576305 13.790941 2.178111 1.105386 6.639365 9.048060 11.235617 11.262252 7.981843 11.830936 13.446261 10.448196 12.154601 4.791345 4.796131 14.874536 13.641685 13.553407 13.528712 2.538175 2.537469 0.000000 10.513446 2.657900 13.238449 4.760338 7.500130 8.824940 6.370878 9.138088 6.865484 8.265814 11.137732 7.595206 9.988558 12.644821 4.943460 8.903291 10.026861 4.017789 13.478787 2.172731 1.103296 6.329593 8.756753 10.968936 10.849513 6.766409 10.957899 12.867263 9.171935 11.029669 4.255714 4.617906 14.539828 13.313370 13.380823 13.217139 3.104878 2.534908 1.795151 0.000000 10.506404 2.659505 13.058821 4.776063 7.494240 8.815461 6.368226 9.130030 6.861166 8.259183 11.125869 7.589624 9.974864 12.631670 4.948138 8.893669 10.013097 4.017774 13.495607 2.172827 1.103302 6.327655 8.751174 10.808694 10.985146 6.765494 10.940858 12.963936 9.162758 11.013116 4.616070 4.253597 14.545429 13.463698 13.296294 12.930274 2.533866 3.105086 1.795195 1.786235 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5070052 0.1248640 0.1015852</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= 236 236 236 236 236 MxSgAt= 41 MxSgA2= 41.</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 13861 NPrTT= 70626 LenC2= 11228 LenP2D= 35110.</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= 250 RedAO= T EigKep= 2.19D-04 NBF= 250</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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= 236 237 237 237 237 MxSgAt= 41 MxSgA2= 41.</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">-959.010497459150</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.019049184095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008551724945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.271360159964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.252310975869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.298985875391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027625715427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.399167238254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100181362864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.404075733324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004908495069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.404797253594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000721520270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.405092435035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000295181441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.405105294523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012859489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.405150681900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045387376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.405150076878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000605021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.405150979682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000902804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.405150997903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.405151038633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.405151040312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.405151040402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.405151040421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.405151040403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000018</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">-959.405151040</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">9.562683483071e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.468556866105e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.938370204778e+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=500326632.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209132 IEndB=      209132 NGot=   939524096 MDV=   447103965</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   447103965 LenY=   447041024</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=  31375 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">-7.89180039e-01 1.39348809e+00 -2.13501987e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="41">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="41">8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020124075 -0.028555913 0.009989857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007109903 -0.008771259 0.027023732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012096270 -0.032445133 0.002903598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009748791 -0.005346799 0.019520491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008834270 -0.000366960 0.001124435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012853041 -0.007454329 -0.000175967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005393496 0.025665209 -0.001765910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014243460 0.029304384 0.010052393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014630616 -0.000627544 -0.001168831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011207799 0.002820863 0.000864022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009982945 0.017226705 0.000509889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006934546 -0.023084640 -0.009131300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013807533 -0.021052878 -0.007355276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002701209 0.012176695 -0.000469004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028696213 -0.004378985 -0.004466405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024688505 0.000304206 -0.000344497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023404153 0.002717638 0.000754373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009843603 -0.000582336 0.007207545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005643033 0.006875291 0.002402889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013013754 0.003456305 -0.009722133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002803735 -0.001684711 0.005636352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004585614 0.003391212 0.001634419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005082114 0.003364963 0.001502504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004279528 0.002940961 -0.007453951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001009035 0.010486794 0.001835501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005935922 0.002857571 0.002496629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004938803 0.005785615 0.001788524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001404175 -0.003847907 0.004040247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003622280 -0.005102044 -0.001482132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004056193 -0.004611789 -0.001418456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009090531 0.009665238 -0.007079742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009175114 -0.004547652 -0.011412241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004905815 -0.002169633 0.000603351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001770477 0.007886584 0.001453687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005803341 0.002487321 -0.005553241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008972251 -0.000951509 -0.014959255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003188121 -0.005155974 -0.011377949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003709144 0.010615647 -0.006333686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003504453 0.001953305 -0.005773635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001120297 0.004608316 0.003721150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001456781 -0.005852827 0.000378027</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.032445133</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010187055</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-959.441525389990</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.441542237826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016847836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.441542284437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.441542290323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.441542353223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.441542357077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.441542357103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.441542357120</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">-959.441542357</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.547535226506e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.373178478277e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.891816693734e+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=500326632.