<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000266513</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">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="S"
                        id="a1"
                        x3="4.0689"
                        y3="-2.72012"
                        z3="-0.26537"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-4.78443"
                        y3="-0.6297"
                        z3="1.08431"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-1.71325"
                        y3="2.63496"
                        z3="1.57285"/>
                  <atom elementType="F"
                        id="a4"
                        x3="0.03252"
                        y3="3.77281"
                        z3="1.26365"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-1.56479"
                        y3="3.84531"
                        z3="-0.14525"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.57335"
                        y3="-2.74746"
                        z3="-1.09007"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.10957"
                        y3="-0.94735"
                        z3="1.21549"/>
                  <atom elementType="O"
                        id="a8"
                        x3="4.89649"
                        y3="-3.69925"
                        z3="-0.90316"/>
                  <atom elementType="O"
                        id="a9"
                        x3="3.7190"
                        y3="-2.85438"
                        z3="1.12573"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-5.42854"
                        y3="-1.65063"
                        z3="1.86226"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-5.04383"
                        y3="-0.53633"
                        z3="-0.32526"/>
                  <atom elementType="O"
                        id="a12"
                        x3="0.56913"
                        y3="4.4178"
                        z3="-0.91584"/>
                  <atom elementType="O"
                        id="a13"
                        x3="1.96613"
                        y3="3.66192"
                        z3="-2.38801"/>
                  <atom elementType="N"
                        id="a14"
                        x3="-0.30174"
                        y3="-1.8433"
                        z3="-0.30085"/>
                  <atom elementType="N"
                        id="a15"
                        x3="1.11465"
                        y3="3.51067"
                        z3="-1.52426"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.21805"
                        y3="-2.98447"
                        z3="-1.09311"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.13848"
                        y3="-2.19543"
                        z3="0.87239"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.04276"
                        y3="-0.53442"
                        z3="-0.59229"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.52819"
                        y3="-3.5540"
                        z3="-0.52568"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.64122"
                        y3="-2.13453"
                        z3="0.55195"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.55462"
                        y3="0.55148"
                        z3="0.12518"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.98212"
                        y3="-0.23372"
                        z3="-1.61971"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.21326"
                        y3="1.85638"
                        z3="-0.16672"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.72417"
                        y3="2.1395"
                        z3="-1.18722"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.30162"
                        y3="1.07739"
                        z3="-1.91212"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.84576"
                        y3="3.00319"
                        z3="0.60787"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.55084"
                        y3="-1.10986"
                        z3="-0.66485"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.80515"
                        y3="0.90446"
                        z3="1.8712"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.3920"
                        y3="-2.66528"
                        z3="-2.1526"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.55774"
                        y3="-3.7830"
                        z3="-1.13466"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.92481"
                        y3="-1.50128"
                        z3="1.7269"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.86046"
                        y3="-3.20989"
                        z3="1.23654"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.56817"
                        y3="-3.51091"
                        z3="0.58263"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.69082"
                        y3="-4.59468"
                        z3="-0.86946"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.84837"
                        y3="-2.04143"
                        z3="-0.53326"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.17951"
                        y3="-3.00782"
                        z3="0.97026"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.30982"
                        y3="0.32294"
                        z3="0.88786"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.46033"
                        y3="-1.04801"
                        z3="-2.17307"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.01552"
                        y3="1.31355"
                        z3="-2.71267"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.73288"
                        y3="-0.50459"
                        z3="-1.09938"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.89889"
                        y3="-0.52542"
                        z3="0.20452"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.37054"
                        y3="-1.06194"
                        z3="-1.40225"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.80113"
                        y3="1.76201"
                        z3="1.17352"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.68107"
                        y3="1.05734"
                        z3="2.52415"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.93138"
                        y3="1.07418"
                        z3="2.52774"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
               </bondArray>
               <formula concise="C13H17F3N2O8S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">433.2729095999999</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/C13H17F3N2O8S2/c1-27(21,22)25-7-5-17(6-8-26-28(2,23)24)10-3-4-12(18(19)20)11(9-10)13(14,15)16/h3-4,9H,5-8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,22,25,16,17,19,20,21,18,23,24,26,3,4,5,14,15,12,13,8,9,10,11,6,7,1,2/E:(1,2)(5,6)(7,8)(14,15,16)(19,20)(21,22,23,24)(25,26)(27,28)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:45SSFFFOOO1O1O1O1O1O1NNCCC3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s1;s1;s2;s2;;;;s12s13;s14;s14;s14;s6s16;s7s17;s18;s18;s21;s15s23;s22s24;s3s4s5s23;s1;s2;s16;s16;s17;s17;s19;s19;s20;s20;s21;s22;s25;s27;s27;s27;s28;s28;s28;/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-15804.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=000266513.