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209132 IEndB=      209132 NGot=   939524096 MDV=   447103965</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   447103965 LenY=   447041024</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=  31375 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="250">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="250">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="250">-18.811013 -18.768870 -18.757485 -18.743539 -9.983087 -9.982746 -9.974913 -9.972051 -9.948797 -9.941097 -9.925292 -9.925010 -9.922363 -9.920694 -9.918525 -9.908918 -9.904724 -9.903806 -9.903135 -9.893402 -9.880456 -0.991848 -0.947242 -0.937660 -0.924228 -0.799452 -0.753660 -0.734963 -0.706134 -0.691364 -0.681016 -0.664628 -0.650876 -0.622713 -0.576506 -0.572243 -0.555585 -0.550557 -0.539196 -0.501893 -0.486742 -0.461870 -0.459222 -0.456267 -0.447252 -0.437054 -0.430964 -0.420413 -0.406294 -0.400767 -0.394297 -0.392522 -0.384744 -0.380685 -0.370041 -0.363648 -0.362672 -0.349555 -0.345470 -0.337797 -0.331447 -0.327306 -0.324928 -0.315740 -0.308856 -0.302842 -0.299474 -0.295408 -0.284493 -0.279871 -0.260783 -0.235348 -0.231767 -0.227459 -0.203782 -0.191708 -0.189630 -0.095194 -0.047722 -0.041274 0.014180 0.029031 0.033048 0.052978 0.056928 0.072477 0.080617 0.089517 0.097362 0.100532 0.107255 0.112696 0.115906 0.128024 0.140368 0.141565 0.143140 0.148527 0.154914 0.156601 0.163476 0.166634 0.170519 0.173121 0.177878 0.181797 0.183017 0.190550 0.193787 0.195995 0.198942 0.201618 0.212171 0.214322 0.229595 0.244181 0.247640 0.251121 0.258671 0.261366 0.272033 0.273202 0.278424 0.279543 0.285071 0.287008 0.295039 0.296766 0.302171 0.311602 0.317974 0.327799 0.329730 0.334954 0.339573 0.348464 0.351254 0.354114 0.359612 0.363459 0.364760 0.371259 0.379540 0.381086 0.391600 0.394121 0.403676 0.409912 0.418237 0.421119 0.427669 0.435281 0.438574 0.442308 0.453529 0.461348 0.468269 0.473535 0.497897 0.509825 0.516889 0.530087 0.546090 0.552216 0.586885 0.593764 0.600224 0.607725 0.629640 0.636761 0.647007 0.657339 0.667784 0.711581 0.726508 0.742846 0.760030 0.769131 0.780650 0.791942 0.815804 0.823261 0.828505 0.846466 0.859741 0.863992 0.891589 0.898325 0.905629 0.918637 0.929501 0.943857 0.952744 0.962672 0.969184 0.983349 1.007295 1.008082 1.012728 1.030134 1.032829 1.045863 1.051331 1.080288 1.088004 1.089260 1.099372 1.101942 1.116731 1.124586 1.137466 1.151702 1.176098 1.187906 1.202150 1.227724 1.240104 1.288330 1.293949 1.316817 1.354253 1.388662 1.405375 1.463542 1.500535 1.639115 1.717166 1.776061 1.804035 22.280284 22.457045 22.479612 22.505403 22.546415 22.567282 22.576374 22.584594 22.603445 22.614998 22.633130 22.646166 22.681231 22.724688 22.738482 22.772840 22.798758 41.478574 41.549000 41.559621 41.563104</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="250">29.115479 29.118671 29.117407 29.116696 15.955455 15.954925 15.957866 15.960064 15.956833 15.959975 15.953548 15.954195 15.952564 15.953543 15.953362 15.956385 15.955269 15.955303 15.954127 15.953537 15.956629 2.517192 2.506998 2.529120 2.606542 1.535064 1.520639 1.644788 1.659199 1.531601 1.628621 1.598094 1.592542 1.703175 1.621094 1.497029 1.532188 1.487653 1.493045 1.706249 1.380268 1.436043 1.312492 1.382712 1.385762 1.447802 1.018973 1.484569 1.375367 1.270754 1.330146 1.000262 1.502894 1.468291 1.360813 1.401789 1.037653 1.406818 1.847973 1.293132 1.295167 1.495967 1.448327 1.959516 1.195491 1.165912 1.467068 1.842507 1.661370 1.897230 2.168642 1.567147 2.167365 1.264320 2.024473 1.607788 2.381288 1.744906 1.443240 1.627760 1.751577 1.511469 1.952692 1.680395 1.733914 1.473586 1.406584 1.512771 1.384587 1.353460 1.297226 1.240702 1.235501 1.226749 1.369167 1.806684 1.405642 1.174467 1.415406 1.322521 1.407836 1.330273 1.259698 1.361648 1.674725 1.364855 1.305722 1.514569 1.662735 1.256145 1.447348 1.790152 1.435625 1.825739 1.206488 1.562576 1.427236 1.425442 1.501146 1.406400 1.474787 1.250182 1.250512 1.683580 1.389949 1.278779 1.339623 1.324283 1.635331 1.835982 1.774126 1.413008 1.659112 1.802327 1.499609 1.775245 1.540422 1.906045 1.851094 1.980664 2.309785 1.602058 2.250738 2.380046 2.053589 1.417783 1.944865 1.635150 1.505081 2.250042 2.335918 1.615052 2.026763 2.028635 2.447888 2.483440 1.647685 2.141525 1.516938 2.661810 1.505477 2.108926 2.677453 2.174375 2.249398 1.641445 1.833230 2.898745 2.492078 3.042709 2.551129 2.361515 2.373410 2.569380 2.617626 2.553986 2.645207 2.077149 2.555302 2.555832 2.607820 2.572978 2.800712 2.616476 2.832282 2.909927 2.880251 2.810095 2.911527 2.793920 2.810619 2.970815 2.920948 2.874929 2.924958 2.739559 2.538727 2.938532 2.940642 2.811041 2.764314 2.734426 2.706200 2.732853 2.601195 2.787527 2.655529 2.615955 2.756235 2.890324 2.567941 2.654225 2.678756 3.083974 2.891146 2.996646 2.900429 2.924254 2.840535 3.003742 2.947625 2.891107 2.953279 3.038277 3.030405 4.845433 5.067493 5.278085 5.355471 57.411290 57.411411 57.407298 57.402984 57.415348 57.398944 57.402230 57.398591 57.400147 57.375361 57.392857 57.396107 57.400129 57.401072 57.397837 57.390575 57.376678 105.851537 105.842761 105.844610 105.842782</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.547535226506D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8035.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-18T22:42:39.000+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="41">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</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="250">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="250">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="250">1.13231 0.85935 0.94415 0.90503 1.03161 1.11904 1.28481 0.22974 0.29017 0.44642 1.13242 0.85930 0.94832 0.92303 0.95312 1.10376 1.34728 0.17975 0.33257 0.46471 1.13239 0.85945 0.95026 0.90959 1.30589 1.16212 0.96152 0.51726 0.42659 0.19184 1.13254 0.85913 0.97697 0.87132 1.28072 1.12021 0.96364 0.37912 0.26950 0.35413 1.17437 0.81374 0.75152 0.48820 0.90111 0.91790 0.77237 -0.19310 -0.07489 0.19792 1.17430 0.81375 0.74789 0.49836 0.91887 0.89971 0.80235 -0.20116 -0.02146 0.22154 1.17431 0.81382 0.74401 0.50139 0.89345 0.90651 0.81129 -0.06648 -0.18263 0.21520 1.17445 0.81378 0.77752 0.32393 0.76675 0.96412 0.79795 -0.00045 -0.00996 0.18622 1.17438 0.81389 0.74972 0.59813 0.92573 0.93233 0.75057 0.09697 0.10375 0.24415 1.17426 0.81408 0.74012 0.54809 0.91497 0.92060 0.82087 0.07342 0.14782 0.28496 1.17442 0.81411 0.74805 0.61516 0.88258 0.75485 0.95108 0.06037 0.07642 0.18840 1.17437 0.81395 0.75344 0.57546 0.98156 0.89216 0.74161 0.19519 0.03416 0.21926 1.17437 0.81398 0.75267 0.55814 0.95410 0.90741 0.75468 0.18677 0.05824 0.22679 1.17445 0.81407 0.74246 0.54435 0.85685 0.84562 0.83868 0.05914 0.08637 0.14645 1.17461 0.81371 0.78596 0.36117 0.91107 0.85972 0.69066 0.08965 0.06098 0.17478 1.17442 0.81408 0.75568 0.53805 0.91602 0.93564 0.74954 -0.02559 0.14915 0.24129 1.17441 0.81412 0.75421 0.53669 0.92164 0.92810 0.75713 0.02451 0.08403 0.23810 1.17435 0.81407 0.73807 0.64970 0.74300 0.91811 0.94714 0.04054 0.15506 0.17419 1.17424 0.81435 0.72569 0.68821 0.91968 0.87733 0.91791 0.22344 0.14650 0.21360 1.17444 0.81422 0.74641 0.59233 0.84956 0.78546 0.93921 0.03587 0.09901 0.17686 1.17423 0.81435 0.72714 0.67884 0.86060 0.91942 0.93603 0.12513 0.19653 0.24197 0.51970 0.24887 0.51684 0.23670 0.51213 0.28453 0.51186 0.27930 0.50588 0.18018 0.51226 0.20618 0.51426 0.24701 0.51583 0.25450 0.51600 0.25261 0.51001 0.28113 0.51018 0.27986 0.50729 0.23817 0.50801 0.27389 0.50904 0.28975 0.49026 0.18332 0.51521 0.30140 0.51519 0.30100 0.50862 0.29329 0.50830 0.25793 0.50833 0.25827</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.242653 -0.244253 -0.416903 -0.207277 0.250862 0.145838 0.189124 0.205686 -0.389634 -0.439202 -0.265437 -0.381147 -0.387152 -0.108440 0.077691 -0.248285 -0.232945 -0.354239 -0.700950 -0.213365 -0.674240 0.231428 0.246451 0.203347 0.208840 0.313940 0.281561 0.238726 0.229673 0.231399 0.208857 0.209966 0.254539 0.218097 0.201209 0.326425 0.183389 0.183815 0.198090 0.233769 0.233396</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">-1.38629953e+00 2.62475419e+00 -5.18358914e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.5236 6.6715 -1.3175</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.6590</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-127.4046 -108.5297 -122.0652</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.6536 -1.2013 -7.4265</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.0714 10.8034 -2.7320 0.6536 -1.2013 -7.4265</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-9.0063 16.1833 88.4864 -22.5815 159.0692 18.5400 -18.1339 29.0807 40.2499 10.8964</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10500.4436 -2414.0348 -372.9803 -4.9061 -95.6059 41.1298 194.4760 101.6698 257.8319 -1981.2421 -1676.0678 -522.0313 -40.4850 0.6866 -35.0296</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">-959.4415424</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.561E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.262E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-6.000891,8.03209,-2.031199,0.4859438,-0.8931585,-5.5214217</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H20O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.3862995 2.6247542 -0.5183589</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="-3.02268758"
                        y3="0.15830232"
                        z3="-0.2081244">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000026369 -0.000012579 -0.000009877</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000002888 -0.000005203 0.000014655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000003776 -0.000015336 0.000005938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000004852 0.000009285 -0.000003477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000001430 -0.000003969 -0.000002413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000001501 -0.000012789 -0.000001100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000011721 0.000017316 -0.000001129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000034244 0.000015638 -0.000002853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000010729 0.000003755 -0.000008850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000001940 -0.000013190 0.000015325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000003966 0.000006213 0.000015938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000003402 -0.000003909 0.000011694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000002443 -0.000000248 0.000004162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000002295 -0.000002386 -0.000000859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000031714 -0.000019861 -0.000002187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000006155 -0.000003787 0.000000157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000006856 -0.000001162 -0.000001433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000009182 0.000003728 -0.000012903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000004042 0.000001097 -0.000000129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000006705 0.000006178 -0.000010492</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002664 0.000001542 0.000005665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001379 0.000002857 0.000004576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000017513 0.000002881 -0.000003570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000007014 -0.000001787 -0.000008680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000389 0.000004384 -0.000003908</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000002664 0.000001618 -0.000003523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001243 -0.000001722 -0.000003119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000400 -0.000006999 0.000000766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000005614 0.000000408 0.000002230</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001857 -0.000000053 0.000001887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000014430 -0.000000391 0.000009142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000003488 0.000010579 0.000003724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001863 -0.000006439 -0.000000553</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000000651 -0.000005003 0.000001886</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000000407 -0.000003907 -0.000001855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000111 -0.000002153 -0.000008609</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000004345 0.000005354 -0.000003745</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000003732 0.000010005 -0.000000574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000000375 0.000007971 -0.000001770</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000001435 0.000007722 0.000001508</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000001206 0.000004342 -0.000001644</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.9237938"
                        y3="0.64452219"
                        z3="-0.52993208"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.66458275"
                        y3="0.32192141"
                        z3="-1.4720904"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.36169806"
                        y3="-1.4217805"
                        z3="0.02355773"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.35338609"
                        y3="-1.41568442"
                        z3="0.05147922"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.08576291"
                        y3="-1.22997629"
                        z3="0.0340145"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.22266437"
                        y3="-0.27218407"
                        z3="-0.2168702"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.63164167"
                        y3="0.07936132"
                        z3="-0.23539327"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.61781036"
                        y3="0.97290767"
                        z3="-0.48305401"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.7862854"
                        y3="1.16675329"
                        z3="-0.49526363"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.65822036"
                        y3="1.44786427"
                        z3="-0.50925604"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.84340126"
                        y3="-2.73655851"
                        z3="0.33204253"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.96361951"
                        y3="-2.33359104"