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000266513</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">32 32 19 19 19 16 16 16 16 16 16 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">0 0 1 1 1 0 0 0 0 0 0 0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 1 1 2 2 2 2 3 4 5 6 7 12 13 14 14 14 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">6 8 9 27 7 10 11 28 26 26 26 19 20 15 15 16 17 18 24 19 29 30 20 31 32 21 22 33 34 35 36 23 37 25 38 24 26 25 39 40 41 42 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.7081 1.4319 1.4407 1.7277 1.7097 1.4361 1.4363 1.7243 1.3488 1.3393 1.3392 1.4358 1.4384 1.2209 1.2223 1.4833 1.4834 1.3845 1.465 1.5371 1.1201 1.1141 1.5377 1.1215 1.1131 1.4321 1.4242 1.1099 1.108 1.1087 1.1079 1.38 1.0974 1.3808 1.0945 1.4143 1.5216 1.4096 1.0983 1.1064 1.1039 1.1036 1.1055 1.1032 1.106</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="80">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">6 6 6 8 8 9 7 7 7 10 10 11 1 2 16 16 17 12 12 13 14 14 14 19 19 29 14 14 14 20 20 31 14 14 21 6 6 6 16 16 33 7 7 7 17 17 35 18 18 23 18 18 25 21 21 24 15 15 23 22 22 24 3 3 3 4 4 5 1 1 1 40 40 41 2 2 2 43 43 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 1 1 1 1 1 2 2 2 2 2 2 6 7 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">8 9 27 9 27 27 10 11 28 11 28 28 19 20 17 18 18 13 24 24 19 29 30 29 30 30 20 31 32 31 32 32 21 22 22 16 33 34 33 34 34 17 35 36 35 36 36 23 37 37 25 38 38 24 26 26 23 25 25 24 39 39 4 5 23 5 23 23 40 41 42 41 42 42 43 44 45 44 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="80">106.2633 104.5994 98.4832 120.4458 111.9077 112.202 105.41 105.3252 98.1669 119.7913 112.3282 112.8207 117.1659 115.9064 115.9425 121.8505 122.0903 124.8533 117.4947 117.6509 112.7413 109.9015 109.107 108.8073 109.9809 106.0869 112.1483 110.3787 109.5231 108.6909 110.3867 105.5005 120.5044 121.0366 118.454 105.4978 110.1516 107.3861 112.6402 111.013 109.9387 104.7591 108.7464 108.5546 112.9469 111.4026 110.1804 120.5199 118.513 120.9408 120.3884 119.7231 119.8856 120.3876 120.143 119.4694 122.0071 118.5368 119.4554 120.7812 120.5915 118.6267 103.1992 103.2204 115.2003 105.4332 114.1901 114.2583 113.2318 113.5358 113.7129 104.6413 105.2437 105.6082 113.711 113.763 113.4483 105.6 104.6375 104.753</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="98">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">8 9 27 6 6 6 8 8 8 9 9 9 10 11 28 7 7 7 10 10 10 11 11 11 1 1 1 2 2 2 17 17 17 18 18 18 16 16 16 18 18 18 16 16 17 17 12 12 13 13 14 14 14 29 29 29 30 30 30 14 14 14 31 31 31 32 32 32 14 14 22 22 14 14 21 21 18 18 37 37 18 18 38 38 21 21 26 26 21 21 21 24 24 24 15 15 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 7 7 7 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">6 6 6 27 27 27 27 27 27 27 27 27 7 7 7 28 28 28 28 28 28 28 28 28 19 19 19 20 20 20 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 24 24 24 24 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 26 26 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="98">19 19 19 40 41 42 40 41 42 40 41 42 20 20 20 43 44 45 43 44 45 43 44 45 16 33 34 17 35 36 19 29 30 19 29 30 20 31 32 20 31 32 21 22 21 22 23 25 23 25 6 33 34 6 33 34 6 33 34 7 35 36 7 35 36 7 35 36 23 37 23 37 25 38 25 38 24 26 24 26 24 39 24 39 15 25 15 25 3 4 5 3 4 5 22 39 22 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="98">95.6327 -32.7888 -148.4882 12.7834 131.9267 -107.2865 124.2014 -116.6553 4.1315 -96.8579 22.2854 143.0723 69.2728 -58.31 -174.7716 98.3649 -140.6848 -21.0641 -151.2 -30.2497 89.3711 -12.1267 108.8236 -131.5557 158.2985 36.4773 -83.2284 -178.081 60.9096 -58.9709 -85.2787 153.1534 37.2224 90.8712 -30.6968 -146.6277 -96.6672 141.9805 26.2465 87.193 -34.1592 -149.8933 175.2072 -3.962 -8.8797 171.9511 -2.1495 177.5597 177.4998 -2.7911 -85.4552 34.7438 158.5249 36.7308 156.9298 -79.2891 152.5353 -87.2657 36.5154 -106.6436 11.5495 136.1822 15.6732 133.8663 -101.501 130.9317 -110.8752 13.7575 -179.8821 -1.7346 -0.6917 177.4557 179.0689 -1.5495 -0.117 179.2646 0.5232 -179.5554 -177.5789 2.3425 1.0922 -179.1852 -178.2883 1.4343 -179.848 0.4455 0.2301 -179.4764 0.9404 120.1518 -118.3536 -179.1374 -59.926 61.5685 179.0199 -0.7081 -1.2634 179.0087</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">233</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">270</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">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 22155 NPrTT= 112265 LenC2= 17623 LenP2D= 52587.</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= 330 RedAO= T EigKep= 2.91D-04 NBF= 330</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330</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 36 out of a maximum of 233</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="129">0.00086 0.00119 0.00147 0.00375 0.00444 0.00648 0.00879 0.00970 0.01150 0.01224 0.01256 0.01496 0.01518 0.01678 0.01918 0.02017 0.02043 0.02085 0.02150 0.02230 0.02978 0.03426 0.04424 0.04851 0.05114 0.05331 0.05408 0.05863 0.05981 0.06325 0.06499 0.06944 0.07034 0.07058 0.07069 0.07994 0.08363 0.09391 0.09631 0.09759 0.09869 0.10757 0.10839 0.10995 0.11095 0.11332 0.12050 0.13219 0.13330 0.13799 0.14188 0.15643 0.15740 0.15902 0.15975 0.16008 0.16026 0.16055 0.16074 0.16162 0.16206 0.18337 0.18750 0.19389 0.21638 0.22323 0.22458 0.23006 0.23627 0.23814 0.24614 0.24809 0.24927 0.24952 0.25060 0.25206 0.26450 0.27062 0.27685 0.27865 0.28085 0.28846 0.29561 0.31231 0.31756 0.32126 0.32195 0.32411 0.32637 0.32719 0.32806 0.32822 0.32945 0.32978 0.33063 0.33087 0.33218 0.33270 0.33295 0.33345 0.33879 0.33973 0.34073 0.34316 0.34448 0.35009 0.36363 0.37336 0.38148 0.39446 0.40313 0.41952 0.42248 0.42679 0.44377 0.47400 0.49208 0.51642 0.54812 0.56283 0.56905 0.61062 0.74498 0.76705 0.93421 0.94050 1.00321 1.00936 1.03728</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.62829704D-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">0.00102615 0.00000113 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000046 0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="223">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="223">3.59297 3.04834 3.06894 3.57979 3.57611 3.05280 3.06225 3.58450 2.71285 2.65437 2.66542 2.78601 2.78126 2.44075 2.45195 2.78529 2.78964 2.63281 2.77927 2.92080 2.08176 2.09604 2.91552 2.08208 2.09029 2.70886 2.70727 2.09474 2.08954 2.09462 2.09345 2.65356 2.06082 2.64234 2.06300 2.69961 2.87552 2.67363 2.06611 2.07386 2.07656 2.07507 2.07366 2.07618 2.07421 1.92925 1.86291 1.65723 2.08412 1.92927 1.95175 1.91703 1.87827 1.63595 2.09139 1.93769 1.94751 1.97247 1.97825 2.02440 2.12505 2.13295 2.16031 2.06898 2.05338 1.99714 1.91530 1.89552 1.92152 1.87348 1.85488 2.01534 1.92033 1.88549 1.92224 1.87198 1.83914 2.10435 2.13023 2.04844 1.92531 1.92436 1.87198 1.92006 1.92821 1.89316 1.86436 1.92371 1.92225 1.94262 1.89910 1.91127 2.13593 2.07488 2.06903 2.10169 2.10643 2.07374 2.07652 2.03333 2.17025 2.16668 2.03426 2.08140 2.12152 2.10829 2.05308 1.82455 1.82046 1.93175 1.89427 2.00187 1.97632 1.85284 1.84800 1.84316 1.97625 1.96488 1.96549 1.84695 1.84628 1.85266 1.97145 1.95980 1.97378 1.60892 -0.68304 -2.68262 1.04448 -3.13342 -1.04529 3.03609 -1.14180 0.94632 -0.87971 1.22557 -2.96949 1.36765 -0.93648 -2.92700 1.16785 -3.01934 -0.91786 3.13863 -1.04857 1.05292 -0.76262 1.33336 -2.84834 2.01525 -0.10893 -2.16705 3.00298 0.89021 -1.22054 -1.36287 2.75043 0.72961 1.73712 -0.43276 -2.45359 -1.49675 2.59754 0.59834 1.68665 -0.50224 -2.50144 2.89317 -0.22821 -0.29263 2.86918 0.30173 -2.79525 -2.87286 0.31335 -1.09915 1.02757 3.11726 1.06742 -3.08905 -0.99936 3.07929 -1.07718 1.01251 -1.26900 0.83170 2.93941 0.91891 3.01961 -1.15587 2.91173 -1.27076 0.83695 3.12797 -0.10279 -0.03291 3.01951 -3.14031 -0.05461 0.02088 3.10658 0.00940 3.07028 -3.04331 0.01757 0.01434 3.12942 -3.07240 0.04268 -3.06945 0.02640 0.15964 -3.02770 -0.20365 1.85526 -2.24061 2.85242 -1.37186 0.81545 3.06070 -0.05519 -0.03857 3.12873</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000076 0.000010 0.004700 0.001026</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.353718e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 1 1 2 2 2 2 3 4 5 6 7 12 13 14 14 14 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">6 8 9 27 7 10 11 28 26 26 26 19 20 15 15 16 17 18 24 19 29 30 20 31 32 21 22 33 34 35 36 23 37 25 38 24 26 25 39 40 41 42 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.9013 1.6131 1.624 1.8943 1.8924 1.6155 1.6205 1.8968 1.4356 1.4046 1.4105 1.4743 1.4718 1.2916 1.2975 1.4739 1.4762 1.3932 1.4707 1.5456 1.1016 1.1092 1.5428 1.1018 1.1061 1.4335 1.4326 1.1085 1.1057 1.1084 1.1078 1.4042 1.0905 1.3983 1.0917 1.4286 1.5217 1.4148 1.0933 1.0974 1.0989 1.0981 1.0973 1.0987 1.0976</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="80">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">6 6 6 8 8 9 7 7 7 10 10 11 1 2 16 16 17 12 12 13 14 14 14 19 19 29 14 14 14 20 20 31 14 14 21 6 6 6 16 16 33 7 7 7 17 17 35 18 18 23 18 18 25 21 21 24 15 15 23 22 22 24 3 3 3 4 4 5 1 1 1 40 40 41 2 2 2 43 43 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 1 1 1 1 1 2 2 2 2 2 2 6 7 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">8 9 27 9 27 27 10 11 28 11 28 28 19 20 17 18 18 13 24 24 19 29 30 29 30 30 20 31 32 31 32 32 21 22 22 16 33 34 33 34 34 17 35 36 35 36 36 23 37 37 25 38 38 24 26 26 23 25 25 24 39 39 4 5 23 5 23 23 40 41 42 41 42 42 43 44 45 44 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="80">110.5376 106.7371 94.9524 119.4114 110.5393 111.8269 109.8378 107.6169 93.7328 119.8278 111.0217 111.5839 113.014 113.3455 115.9897 121.7566 122.209 123.7768 118.5439 117.6501 114.4276 109.7386 108.6053 110.0951 107.3424 106.277 115.4707 110.0268 108.0304 110.136 107.2563 105.3751 120.5705 122.053 117.3669 110.3122 110.2575 107.2567 110.0112 110.478 108.4702 106.82 110.2202 110.1368 111.3039 108.8107 109.5079 122.3798 118.882 118.5465 120.4182 120.6895 118.8165 118.9756 116.5012 124.3462 124.1415 116.5545 119.2557 121.5543 120.7963 117.6328 104.5388 104.3047 110.681 108.5335 114.6986 113.2346 106.16 105.8825 105.6055 113.2306 112.5792 112.6143 105.8226 105.7841 106.1499 112.956 112.2882 113.0892</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="97">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">8 9 27 6 6 6 8 8 8 9 9 9 10 11 28 7 7 7 10 10 10 11 11 11 1 1 1 2 2 2 17 17 17 18 18 18 16 16 16 18 18 18 16 16 17 17 12 12 13 13 14 14 14 29 29 29 30 30 30 14 14 14 31 31 31 32 32 32 14 14 22 22 14 14 21 21 18 18 37 37 18 18 38 38 21 21 26 26 21 21 21 24 24 24 15 15 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 7 7 7 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">6 6 6 27 27 27 27 27 27 27 27 27 7 7 7 28 28 28 28 28 28 28 28 28 19 19 19 20 20 20 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 24 24 24 24 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 26 26 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="97">19 19 19 40 41 42 40 41 42 40 41 42 20 20 20 43 44 45 43 44 45 43 44 45 16 33 34 17 35 36 19 29 30 19 29 30 20 31 32 20 31 32 21 22 21 22 23 25 23 25 6 33 34 6 33 34 6 33 34 7 35 36 7 35 36 7 35 36 23 37 23 37 25 38 25 38 24 26 24 26 24 39 24 39 15 25 15 25 3 4 5 3 4 5 22 39 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="97">92.1846 -39.1356 -153.703 59.8443 -179.5315 -59.8908 173.9554 -65.4204 54.2203 -50.4039 70.2203 -170.139 78.3606 -53.6565 -167.7045 66.9131 -172.9957 -52.5894 179.8303 -60.0786 60.3277 -43.695 76.3961 -163.1976 115.4652 -6.2411 -124.1627 172.0579 51.0052 -69.9318 -78.0866 157.5883 41.8038 99.5295 -24.7956 -140.5801 -85.7577 148.8282 34.2824 96.638 -28.7761 -143.3219 165.7665 -13.0753 -16.7662 164.392 17.2877 -160.1558 -164.6028 17.9538 -62.9768 58.8753 178.6056 61.1585 -176.9894 -57.2591 176.4301 -61.7179 58.0125 -72.7081 47.6528 168.4158 52.6497 173.0107 -66.2263 166.8296 -72.8095 47.9536 179.2197 -5.8893 -1.8856 173.0054 -179.9266 -3.1288 1.1963 177.9941 0.5385 175.9143 -174.3689 1.0069 0.8217 179.3028 -176.0355 2.4457 -175.8664 1.5123 9.1468 -173.4744 -11.6682 106.2986 -128.3777 163.4314 -78.6018 46.7219 175.3651 -3.1622 -2.2097</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="S"
                                 id="a1"
                                 x3="4.068901"
                                 y3="-2.72012"
                                 z3="-0.265369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-4.784425"
                                 y3="-0.6297"
                                 z3="1.084314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-1.71325"
                                 y3="2.63496"
                                 z3="1.572851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="0.032518"
                                 y3="3.772807"
                                 z3="1.263646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-1.564792"
                                 y3="3.845305"
                                 z3="-0.145249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.573349"
                                 y3="-2.747455"
                                 z3="-1.09007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.109571"
                                 y3="-0.947345"
                                 z3="1.21549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.896491"
                                 y3="-3.699246"
                                 z3="-0.903156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.719001"
                                 y3="-2.854378"
                                 z3="1.125731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-5.428538"
                                 y3="-1.650633"
                                 z3="1.862263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-5.043834"
                                 y3="-0.53633"
                                 z3="-0.325264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="0.569126"
                                 y3="4.4178"
                                 z3="-0.915836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.966134"
                                 y3="3.661921"
                                 z3="-2.388011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-0.301744"
                                 y3="-1.843296"
                                 z3="-0.300845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="1.114647"
                                 y3="3.510669"
                                 z3="-1.524259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.218051"
                                 y3="-2.984469"
                                 z3="-1.093107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.138485"
                                 y3="-2.19543"
                                 z3="0.872394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.042756"
                                 y3="-0.534424"
                                 z3="-0.59229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.528186"
                                 y3="-3.554002"
                                 z3="-0.525684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.641219"
                                 y3="-2.134526"
                                 z3="0.551954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.554623"
                                 y3="0.551478"
                                 z3="0.125183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.982122"
                                 y3="-0.233718"
                                 z3="-1.619712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.213261"
                                 y3="1.85638"
                                 z3="-0.16672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.724165"
                                 y3="2.139499"
                                 z3="-1.187221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.301615"
                                 y3="1.077394"
                                 z3="-1.91212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.845764"
                                 y3="3.003193"
                                 z3="0.607872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.550838"
                                 y3="-1.109856"
                                 z3="-0.664849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.805148"
                                 y3="0.904457"
                                 z3="1.871195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.391995"
                                 y3="-2.665284"
                                 z3="-2.152602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.557739"
                                 y3="-3.782996"
                                 z3="-1.134663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.92481"
                                 y3="-1.501282"
                                 z3="1.7269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.860462"
                                 y3="-3.209888"
                                 z3="1.236544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.568168"
                                 y3="-3.510911"
                                 z3="0.582629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.690824"
                                 y3="-4.594683"
                                 z3="-0.869464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.848369"
                                 y3="-2.041431"
                                 z3="-0.533258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.17951"
                                 y3="-3.007823"
                                 z3="0.97026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.309823"
                                 y3="0.322943"
                                 z3="0.887857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.460334"
                                 y3="-1.048006"
                                 z3="-2.173066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.015519"