                        z3="0.27890746"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.17864175"
                        y3="1.24455045"
                        z3="-0.43401504"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.71956834"
                        y3="-0.36206783"
                        z3="-0.22238787"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.03530286"
                        y3="-3.79831096"
                        z3="0.57324853"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.44752245"
                        y3="-3.60316872"
                        z3="0.54542894"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.50465493"
                        y3="0.9333051"
                        z3="-0.5509412"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.91997585"
                        y3="2.59447551"
                        z3="-0.48630937"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.73012555"
                        y3="1.83920328"
                        z3="-0.82566638"/>
                  <atom elementType="C"
                        id="a21"
                        x3="7.19673817"
                        y3="1.41409563"
                        z3="-0.77830618"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.23908823"
                        y3="1.84936671"
                        z3="-0.689299"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.18477663"
                        y3="2.163449"
                        z3="-0.70185781"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.35480406"
                        y3="1.7915041"
                        z3="-1.52164766"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.33682419"
                        y3="2.20373121"
                        z3="0.23691954"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.92291981"
                        y3="-2.8913061"
                        z3="0.35238218"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.04191108"
                        y3="-2.15703231"
                        z3="0.24578055"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.41338611"
                        y3="0.71357745"
                        z3="0.50440075"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.37083982"
                        y3="-4.79413067"
                        z3="0.78365791"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.12313088"
                        y3="-4.44534842"
                        z3="0.73019171"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.25034875"
                        y3="1.71870891"
                        z3="0.19914565"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.19301682"
                        y3="1.31107341"
                        z3="-1.55279526"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.0075816"
                        y3="2.41289968"
                        z3="-0.49383147"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.68020408"
                        y3="3.22444613"
                        z3="0.38998178"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.65995217"
                        y3="3.16520736"
                        z3="-1.39975136"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.51182146"
                        y3="0.72754682"
                        z3="-2.36472908"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.46254823"
                        y3="2.23906777"
                        z3="-1.83055457"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.52002514"
                        y3="2.63416565"
                        z3="-0.07391317"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.85795751"
                        y3="2.27374327"
                        z3="-0.99201748"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.44720629"
                        y3="1.01365245"
                        z3="0.21877651"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.39064384"
                        y3="0.62393748"
                        z3="-1.52350856"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">268.17949999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H20O4/c1-3-20-11-16(19)14-8-9-17(21-10-12(2)18)15-7-5-4-6-13(14)15/h4-9,12,18H,3,10-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,16,17,12,13,9,10,11,18,14,5,7,6,15,8,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:41OOOO1C3C3C3C3C3C3CC3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s7;s8s9;s1;s5;s6;s3s11;s4s7;s12;s13s16;s2s15;s14;s2;s20;s9;s10;s11;s11;s12;s13;s14;s16;s17;s18;s18;s19;s19;s19;s3;s20;s20;s21;s21;s21;/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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000051860</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-May-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">117</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H20O4)]</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="-3.02269"
                        y3="0.1583"
                        z3="-0.20812"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.92379"
                        y3="0.64452"
                        z3="-0.52993"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.66458"
                        y3="0.32192"
                        z3="-1.47209"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.3617"
                        y3="-1.42178"
                        z3="0.02356"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.35339"
                        y3="-1.41568"
                        z3="0.05148"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.08576"
                        y3="-1.22998"
                        z3="0.03401"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.22266"
                        y3="-0.27218"
                        z3="-0.21687"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.63164"
                        y3="0.07936"
                        z3="-0.23539"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.61781"
                        y3="0.97291"
                        z3="-0.48305"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.78629"
                        y3="1.16675"
                        z3="-0.49526"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.65822"
                        y3="1.44786"
                        z3="-0.50926"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.8434"
                        y3="-2.73656"
                        z3="0.33204"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.96362"
                        y3="-2.33359"
                        z3="0.27891"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.17864"
                        y3="1.24455"
                        z3="-0.43402"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.71957"
                        y3="-0.36207"
                        z3="-0.22239"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.0353"
                        y3="-3.79831"
                        z3="0.57325"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.44752"
                        y3="-3.60317"
                        z3="0.54543"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.50466"
                        y3="0.93331"
                        z3="-0.55094"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.91998"
                        y3="2.59448"
                        z3="-0.48631"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.73013"
                        y3="1.8392"
                        z3="-0.82567"/>
                  <atom elementType="C"
                        id="a21"
                        x3="7.19674"
                        y3="1.4141"
                        z3="-0.77831"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.23909"