                                 y3="1.313545"
                                 z3="-2.712671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.73288"
                                 y3="-0.504593"
                                 z3="-1.099382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.898889"
                                 y3="-0.525415"
                                 z3="0.204523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.370536"
                                 y3="-1.061943"
                                 z3="-1.40225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.801128"
                                 y3="1.762005"
                                 z3="1.173524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.681068"
                                 y3="1.057341"
                                 z3="2.524148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.931381"
                                 y3="1.074183"
                                 z3="2.527736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                        </bondArray>
                        <formula concise="C13H17F3N2O8S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">433.2729095999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H17F3N2O8S2/c1-27(21,22)25-7-5-17(6-8-26-28(2,23)24)10-3-4-12(18(19)20)11(9-10)13(14,15)16/h3-4,9H,5-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,22,25,16,17,19,20,21,18,23,24,26,3,4,5,14,15,12,13,8,9,10,11,6,7,1,2/E:(1,2)(5,6)(7,8)(14,15,16)(19,20)(21,22,23,24)(25,26)(27,28)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:45SSFFFOOO1O1O1O1O1O1NNCCC3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s1;s1;s2;s2;;;;s12s13;s14;s14;s14;s6s16;s7s17;s18;s18;s21;s15s23;s22s24;s3s4s5s23;s1;s2;s16;s16;s17;s17;s19;s19;s20;s20;s21;s22;s25;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 9.196352 0.000000 8.092540 4.508746 0.000000 7.796690 6.528183 2.106658 0.000000 8.652036 5.648321 2.106856 2.131112 0.000000 1.708085 7.959251 7.378108 7.383063 7.841006 0.000000 7.540964 1.709749 3.861389 5.670527 5.216076 6.391524 0.000000 1.431910 10.348540 9.483747 9.175230 9.962071 2.517505 8.726892 0.000000 1.440699 8.789719 7.735768 7.584771 8.626680 2.496743 7.090432 2.493325 0.000000 9.791423 1.436103 5.679210 7.719791 7.011703 8.599389 2.508094 10.883500 9.255752 0.000000 9.370937 1.436287 4.975210 6.845630 5.597755 7.968405 2.506837 10.447395 9.179652 2.484943 0.000000 7.976305 7.624852 3.818550 2.335403 2.339906 7.442321 6.845447 9.198515 8.183782 8.973053 7.509827 0.000000 7.046821 8.720384 5.502812 4.133493 4.187010 6.567607 7.745536 8.060928 7.607962 10.048345 8.427330 2.165706 0.000000 4.457871 4.846226 5.055478 5.839518 5.829209 3.115532 3.314497 5.552385 4.384495 5.567780 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11.918302 1.759270 0.000000 9.284540 2.390475 2.875402 4.959132 4.519370 8.366896 2.546358 10.606035 8.713642 3.179458 3.459901 6.579706 8.101953 5.448561 6.915022 6.841122 4.607689 5.302447 7.781410 3.982969 4.177077 6.561588 4.657933 6.050613 6.862695 4.114364 9.322589 1.106039 7.387879 6.956063 4.039038 5.426876 7.419674 8.676762 4.499961 4.433262 3.182158 7.461355 7.929992 8.624930 9.269827 10.321506 1.750271 1.749772 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1660139 0.1030376 0.0699098</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="111">-18.81769 -18.81685 -18.78885 -18.78667 -18.78643 -18.78460 -18.78120 -18.78088 -14.21760 -14.07046 -10.15801 -9.99419 -9.98964 -9.98816 -9.98309 -9.98207 -9.97492 -9.97040 -9.96275 -9.95941 -9.94647 -9.94280 -9.93793 -7.96992 -7.96649 -5.98950 -5.98700 -5.98593 -5.98534 -5.98360 -5.98201 -1.24351 -1.16823 -1.14191 -1.13856 -1.13680 -1.13273 -1.01016 -1.00442 -0.99788 -0.98963 -0.98801 -0.91750 -0.83691 -0.78809 -0.78565 -0.76054 -0.74920 -0.73790 -0.71063 -0.67062 -0.65031 -0.63958 -0.60656 -0.59680 -0.58051 -0.57820 -0.56428 -0.54939 -0.54632 -0.54208 -0.53378 -0.52279 -0.50165 -0.50071 -0.49199 -0.48808 -0.48738 -0.48241 -0.46457 -0.46101 -0.45568 -0.44913 -0.44660 -0.43332 -0.42635 -0.42480 -0.42092 -0.41629 -0.41201 -0.40836 -0.40748 -0.40513 -0.40069 -0.39861 -0.39435 -0.38947 -0.38244 -0.37462 -0.36671 -0.36155 -0.35896 -0.35626 -0.34291 -0.33366 -0.31413 -0.30894 -0.30693 -0.30556 -0.30350 -0.29951 -0.29380 -0.29057 -0.28832 -0.27815 -0.27128 -0.26564 -0.26468 -0.25624 -0.23320 -0.21283</array>
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                             rows="330">0.74093 1.22756 0.97446 1.00725 1.18419 0.28950 1.79842 1.80090 1.80011 0.20870 0.20769 0.20775 0.72602 0.76557 0.74917 0.40463 0.37298 0.26057 0.74093 1.22755 0.97446 1.00722 1.18675 0.28523 1.79737 1.80089 1.80113 0.20918 0.20768 0.20736 0.71064 0.76513 0.76322 0.44190 0.37607 0.23542 1.13093 0.86129 1.02529 0.89767 1.28720 1.40692 1.25740 0.41225 0.48439 0.39109 1.13096 0.86126 1.02868 0.89944 1.30373 1.30477 1.33905 0.40577 0.41110 0.43434 1.13095 0.86126 1.02867 0.89930 1.32483 1.28402 1.33887 0.42532 0.39746 0.42857 1.13241 0.85931 0.93678 0.95395 0.98729 1.24584 1.19136 0.26716 0.46539 0.46459 1.13242 0.85930 0.93709 0.95827 1.01786 1.13325 1.26905 0.34752 0.37423 0.48685 1.13255 0.85900 0.96334 1.00672 1.12262 1.12098 1.16802 0.38038 0.36101 0.40553 1.13253 0.85905 0.95855 1.01870 1.18576 1.25523 0.97346 0.44122 0.47340 0.26536 1.13254 0.85902 0.96048 1.01266 1.15191 1.09742 1.16367 0.40462 0.35964 0.39843 1.13253 0.85903 0.96014 1.01501 1.19488 1.25464 0.96408 0.44003 0.46954 0.25590 1.13260 0.85888 0.98198 0.92211 1.11974 1.12852 1.10611 0.32272 0.28998 0.30854 1.13258 0.85896 0.97962 0.90414 0.99366 1.36613 0.99592 0.27136 0.42981 0.26774 1.15911 0.83111 0.80921 0.73460 1.12115 0.94687 1.02077 0.33273 0.04164 0.16662 1.15946 0.83053 0.89791 0.55349 0.98783 1.01992 0.98613 0.18107 0.17808 0.17392 1.17432 0.81418 0.73101 0.66875 0.89476 0.83878 0.89947 0.13246 0.14057 0.15877 1.17431 0.81417 0.73132 0.67260 0.84008 0.95902 0.83644 0.06743 0.26044 0.10887 1.17440 0.81400 0.77039 0.29634 0.85006 0.85325 0.87319 0.00107 -0.10860 -0.02356 1.17439 0.81419 0.74757 0.61073 0.76881 0.88164 0.94937 0.00598 0.11677 0.15621 1.17439 0.81419 0.74834 0.60783 0.88085 0.78756 0.93179 0.05546 0.05571 0.16215 1.17425 0.81387 0.74206 0.61821 0.87342 0.90385 0.88135 0.20885 0.08036 0.23147 1.17428 0.81402 0.74873 0.54034 0.84419 0.94951 0.85875 0.17870 0.07495 0.14946 1.17426 0.81382 0.75331 0.42011 0.85609 0.92104 0.86311 0.06830 -0.06943 0.04049 1.17426 0.81387 0.75620 0.38242 0.89581 0.81257 0.90487 0.04150 -0.01620 -0.01937 1.17436 0.81396 0.75213 0.57395 0.83979 0.92458 0.86343 0.20767 0.11716 0.17630 1.17462 0.81370 0.81766 0.26952 0.75847 0.84582 0.77451 0.09132 0.10956 0.09476 1.17401 0.81428 0.72763 0.80825 0.98430 0.84955 0.98384 0.21238 0.08810 0.21036 1.17401 0.81432 0.73055 0.78814 0.99469 0.86240 0.96218 0.22073 0.09634 0.19057 0.50483 0.24197 0.50924 0.24561 0.50183 0.22992 0.51031 0.24277 0.50533 0.23760 0.51320 0.25257 0.50819 0.23311 0.51245 0.24552 0.50408 0.18048 0.51037 0.20899 0.50505 0.20518 0.49300 0.18286 0.49306 0.20237 0.49387 0.20441 0.49174 0.20410 0.49385 0.20743 0.49128 0.19353</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.2778 -4.6668 1.0459</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7906</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-190.8576 -211.4461 -181.7179</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0252 -9.1519 13.7635</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.8163 -16.7723 12.9560 0.0252 -9.1519 13.7635</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">163.6656 -48.0938 41.5146 -91.9222 231.6159 47.4375 7.0929 36.7592 40.5687 -23.1192</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10189.9984 -7293.5097 -1601.0926 600.5786 915.4562 1024.8742 264.3934 1075.2584 207.1201 -3356.6519 -1969.5374 -1508.1864 248.2628 525.3728 176.9106</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="S"
                                 id="a1"
                                 x3="3.515418"
                                 y3="-2.637024"
                                 z3="0.091487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-4.585825"
                                 y3="-0.908362"
                                 z3="1.26233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-1.632649"
                                 y3="2.344675"
                                 z3="1.798264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="0.269838"
                                 y3="3.537394"
                                 z3="1.86335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-1.344674"
                                 y3="4.009943"
                                 z3="0.31675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.418566"
                                 y3="-2.793264"
                                 z3="-1.45367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.694472"
                                 y3="-0.970721"
                                 z3="1.254538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.67855"
                                 y3="-3.754607"
                                 z3="0.075187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.515255"
                                 y3="-2.545437"
                                 z3="1.367692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-5.139959"
                                 y3="-1.262817"
                                 z3="2.737813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-5.109582"
                                 y3="-1.750578"
                                 z3="-0.019186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.157306"
                                 y3="4.554126"
                                 z3="-0.549995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.531883"
                                 y3="3.909732"
                                 z3="-2.708609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-0.205116"
                                 y3="-1.771057"
                                 z3="-0.353516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="1.14182"
                                 y3="3.672767"
                                 z3="-1.494009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.058317"
                                 y3="-2.833435"
                                 z3="-1.364564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.63223"
                                 y3="-2.210667"
                                 z3="0.989438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.092511"
                                 y3="-0.440395"
                                 z3="-0.639559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.243341"
                                 y3="-3.657705"
                                 z3="-1.241252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.156296"
                                 y3="-2.33915"
                                 z3="1.191995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.336703"
                                 y3="0.6078"
                                 z3="0.239012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.809331"
                                 y3="-0.05836"
                                 z3="-1.819657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.044143"
                                 y3="1.959545"
                                 z3="-0.003846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.698265"
                                 y3="2.307599"
                                 z3="-1.173679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.091035"
                                 y3="1.287748"
                                 z3="-2.072211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.646039"
                                 y3="2.968832"
                                 z3="0.962854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.216906"
                                 y3="-0.940793"
                                 z3="-0.376761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.649091"
                                 y3="0.960242"
                                 z3="0.942471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.137485"
                                 y3="-2.399758"
                                 z3="-2.374128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.907665"
                                 y3="-3.539382"
                                 z3="-1.261984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.201975"
                                 y3="-1.54851"
                                 z3="1.75779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.190741"
                                 y3="-3.206792"
                                 z3="1.180118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.295284"
                                 y3="-4.137699"
                                 z3="-0.243425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.274572"
                                 y3="-4.449184"
                                 z3="-2.01277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.627512"
                                 y3="-2.898442"
                                 z3="0.359072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.346434"
                                 y3="-2.867747"
                                 z3="2.146808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.981788"
                                 y3="0.357494"
                                 z3="1.081914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.189792"
                                 y3="-0.814016"
                                 z3="-2.5096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.647485"
                                 y3="1.585242"
                                 z3="-2.965101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.35609"
                                 y3="-0.264125"
                                 z3="-0.450812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.912834"
                                 y3="-0.670197"
                                 z3="0.429452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.723012"
                                 y3="-1.086197"
                                 z3="-1.340344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.254686"
                                 y3="1.103761"
                                 z3="-0.071427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.706536"
                                 y3="1.243649"
                                 z3="1.035014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.011077"
                                 y3="1.422569"
                                 z3="1.706648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                        </bondArray>
                        <formula concise="C13H17F3N2O8S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">433.2729095999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H17F3N2O8S2/c1-27(21,22)25-7-5-17(6-8-26-28(2,23)24)10-3-4-12(18(19)20)11(9-10)13(14,15)16/h3-4,9H,5-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,22,25,16,17,19,20,21,18,23,24,26,3,4,5,14,15,12,13,8,9,10,11,6,7,1,2/E:(1,2)(5,6)(7,8)(14,15,16)(19,20)(21,22,23,24)(25,26)(27,28)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:45SSFFFOOO1O1O1O1O1O1NNCCC3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s1;s1;s2;s2;;;;s12s13;s14;s14;s14;s6s16;s7s17;s18;s18;s21;s15s23;s22s24;s3s4s5s23;s1;s2;s16;s16;s17;s17;s19;s19;s20;s20;s21;s22;s25;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 8.365959 0.000000 7.364306 4.426140 0.000000 7.196994 6.610857 2.246391 0.000000 8.237318 5.965643 2.247427 2.285153 0.000000 1.901317 7.745386 7.306561 7.463034 7.973706 0.000000 6.533910 1.892396 3.523486 5.429630 5.244846 6.066236 0.000000 1.613114 9.764173 8.944354 8.706753 9.829843 2.892942 7.968836 0.000000 1.624011 7.288104 6.426795 6.502954 7.679618 2.833876 5.443693 2.795086 0.000000 9.154618 1.615474 5.118396 7.285095 6.933089 8.777363 2.875036 10.473859 7.881920 0.000000 8.671139 1.620473 5.671268 7.774622 6.889919 7.734207 2.839596 9.991625 7.790595 2.799979 0.000000 7.595053 8.130611 4.263783 2.765064 2.703199 7.509431 6.972551 9.045721 7.478325 9.181615 8.905332 0.000000 7.391546 8.741209 5.724995 4.757542 4.175814 6.876862 7.575449 8.740316 7.697561 10.046504 9.131328 2.283674 0.000000 3.845816 4.748243 4.858730 5.772324 5.930245 3.023070 3.069734 5.288521 3.310988 5.845280 4.915891 6.473233 6.390226 0.000000 6.925404 7.835180 4.505615 3.471389 3.094380 6.590998 6.620697 8.374767 6.981527 9.040412 8.406414 1.291587 1.297519 5.722777 0.000000 3.863967 5.577168 6.268558 7.149446 7.163333 2.478811 4.156767 5.035807 3.764497 6.717099 5.338342 7.531090 7.057300 1.473911 6.617231 0.000000 4.265100 4.171496 4.733516 5.883677 6.297306 3.951652 2.420864 5.605711 3.187760 4.926952 4.612557 