                        y3="1.84937"
                        z3="-0.6893"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.18478"
                        y3="2.16345"
                        z3="-0.70186"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.3548"
                        y3="1.7915"
                        z3="-1.52165"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.33682"
                        y3="2.20373"
                        z3="0.23692"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.92292"
                        y3="-2.89131"
                        z3="0.35238"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.04191"
                        y3="-2.15703"
                        z3="0.24578"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.41339"
                        y3="0.71358"
                        z3="0.5044"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.37084"
                        y3="-4.79413"
                        z3="0.78366"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.12313"
                        y3="-4.44535"
                        z3="0.73019"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.25035"
                        y3="1.71871"
                        z3="0.19915"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.19302"
                        y3="1.31107"
                        z3="-1.5528"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.00758"
                        y3="2.4129"
                        z3="-0.49383"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.6802"
                        y3="3.22445"
                        z3="0.38998"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.65995"
                        y3="3.16521"
                        z3="-1.39975"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.51182"
                        y3="0.72755"
                        z3="-2.36473"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.46255"
                        y3="2.23907"
                        z3="-1.83056"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.52003"
                        y3="2.63417"
                        z3="-0.07391"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.85796"
                        y3="2.27374"
                        z3="-0.99202"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.44721"
                        y3="1.01365"
                        z3="0.21878"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.39064"
                        y3="0.62394"
                        z3="-1.52351"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
               </bondArray>
               <formula concise="C 17 H 20 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">268.17949999999985</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/C17H20O4/c1-3-20-11-16(19)14-8-9-17(21-10-12(2)18)15-7-5-4-6-13(14)15/h4-9,12,18H,3,10-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,16,17,12,13,9,10,11,18,14,5,7,6,15,8,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:41OOOO1C3C3C3C3C3C3CC3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s7;s8s9;s1;s5;s6;s3s11;s4s7;s12;s13s16;s2s15;s14;s2;s20;s9;s10;s11;s11;s12;s13;s14;s16;s17;s18;s18;s19;s19;s19;s3;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21228.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=000051860-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">000051860</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000172 0.000040 0.080610 0.020323</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">-4.253186e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1567.1666660908</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">250</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">584</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">250</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">77</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">77</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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="-3.022688"
                                 y3="0.158302"
                                 z3="-0.208124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.923794"
                                 y3="0.644522"
                                 z3="-0.529932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.664583"
                                 y3="0.321921"
                                 z3="-1.47209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.361698"
                                 y3="-1.421781"
                                 z3="0.023558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.353386"
                                 y3="-1.415684"
                                 z3="0.051479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.085763"
                                 y3="-1.229976"
                                 z3="0.034014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.222664"
                                 y3="-0.272184"
                                 z3="-0.21687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.631642"
                                 y3="0.079361"
                                 z3="-0.235393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.61781"
                                 y3="0.972908"
                                 z3="-0.483054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.786285"
                                 y3="1.166753"
                                 z3="-0.495264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.65822"
                                 y3="1.447864"
                                 z3="-0.509256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.843401"
                                 y3="-2.736559"
                                 z3="0.332043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.96362"
                                 y3="-2.333591"
                                 z3="0.278907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.178642"
                                 y3="1.24455"
                                 z3="-0.434015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.719568"
                                 y3="-0.362068"
                                 z3="-0.222388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.035303"
                                 y3="-3.798311"
                                 z3="0.573249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.447522"
                                 y3="-3.603169"
                                 z3="0.545429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.504655"
                                 y3="0.933305"
                                 z3="-0.550941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.919976"
                                 y3="2.594476"
                                 z3="-0.486309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.730126"
                                 y3="1.839203"
                                 z3="-0.825666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="7.196738"
                                 y3="1.414096"
                                 z3="-0.778306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.239088"
                                 y3="1.849367"
                                 z3="-0.689299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.184777"
                                 y3="2.163449"
                                 z3="-0.701858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.354804"
                                 y3="1.791504"
                                 z3="-1.521648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.336824"