7.164825 7.471159 1.476215 6.627937 2.501708 0.000000 4.132300 5.071784 4.083597 4.703063 4.773419 3.407243 3.411176 5.703212 3.785492 6.281860 5.400297 5.107548 5.027560 1.393221 4.330038 2.504999 2.512517 0.000000 2.824946 6.914187 7.317003 7.896563 8.241239 1.474291 5.381006 3.680091 3.108295 7.893983 6.744643 8.241324 7.713786 2.538807 7.335531 1.545620 3.253869 3.469514 0.000000 5.785169 2.820410 4.751840 6.393012 6.460322 5.304256 1.471782 7.068656 4.679403 3.528497 3.245809 7.844217 8.238076 2.553123 7.364464 3.343924 1.542826 3.466553 4.383698 0.000000 5.038797 4.626118 2.669734 3.404245 3.549172 4.692964 3.013652 6.649075 4.398919 5.728393 5.330008 4.292794 4.804460 2.455069 3.818823 3.806711 2.931592 1.433465 4.783540 3.592159 0.000000 4.198200 6.271272 4.982689 5.175426 5.074944 3.194258 4.749707 5.676578 4.388043 7.590475 6.413956 4.796681 4.130141 2.472247 3.760040 2.942952 3.821197 1.432625 3.671267 4.802811 2.448526 0.000000 5.814466 5.518601 2.432956 2.464674 2.449141 5.545820 4.146592 7.413610 5.359711 6.623266 6.278846 2.910947 3.688201 3.750409 2.561684 4.982409 4.327023 2.486466 5.894258 4.936598 1.404202 2.845615 0.000000 5.829777 6.648168 3.777166 3.304466 3.048434 5.390420 5.306061 7.358851 5.771653 7.882417 7.178631 2.376255 2.370181 4.257252 1.470726 5.199912 5.183051 2.864209 5.990536 5.944510 2.440527 2.455073 1.428573 0.000000 5.095396 6.940375 4.849343 4.606942 4.364649 4.335849 5.522500 6.550338 5.343655 8.274479 7.203748 3.604270 2.733888 3.740349 2.454630 4.336580 4.958049 2.456832 5.017091 5.861279 2.800450 1.398266 2.453176 1.414823 0.000000 7.035810 5.535723 1.435577 1.404630 1.410480 6.959392 4.449858 8.622287 6.369053 6.422823 6.569661 2.837943 4.371301 4.939007 3.118996 6.279219 5.179586 3.838751 7.234558 5.523410 2.488797 4.361692 1.521660 2.609436 3.880089 0.000000 1.894345 8.954091 7.052824 6.375861 7.478096 2.797394 7.101351 2.887027 2.917810 9.866874 9.368404 6.291685 6.014520 4.499351 5.655911 4.778638 5.195498 4.162944 4.119593 6.710745 4.848986 3.804235 5.167936 4.854685 4.196667 6.381847 0.000000 8.962349 1.896838 3.427529 5.628996 4.539975 8.353567 2.765238 10.487463 7.987394 2.899344 2.912968 6.989828 7.761077 5.374801 6.843162 6.386673 5.117816 5.191087 7.798387 4.142738 4.383579 6.201715 4.806211 5.906579 6.491889 4.478758 9.162980 0.000000 4.413531 5.935976 6.492612 7.305608 7.055664 2.745084 4.663427 5.570365 4.589060 7.242191 5.539759 7.304824 6.535160 2.117242 6.267917 1.101619 3.405012 2.626925 2.184610 4.098354 3.989185 2.585739 4.962909 4.929377 3.898476 6.341596 5.007872 6.530239 0.000000 4.712727 5.179121 6.671795 7.825278 7.725004 3.414271 4.015418 5.748056 4.429391 6.252475 4.732914 8.383073 7.970785 2.108521 7.501287 1.109178 2.628736 3.315341 2.154357 3.003607 4.447258 3.921300 5.706730 6.064156 5.287008 6.882965 5.813563 6.253360 1.768837 0.000000 4.216686 4.457960 4.147934 5.108833 5.854806 4.327831 2.607612 5.614049 2.920511 5.042395 5.223321 6.664510 7.262740 2.123005 6.296167 3.379462 1.101787 2.657428 3.941052 2.182797 2.640930 4.005174 3.928705 4.926817 4.938132 4.608199 4.944911 5.170631 4.219186 3.685187 0.000000 3.904532 4.960473 5.768880 6.794334 7.359227 3.730460 3.357710 5.023045 2.791951 5.540777 5.268195 8.064885 8.290630 2.100851 7.500333 2.575333 1.106136 3.323313 2.850079 2.148569 3.931678 4.462222 5.302291 6.061287 5.693987 6.196195 5.194803 6.107170 3.645108 2.566800 1.756055 0.000000 2.700590 6.876289 7.400165 8.024779 8.582962 2.129310 5.309594 3.419761 2.572805 7.652782 6.838928 8.698324 8.419872 2.804338 7.911440 2.188674 2.991440 3.908151 1.108491 4.148326 5.041417 4.400189 6.247226 6.539393 5.729018 7.465026 4.332881 7.920287 3.100510 2.499686 3.598686 2.258613 0.000000 3.568362 7.589990 8.314591 8.934160 9.156633 2.088871 6.207118 4.053279 4.073213 8.594602 7.212092 9.122119 8.391773 3.480655 8.139583 2.192580 4.202393 4.399246 1.105736 5.147195 5.765398 4.419624 6.844456 6.833031 5.740174 8.220100 4.862372 8.548983 2.514882 2.480640 4.981086 3.726287 1.796673 0.000000 6.154309 2.934498 5.527323 7.216472 7.026609 5.362835 2.126605 7.361532 5.252616 3.827018 2.760678 8.407854 8.547658 2.765281 7.798881 3.094497 2.202622 3.799708 4.256879 1.108428 4.189982 4.962340 5.514121 6.364980 6.104336 6.222193 7.156808 4.395063 3.730859 2.448776 3.108368 2.589797 4.157774 4.822520 0.000000 6.216018 3.104249 5.272601 6.924671 7.187159 5.972790 2.125084 7.377570 4.934261 3.275496 3.684370 8.639048 9.195142 3.469812 8.258437 4.191227 2.170197 4.427678 4.998947 1.107806 4.445012 5.795201 5.764426 6.861489 6.847223 6.193444 7.291021 4.626679 5.053448 3.760454 2.547631 2.386724 4.537411 5.737135 1.809957 0.000000 5.492990 3.824137 2.210354 3.505563 3.749339 5.283831 2.174222 7.068402 4.553898 4.760021 4.763935 4.985035 5.771048 2.682239 4.704904 4.125540 2.593491 2.180416 5.144912 2.943378 1.090538 3.435136 2.150493 3.422454 3.887220 2.635524 5.553351 3.719121 4.501057 4.548076 2.167434 3.652332 5.210407 6.145924 3.719143 3.660388 0.000000 3.936692 6.898848 6.041621 6.237289 6.138595 2.557791 5.411173 5.244010 4.448377 8.234228 6.838232 5.714723 4.740298 2.740509 4.600538 2.635704 4.184933 2.200153 3.114184 5.217676 3.450596 1.091691 3.936246 3.430855 2.149064 5.453269 3.705199 7.011229 2.072340 3.658344 4.548309 4.609259 4.024120 3.669941 5.210174 6.197163 4.357427 0.000000 5.537096 7.933687 5.833152 5.387277 5.059915 4.695775 6.571978 6.851620 6.048853 9.311502 8.090987 3.858405 2.341454 4.638669 2.603377 4.999618 5.936700 3.453881 5.533848 6.866662 3.893422 2.171628 3.430851 2.152211 1.093339 4.754304 4.436472 7.436842 4.406312 5.974208 5.962097 6.597386 6.346937 6.120481 7.030586 7.868425 4.979837 2.484633 0.000000 2.439288 8.150086 6.062317 5.415887 6.399530 2.877711 6.325883 3.769489 3.036172 9.129488 8.606012 5.297172 5.083941 3.868139 4.635770 4.369722 4.665838 3.273781 4.074910 6.114813 3.856530 2.898630 4.087306 3.768333 3.188686 5.335494 1.097437 8.217252 4.523841 5.437362 4.380342 4.888684 4.392551 4.928199 6.587793 6.785665 4.642504 3.038723 3.558249 0.000000 2.436268 9.538077 7.335287 6.427852 7.814909 3.778219 7.657818 3.113516 3.185154 10.331427 10.090457 6.508214 6.500307 5.293235 6.064782 5.710555 5.782246 4.942783 5.018131 7.303388 5.406216 4.719276 5.628047 5.403692 4.969709 6.665441 1.098871 9.713492 6.029691 6.706071 5.356976 5.748417 5.055987 5.786375 7.863005 7.776600 6.019005 4.745498 5.222307 1.833906 0.000000 2.431767 9.667470 7.875034 7.174399 8.095271 2.870086 7.859123 3.020947 3.786427 10.674304 9.943177 6.719535 6.083975 5.072407 5.957876 5.090632 5.947347 4.727547 4.327885 7.436902 5.564594 4.074689 5.812791 5.267278 4.400284 7.111588 1.098079 9.860805 5.139901 6.142376 5.836751 5.915626 4.718497 4.863494 7.759024 8.081536 6.363672 3.731607 4.385805 1.826348 1.827913 0.000000 8.625226 2.436636 3.451187 5.489740 4.130950 7.850458 2.914777 10.169953 7.824309 3.778390 2.980071 6.436125 6.950725 4.974250 6.143761 5.897730 5.023251 4.648151 7.366705 4.225294 3.961432 5.481888 4.297162 5.214969 5.710842 4.191725 8.720166 1.097334 5.876088 5.846259 5.177358 6.054987 7.635748 8.073208 4.341733 4.933038 3.549503 6.266170 6.590963 7.742025 9.351001 9.327653 0.000000 10.049592 2.436969 4.288516 6.454801 5.214799 9.407843 3.744884 11.565201 9.059013 3.082679 3.230029 7.783562 8.574230 6.425114 7.693930 7.367698 6.138645 6.266510 8.803718 5.046316 5.465623 7.231936 5.801244 6.857973 7.474207 5.346971 10.258636 1.098670 7.477365 7.154212 6.214399 7.088827 8.922937 9.509637 5.205209 5.424938 4.807361 8.022320 8.378498 9.306570 10.807430 10.947419 1.830751 0.000000 8.702711 2.441514 2.552566 4.777371 3.966866 8.312712 2.768699 10.245704 7.645455 3.090142 3.775458 6.450680 7.510318 5.378556 6.469926 6.570405 5.013123 5.080822 7.880876 4.225590 4.039658 6.153399 4.353240 5.590838 6.350552 3.777253 8.810550 1.097622 6.802032 6.562386 4.831065 6.025212 7.929491 8.732104 4.733006 4.622942 3.271280 7.058902 7.339689 7.859689 9.254571 9.584487 1.822782 1.832399 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1479460 0.1162264 0.0755725</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= 313 313 313 313 313 MxSgAt= 45 MxSgA2= 45.</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 22155 NPrTT= 112265 LenC2= 17781 LenP2D= 52910.</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= 330 RedAO= T EigKep= 3.27D-04 NBF= 330</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330</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= 314 314 314 315 315 MxSgAt= 45 MxSgA2= 45.</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">-2308.87224337653</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2309.27574263017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.403499253643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2309.69805980560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.422317175435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2307.81195532782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.886104477781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2309.79949592455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.987540596728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2309.93670895038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.137213025825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2310.01082865100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074119700626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2310.01769147904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006862828041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2310.02077740905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003085930010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2310.02126001645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000482607398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2310.02127381617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013799721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2310.02107769741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000196118758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2310.02107134255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006354862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2310.02108119726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009854706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2310.02108237606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001178802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2310.02108259270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000216642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2310.02108262579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2310.02108262723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2310.02108262746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2310.02108262742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000043</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">-2310.02108263</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">2.305781198534e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.213252012995e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.174011642192e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      349300 IEndB=      349300 NGot=   939524096 MDV=   939300667</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939300667 LenY=   939191326</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.09304961e-01 -1.83606596e+00 4.11470367e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="45">16 16 9 9 9 8 8 8 8 8 8 8 8 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041813000 0.092212038 -0.056074742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.074906515 0.074820491 0.051347853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042670808 -0.041252170 0.045454671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.052615077 0.024802886 0.044156282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.049409309 0.029713072 -0.045454442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031046428 0.019495530 -0.036297678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.047145155 0.018239595 0.019581219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.121942700 -0.135441387 -0.087944477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040675954 -0.014681298 0.190787333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.094559845 -0.137486046 0.109766186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042218462 0.016912705 -0.194744664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026420366 0.073998153 0.028879299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.069648395 0.009223571 -0.071058799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001415028 -0.012214108 0.003963179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017999209 -0.061633904 0.015357731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006001740 0.002597510 -0.004604897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009332272 0.002240321 0.000893244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002619877 -0.000182958 0.002711553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011230216 -0.017144624 0.000019069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001881219 -0.015724222 -0.003345087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005453664 -0.016687392 0.005714938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001537003 -0.012270334 -0.003532390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000803280 0.019272970 0.002071584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000225074 -0.012483724 -0.001998913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007226579 0.012725357 -0.007140390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017049123 -0.021535488 -0.020503538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021516533 0.084231248 -0.023189778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003863205 0.080340795 0.040769618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002579515 -0.004969035 0.009835868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003625585 0.003537733 0.002559503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002272003 -0.006930468 -0.007870318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000202052 0.004189126 -0.005561975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002720458 -0.001309405 -0.001654593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004467645 -0.001779308 0.002515589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003792877 -0.004377810 0.000617970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000630917 -0.001705046 -0.002014545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001288165 0.004776547 -0.002754684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000175185 0.003781785 0.001443269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002154690 0.000969662 0.002555748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002557035 -0.008888326 0.003259928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001620882 -0.009838641 0.004769582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001513875 -0.010591129 0.001170294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001069329 -0.009315056 -0.005750873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003126777 -0.010493208 -0.004511914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000481038 -0.009146007 -0.004192814</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.194744664</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.043076556</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">-2310.23458341674</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2310.23461908867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035671922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2310.23461733884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001749828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2310.23461940315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002064311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2310.23461943590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2310.23461957875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000142850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2310.23461959644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2310.23461959725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2310.23461959736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2310.23461959739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2310.23461959737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000023</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">-2310.23461960</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.301579034856e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.204877559627e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.135682869620e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      349300 IEndB=      349300 NGot=   939524096 MDV=   939300667</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939300667 LenY=   939191326</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="330">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330</array>