                                 y3="2.203731"
                                 z3="0.23692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.92292"
                                 y3="-2.891306"
                                 z3="0.352382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.041911"
                                 y3="-2.157032"
                                 z3="0.245781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.413386"
                                 y3="0.713577"
                                 z3="0.504401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.37084"
                                 y3="-4.794131"
                                 z3="0.783658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.123131"
                                 y3="-4.445348"
                                 z3="0.730192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.250349"
                                 y3="1.718709"
                                 z3="0.199146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.193017"
                                 y3="1.311073"
                                 z3="-1.552795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.007582"
                                 y3="2.4129"
                                 z3="-0.493831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.680204"
                                 y3="3.224446"
                                 z3="0.389982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.659952"
                                 y3="3.165207"
                                 z3="-1.399751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.511821"
                                 y3="0.727547"
                                 z3="-2.364729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.462548"
                                 y3="2.239068"
                                 z3="-1.830555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.520025"
                                 y3="2.634166"
                                 z3="-0.073913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.857958"
                                 y3="2.273743"
                                 z3="-0.992017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.447206"
                                 y3="1.013652"
                                 z3="0.218777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.390644"
                                 y3="0.623937"
                                 z3="-1.523509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 20 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.17949999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H20O4/c1-3-20-11-16(19)14-8-9-17(21-10-12(2)18)15-7-5-4-6-13(14)15/h4-9,12,18H,3,10-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,16,17,12,13,9,10,11,18,14,5,7,6,15,8,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:41OOOO1C3C3C3C3C3C3CC3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s7;s8s9;s1;s5;s6;s3s11;s4s7;s12;s13s16;s2s15;s14;s2;s20;s9;s10;s11;s11;s12;s13;s14;s16;s17;s18;s18;s19;s19;s19;s3;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H20O4</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="-3.030363"
                                 y3="-0.184855"
                                 z3="-0.148118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.913079"
                                 y3="-0.77374"
                                 z3="0.055578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.674323"
                                 y3="-0.610969"
                                 z3="1.0485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.362634"
                                 y3="1.372382"
                                 z3="-0.02432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.354361"
                                 y3="1.389037"
                                 z3="-0.052152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.08578"
                                 y3="1.211938"
                                 z3="-0.076052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.217228"
                                 y3="0.209776"
                                 z3="-0.044942">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.63894"
                                 y3="-0.121532"
                                 z3="-0.104327">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="0.605442"
                                 y3="-1.06002"
                                 z3="-0.062063">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-0.799684"
                                 y3="-1.244075"
                                 z3="-0.092904">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a11"
                                 x3="-3.673099"
                                 y3="-1.505609"
                                 z3="-0.141044">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.851731"
                                 y3="2.73654"
                                 z3="-0.032176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.957463"
                                 y3="2.347144"
                                 z3="-0.069257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.192334"
                                 y3="-1.282375"
                                 z3="-0.168827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a15"
                                 x3="2.714587"
                                 y3="0.288026"
                                 z3="-0.019952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.021027"
                                 y3="3.830117"
                                 z3="-0.031092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.4343"
                                 y3="3.641372"
                                 z3="-0.0470">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.492391"
                                 y3="-1.05223"
                                 z3="0.012214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.940954"
                                 y3="-2.606087"
                                 z3="-0.417757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.7127"
                                 y3="-2.008645"
                                 z3="0.078125">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="7.181618"
                                 y3="-1.591645"
                                 z3="0.126091">
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                              </property>
                           </atom>
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                                 id="a22"
                                 x3="1.221806"
                                 y3="-1.963768"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.203721"
                                 y3="-2.259571"
                                 z3="-0.112954">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a24"
                                 x3="-3.372514"
                                 y3="-2.067359"
                                 z3="0.769545">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="-3.355041"
                                 y3="-2.078423"
                                 z3="-1.036663">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
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                                 id="a26"
                                 x3="1.932084"
                                 y3="2.886052"
                                 z3="-0.017872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="-3.036718"
                                 y3="2.173517"
                                 z3="-0.075943">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.423315"
                                 y3="-0.554802"
                                 z3="-0.965663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.390659"
                                 y3="4.845566"
                                 z3="-0.014958">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.105199"
                                 y3="4.507219"
                                 z3="-0.03975">
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                              </property>
                           </atom>
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                                 id="a31"
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                                 id="a34"
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                                 y3="-3.026786"
                                 z3="-1.412227">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.684883"
                                 y3="-3.367008"
                                 z3="0.345885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.524606"
                                 y3="-1.205711"
                                 z3="1.82859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.442005"
                                 y3="-2.620433"
                                 z3="0.969041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.499064"
                                 y3="-2.615439"
                                 z3="-0.831491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.838006"
                                 y3="-2.48088"
                                 z3="0.143184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.435198"
                                 y3="-0.980934"
                                 z3="-0.757082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.379039"
                                 y3="-0.987989"
                                 z3="1.028257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 20 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.17949999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H20O4/c1-3-20-11-16(19)14-8-9-17(21-10-12(2)18)15-7-5-4-6-13(14)15/h4-9,12,18H,3,10-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,16,17,12,13,9,10,11,18,14,5,7,6,15,8,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:41OOOO1C3C3C3C3C3C3CC3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s7;s8s9;s1;s5;s6;s3s11;s4s7;s12;s13s16;s2s15;s14;s2;s20;s9;s10;s11;s11;s12;s13;s14;s16;s17;s18;s18;s19;s19;s19;s3;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5070052 0.1248640 0.1015852</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= 13861 NPrTT= 70626 LenC2= 11228 LenP2D= 35110.</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= 250 RedAO= T EigKep= 2.19D-04 NBF= 250</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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= 236 237 237 237 237 MxSgAt= 41 MxSgA2= 41.</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">-959.063859180604</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.147528019528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083668838924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.022914378508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.124613641020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.162121335973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.139206957465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.395222061073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.233100725100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.431397134538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036175073465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.439128045018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007730910479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.441136816611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002008771593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.441334927941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000198111330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.441369058379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034130438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.441371284965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002226587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.441543742123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000172457158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.441543665271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000076852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.441543915991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000250720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.441544146566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000230575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.441544175086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.441544175743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.441544175930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.441544175985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-959.441544175991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-959.441544176</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.547535286211e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.373178272891e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.891816534003e+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=500327048.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209548 IEndB=      209548 NGot=   939524096 MDV=   447103549</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   447103549 LenY=   447040608</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=  31375 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=    41.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     42 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=11111111111111111111111111111111111111111</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= 939523432 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=500129709.</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= 31375 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 7.73D+02 2.11D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 4.26D+02 3.67D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 1.03D+00 8.41D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 4.51D-04 2.20D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">80 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 5.53D-08 1.81D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 6.43D-12 2.87D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 1.88D-15 3.15D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 585 with 126 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 215.17 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">294.984 0.433 240.103 2.210 1.675 110.429</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">534.125 28.590 492.765 4.556 3.528 178.186</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">PT3275.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-18T22:56:41.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-18.81101 -18.76888 -18.75748 -18.74354 -9.98309 -9.98274 -9.97491 -9.97205 -9.94880 -9.94110 -9.92530 -9.92501 -9.92236 -9.92071 -9.91852 -9.90892 -9.90473 -9.90380 -9.90314 -9.89340 -9.88046 -0.99185 -0.94724 -0.93766 -0.92423 -0.79945 -0.75366 -0.73496 -0.70613 -0.69136 -0.68102 -0.66463 -0.65088 -0.62271 -0.57651 -0.57224 -0.55559 -0.55056 -0.53920 -0.50189 -0.48674 -0.46187 -0.45922 -0.45627 -0.44725 -0.43705 -0.43097 -0.42041 -0.40629 -0.40077 -0.39430 -0.39252 -0.38475 -0.38068 -0.37004 -0.36365 -0.36267 -0.34955 -0.34547 -0.33780 -0.33145 -0.32731 -0.32493 -0.31574 -0.30885 -0.30284 -0.29947 -0.29541 -0.28449 -0.27987 -0.26078 -0.23535 -0.23177 -0.22747 -0.20378 -0.19171 -0.18963</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="173">-0.09519 -0.04772 -0.04127 0.01418 0.02904 0.03305 0.05298 0.05693 0.07248 0.08062 0.08952 0.09736 0.10053 0.10725 0.11270 0.11590 0.12802 0.14037 0.14156 0.14314 0.14852 0.15491 0.15661 0.16348 0.16664 0.17052 0.17312 0.17788 0.18179 0.18301 0.19054 0.19378 0.19599 0.19894 0.20162 0.21217 0.21433 0.22959 0.24416 0.24763 0.25111 0.25868 0.26137 0.27202 0.27319 0.27842 0.27954 0.28507 0.28701 0.29503 0.29674 0.30216 0.31160 0.31798 0.32782 0.32975 0.33497 0.33958 0.34845 0.35123 0.35412 0.35960 0.36346 0.36476 0.37127 0.37954 0.38111 0.39161 0.39411 0.40369 0.40996 0.41824 0.42112 0.42768 0.43525 0.43860 0.44231 0.45354 0.46135 0.46827 0.47354 0.49790 0.50982 0.51686 0.53009 0.54609 0.55225 0.58691 0.59377 0.60025 0.60772 0.62963 0.63676 0.64700 0.65733 0.66779 0.71159 0.72650 0.74284 0.76005 0.76909 0.78064 0.79193 0.81581 0.82323 0.82849 0.84644 0.85974 0.86400 0.89158 0.89833 0.90561 0.91862 0.92949 0.94385 0.95273 0.96263 0.96919 0.98336 1.00729 1.00808 1.01270 1.03013 1.03283 1.04586 1.05132 1.08028 1.08800 1.08926 1.09938 1.10194 1.11673 1.12455 1.13746 1.15169 1.17609 1.18785 1.20213 1.22765 1.24009 1.28832 1.29395 1.31678 1.35425 1.38864 1.40537 1.46354 1.50054 1.63914 1.71716 1.77607 1.80406 22.28028 22.45705 22.47961 22.50539 22.54641 22.56728 22.57637 22.58459 22.60344 22.61500 22.63312 22.64616 22.68123 22.72469 22.73848 22.77284 22.79876 41.47856 41.54900 41.55962 41.56310</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="41">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="41">-0.242654 -0.244234 -0.416925 -0.207281 0.250852 0.145920 0.189008 0.205685 -0.389674 -0.439202 -0.265464 -0.381022 -0.387235 -0.108298 0.077744 -0.248313 -0.232910 -0.354261 -0.700982 -0.213436 -0.674206 0.231490 0.246462 0.203335 0.208838 0.313859 0.281545 0.238691 0.229682 0.231382 0.208880 0.209985 0.254537 0.218089 0.201206 0.326428 0.183404 0.183834 0.198087 0.233762 0.233393</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O O O C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.242654 -0.244234 -0.090497 -0.207281 0.250852 0.145920 0.189008 0.205685 -0.158184 -0.192741 0.146708 -0.067163 -0.105690 0.130393 0.077744 -0.018631 -0.001528 0.064604 -0.027150 0.153802 -0.008964</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">-1.40076525e+00 -2.66659204e+00 -7.76441739e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.94983524e+02 4.33392076e-01 2.40102631e+02 2.21028630e+00 1.67473300e+00 1.10429257e+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">-8.2354 -0.0006 0.0003 0.0007 2.1665 4.7331 14.7998 27.5146 33.7676</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="117">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="117">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="117">14.7889 27.1704 33.6798 49.5199 54.0861 66.7203 85.9193 91.4884 116.7267 145.5059 154.7466 173.3112 199.3026 206.9104 214.3351 231.2994 233.0846 248.5412 278.5099 302.1670 337.2760 363.6420 385.2516 419.0408 431.8810 452.7457 467.3328 472.5597 510.9458 532.3463 557.7420 566.3685 629.4661 632.0736 656.7818 711.1152 749.2339 785.5798 787.5749 799.4115 812.7917 818.0668 829.3129 866.0243 882.6082 905.8395 913.2032 922.4901 931.3033 969.7017 990.1712 993.4203 1014.9074 1018.9632 1033.5332 1040.9626 1073.8610 1075.5346 1083.8885 1110.9720 1117.6733 1137.5639 1151.6729 1159.1863 1178.3304 1185.7439 1191.8396 1213.1243 1235.0491 1254.0395 1254.2279 1284.3092 1289.4753 1300.0725 1317.3560 1363.2023 1369.5649 1378.7772 1385.2424 1386.9339 1391.4589 1397.6539 1413.1288 1437.6065 1450.9308 1456.9351 1460.4329 1465.3912 1471.1725 1475.9795 1479.0829 1494.0794 1519.2251 1569.1736 1586.8846 1597.6163 1624.5635 2891.4962 2911.6661 2936.1260 2944.7834 2956.3222 2975.4909 2996.4452 3010.6691 3054.8776 3077.8684 3093.7653 3101.1275 3105.3616 3131.0465 3150.6171 3151.2082 3171.6635 3176.1043 3191.6338 3538.2605</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="117">5.8520 4.0906 4.6263 1.9014 3.8424 3.3936 4.4848 4.9807 3.3450 3.1294 2.9812 4.1321 4.0133 2.3242 2.5154 1.1830 2.0752 3.6246 1.1082 4.9356 5.5112 4.7203 4.6774 3.2818 4.2309 3.5311 2.7840 2.8028 5.5342 3.3532 6.6140 4.9983 6.3565 2.6602 3.6675 6.0191 6.2225 1.4881 5.0384 1.8651 2.0868 1.0946 2.9872 2.9819 3.8924 1.5022 2.1612 1.4871 1.4304 4.4279 1.5857 1.6714 3.2401 1.3153 2.5876 1.3891 5.0970 3.7403 3.1584 3.9620 2.1964 1.4374 2.0326 1.6351 1.1178 1.1764 1.8555 1.0879 2.4278 1.6580 1.1618 1.6250 1.6174 1.3451 1.4374 3.0359 1.6195 1.4455 1.1577 1.5950 1.4228 1.3130 7.4161 2.4456 1.6632 1.0402 1.1018 1.3157 1.1223 1.0553 1.0619 1.0873 3.9745 6.3820 5.9944 8.0818 6.7407 1.0540 1.0544 1.1022 1.0558 1.1068 1.0386 1.0360 1.1045 1.0913 1.0936 1.0990 1.0987 1.1009 1.0869 1.0868 1.0927 1.0948 1.0964 1.0950 1.0659</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="117">0.0008 0.0018 0.0031 0.0027 0.0066 0.0089 0.0195 0.0246 0.0269 0.0390 0.0421 0.0731 0.0939 0.0586 0.0681 0.0373 0.0664 0.1319 0.0506 0.2655 0.3694 0.3678 0.4090 0.3395 0.4650 0.4264 0.3582 0.3688 0.8512 0.5599 1.2122 0.9447 1.4839 0.6262 0.9321 1.7933 2.0580 0.5411 1.8413 0.7022 0.8123 0.4316 1.2105 1.3177 1.7865 0.7262 1.0619 0.7456 0.7310 2.4532 0.9160 0.9719 1.9664 0.8046 1.6285 0.8868 3.4631 2.5492 2.1862 2.8812 1.6166 1.0959 1.5884 1.2945 0.9145 0.9745 1.5529 0.9433 2.1819 1.5362 1.0768 1.5792 1.5845 1.3395 1.4697 3.3240 1.7898 1.6190 1.3088 1.8077 1.6231 1.5112 8.7255 2.9780 2.0630 1.3009 1.3845 1.6646 1.4312 1.3545 1.3688 1.4300 5.4048 9.2587 8.8938 12.1535 10.4817 5.1920 5.2668 5.5982 5.3943 5.6992 5.4176 5.4804 5.8987 6.0002 6.1038 6.1977 6.2253 6.2550 6.2779 6.3558 6.3933 6.4890 6.5164 6.5717 7.8626</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="117">0.5342 0.0261 7.0408 2.7886 0.6716 0.2711 3.5824 2.3708 1.7033 12.9437 1.8586 5.3720 2.4368 7.2607 5.3461 0.5222 2.0993 0.7606 176.7244 3.2598 2.7180 7.0356 0.0559 5.0819 23.1125 0.8990 1.5416 1.1739 8.8657 6.1613 1.6904 1.0895 29.3686 1.4181 0.8410 29.1497 1.7321 68.9059 1.1582 41.8192 9.4884 6.5584 46.5854 2.8849 38.6201 0.4370 22.9195 1.2638 2.3072 26.9697 1.3106 1.4377 43.9228 2.0096 24.9175 76.6481 151.3441 396.9722 11.7043 3.7498 14.6333 7.1121 51.7425 4.2081 8.2164 10.1186 109.4859 0.7963 363.6284 23.2036 1.2897 9.3610 12.2564 2.3251 1.1438 1.2310 7.5215 8.9304 22.0583 40.7508 5.4676 39.3822 1.4414 61.8063 27.3319 10.7597 17.3169 6.2404 20.9360 12.7710 9.4198 4.3813 153.7071 246.8581 80.4731 16.0185 20.6942 68.3461 79.4560 51.3946 44.3277 60.5624 25.9447 28.6789 28.0750 3.0392 53.8680 35.0768 20.7639 34.0765 10.5268 18.2520 21.2276 17.0040 7.0780 20.9586 4.9914</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="41">8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="14391">0.00 -0.01 -0.03 0.01 0.00 -0.05 -0.04 0.09 -0.12 -0.01 0.00 0.36 0.00 0.00 0.05 0.00 -0.01 -0.01 0.00 0.00 0.12 0.00 -0.01 0.02 0.00 0.00 0.15 0.00 -0.01 0.11 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 -0.01 -0.11 0.01 -0.01 -0.05 0.00 0.00 0.19 -0.01 0.00 -0.09 -0.01 -0.01 -0.14 0.00 0.00 0.02 0.01 -0.03 0.03 0.01 0.00 -0.17 0.01 0.00 -0.26 0.00 0.00 0.21 0.01 -0.01 0.14 -0.03 0.04 0.07 0.04 -0.06 0.07 -0.01 0.00 0.06 0.00 -0.01 -0.15 0.03 -0.08 -0.12 -0.01 0.00 -0.12 -0.01 -0.01 -0.22 -0.06 0.07 0.00 0.07 -0.07 0.00 0.01 -0.03 -0.02 0.05 -0.12 0.08 -0.01 0.03 0.11 -0.06 0.16 -0.07 0.07 -0.04 -0.19 -0.05 0.05 -0.19 0.02 0.00 -0.35 -0.05 0.05 -0.24 0.08 -0.04 -0.24 0.00 0.02 0.16 0.00 -0.01 -0.04 -0.11 -0.13 -0.02 0.01 0.00 -0.13 0.01 0.01 0.02 0.01 0.01 0.07 0.00 0.01 0.04 0.00 0.02 0.14 0.00 0.01 0.13 0.00 0.01 0.17 0.00 0.01 0.06 0.02 0.01 -0.06 0.01 0.02 0.04 0.00 0.01 -0.05 0.01 0.00 -0.02 0.02 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      </module>
   </module>
</module>