                     <array dataType="xsd:string" dictRef="x:label" size="330">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="330">-88.340221 -88.329105 -24.314097 -24.311870 -24.309965 -18.831208 -18.823267 -18.814028 -18.812507 -18.801050 -18.800693 -18.798903 -18.797252 -14.211813 -14.075117 -10.169321 -10.001236 -9.993884 -9.990470 -9.987779 -9.985777 -9.982924 -9.982388 -9.977203 -9.975165 -9.954080 -9.949168 -9.948294 -7.931351 -7.920178 -5.951133 -5.949781 -5.948414 -5.939909 -5.938675 -5.937253 -1.198522 -1.122346 -1.118491 -1.107978 -1.026620 -1.015643 -0.952122 -0.951942 -0.944366 -0.926456 -0.915496 -0.914374 -0.836878 -0.765645 -0.759490 -0.752470 -0.748659 -0.730832 -0.705694 -0.670795 -0.644873 -0.635618 -0.615725 -0.605535 -0.589997 -0.584073 -0.563005 -0.535153 -0.525763 -0.524456 -0.512094 -0.503590 -0.494935 -0.491049 -0.485881 -0.474868 -0.470401 -0.468500 -0.464407 -0.458385 -0.453659 -0.446704 -0.440456 -0.437162 -0.431180 -0.427617 -0.426724 -0.421375 -0.413133 -0.408592 -0.404078 -0.401846 -0.400193 -0.395441 -0.391472 -0.384629 -0.380532 -0.372901 -0.366438 -0.364578 -0.356140 -0.354225 -0.351194 -0.340457 -0.310288 -0.298115 -0.295026 -0.291153 -0.286342 -0.283810 -0.282870 -0.279753 -0.277620 -0.272556 -0.269448 -0.264920 -0.259265 -0.256954 -0.237801 -0.217101 -0.154627 -0.141377 -0.137618 -0.094827 -0.091583 -0.082414 -0.057695 -0.040405 -0.028836 -0.014517 -0.002257 0.003829 0.029657 0.029969 0.036099 0.039571 0.051301 0.054651 0.059924 0.064240 0.070718 0.082085 0.082660 0.088287 0.092711 0.102542 0.108203 0.112415 0.113439 0.119094 0.124335 0.127190 0.132106 0.136612 0.137972 0.144738 0.157557 0.163680 0.169414 0.177442 0.179521 0.184892 0.193541 0.196910 0.203599 0.208235 0.215526 0.218295 0.223159 0.226108 0.237445 0.243526 0.249675 0.259471 0.265774 0.277042 0.279115 0.289667 0.291289 0.300223 0.302191 0.310078 0.318689 0.330060 0.338846 0.340136 0.351304 0.359307 0.362485 0.366154 0.370301 0.383614 0.401657 0.403625 0.411510 0.426235 0.430874 0.435055 0.441196 0.451536 0.455669 0.466721 0.471656 0.480289 0.496938 0.499517 0.502411 0.543090 0.545966 0.547420 0.550868 0.565724 0.573751 0.585603 0.589876 0.599431 0.606808 0.622558 0.628389 0.629572 0.637790 0.644670 0.657648 0.666473 0.667258 0.676054 0.693979 0.697412 0.712148 0.719393 0.722679 0.734009 0.741882 0.743455 0.754688 0.763426 0.769504 0.783873 0.785978 0.806696 0.813354 0.819903 0.827398 0.841290 0.846903 0.865263 0.875823 0.878703 0.888206 0.902114 0.909289 0.916515 0.921970 0.929296 0.948263 0.963809 0.969199 0.994533 1.003586 1.011895 1.012692 1.024319 1.034683 1.038396 1.049975 1.059348 1.064696 1.073110 1.083214 1.088880 1.106747 1.115818 1.123904 1.138033 1.140644 1.162671 1.171727 1.179132 1.207490 1.227975 1.250352 1.280981 1.323721 1.343799 1.369155 1.383740 1.395600 1.419577 1.465011 1.499002 1.543933 1.583694 1.650720 1.660298 1.727946 1.817796 1.900691 2.196557 4.999668 5.017180 5.024230 5.030072 5.069416 5.107607 7.191190 7.196303 22.206863 22.397218 22.442054 22.469472 22.477199 22.487615 22.544959 22.550143 22.562283 22.598884 22.630645 22.703229 22.757299 31.343098 31.526647 41.359264 41.367635 41.370863 41.381278 41.451622 41.454874 41.458144 41.553215 52.908331 52.942353 53.058184 191.406727 191.413311</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="330">121.098338 121.098364 37.166710 37.166497 37.166409 29.118797 29.118736 29.118834 29.118506 29.118900 29.118665 29.116532 29.116974 22.046876 22.046529 15.965425 15.956415 15.959021 15.953842 15.953529 15.958677 15.953211 15.957321 15.957246 15.953555 15.953569 15.952023 15.953757 18.406822 18.406892 17.469548 17.475109 17.476690 17.469729 17.475265 17.476472 3.289326 3.858599 3.858296 2.520486 2.581191 2.577689 2.810826 2.560868 2.601583 2.878141 2.062334 2.804955 1.629550 1.804211 1.839438 1.810673 1.865172 1.663395 1.758796 2.088082 2.121014 2.050565 2.443345 2.203636 1.936383 1.981394 1.808086 1.691223 2.736490 2.149128 1.851336 1.751863 1.543533 2.209737 1.802939 1.910064 1.640024 1.667906 1.865832 1.762577 1.666746 1.518150 1.476658 1.314301 1.467354 1.379303 1.886536 1.947477 1.579351 1.987238 1.573546 1.850704 2.915242 1.691292 2.771974 1.653212 1.831927 2.114198 2.892525 3.053813 2.191840 1.942078 3.464577 1.911420 1.628445 2.250585 2.179969 2.183495 2.217596 2.116129 2.185045 1.615755 2.182763 2.326824 2.372174 2.454629 2.412151 2.397223 2.561073 1.813726 3.318564 3.041696 2.804208 2.471090 2.226393 3.012150 1.962887 2.623107 2.626438 2.919082 2.898810 3.057707 2.216658 3.213018 2.041884 2.087301 1.842987 2.718823 1.687481 1.485612 1.445437 1.668587 1.409134 1.596997 1.805260 2.109443 1.483630 1.315768 1.738027 1.306335 1.332741 1.621161 1.485232 1.600742 1.617139 1.707563 1.687427 1.728537 1.473412 2.679356 1.672055 1.623129 1.750993 1.643893 1.435223 1.510454 1.608929 1.676309 1.474062 1.505185 1.592435 2.152568 1.736100 1.478963 2.154970 1.793834 1.704494 1.690348 1.808680 2.092848 1.860809 2.056744 1.945132 2.178327 1.928650 2.266705 2.104178 1.926394 1.845741 1.850753 2.295133 2.557925 1.835305 2.123524 2.278955 2.344283 2.387706 2.095379 2.269174 2.223194 2.427234 1.865222 2.469420 2.158446 2.433786 2.255013 2.586411 2.286219 2.400879 2.526258 2.853742 2.517894 2.550256 2.702389 2.459216 2.499620 2.343559 2.519412 2.519676 2.522579 2.457110 2.463528 2.596232 2.452282 2.631078 2.659931 2.523900 2.613414 2.498801 2.505388 2.593327 2.689477 2.663413 2.692463 2.720109 2.754486 2.634884 2.634440 2.633971 2.733512 2.719668 2.936559 2.814443 2.832952 2.832068 3.041568 2.831484 2.967455 2.942084 2.840360 2.819055 2.951438 2.950001 2.927624 3.000246 3.044357 3.012536 2.796784 3.111248 2.973052 2.830628 3.148660 2.936064 3.008323 3.010691 2.938730 2.865114 2.802613 2.895804 2.904631 2.849556 3.083305 2.970109 3.061382 3.111027 3.031810 3.269315 3.112245 3.188471 3.325344 3.153290 3.097103 4.226049 4.468740 3.876109 4.003985 3.862340 4.333486 3.488828 3.630333 4.346889 4.634704 4.934950 5.020889 5.414032 6.259494 6.385053 6.473517 13.841487 13.864962 13.859467 13.878424 13.816420 13.800911 29.666426 29.674300 57.407476 57.391053 57.407699 57.406469 57.395335 57.395226 57.406100 57.390006 57.398823 57.388041 57.397193 57.401654 57.387708 80.067020 80.069360 105.856670 105.857131 105.857677 105.856158 105.847377 105.851590 105.848353 105.838980 135.440318 135.434757 135.431936 495.197281 495.193665</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.301579034856D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT31386.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Mar  4 00:01:56 2018</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="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">S S F F F O O O O O O O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">1.273621 1.261865 -0.154438 -0.119095 -0.119250 -0.504081 -0.515853 -0.520152 -0.563269 -0.540396 -0.545777 -0.171194 -0.199916 -0.163817 0.031654 -0.453067 -0.464687 0.499472 -0.225671 -0.218261 -0.527686 -0.332941 0.158895 0.254072 -0.443341 0.250068 -0.852703 -0.833952 0.253201 0.245148 0.268246 0.246916 0.257064 0.234232 0.258698 0.242036 0.315441 0.280641 0.289771 0.324140 0.304570 0.301717 0.304156 0.298729 0.315192</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="111">-18.83121 -18.82327 -18.81403 -18.81251 -18.80105 -18.80069 -18.79890 -18.79725 -14.21181 -14.07512 -10.16932 -10.00124 -9.99388 -9.99047 -9.98778 -9.98578 -9.98292 -9.98239 -9.97720 -9.97516 -9.95408 -9.94917 -9.94829 -7.93135 -7.92018 -5.95113 -5.94978 -5.94841 -5.93991 -5.93867 -5.93725 -1.19852 -1.12235 -1.11849 -1.10798 -1.02662 -1.01564 -0.95212 -0.95194 -0.94437 -0.92646 -0.91550 -0.91437 -0.83688 -0.76565 -0.75949 -0.75247 -0.74866 -0.73083 -0.70569 -0.67079 -0.64487 -0.63562 -0.61572 -0.60554 -0.59000 -0.58407 -0.56300 -0.53515 -0.52576 -0.52446 -0.51209 -0.50359 -0.49494 -0.49105 -0.48588 -0.47487 -0.47040 -0.46850 -0.46441 -0.45838 -0.45366 -0.44670 -0.44046 -0.43716 -0.43118 -0.42762 -0.42672 -0.42138 -0.41313 -0.40859 -0.40408 -0.40185 -0.40019 -0.39544 -0.39147 -0.38463 -0.38053 -0.37290 -0.36644 -0.36458 -0.35614 -0.35423 -0.35119 -0.34046 -0.31029 -0.29812 -0.29503 -0.29115 -0.28634 -0.28381 -0.28287 -0.27975 -0.27762 -0.27256 -0.26945 -0.26492 -0.25927 -0.25695 -0.23780 -0.21710</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="214">-0.15463 -0.14138 -0.13762 -0.09483 -0.09158 -0.08241 -0.05769 -0.04040 -0.02884 -0.01452 -0.00226 0.00383 0.02966 0.02997 0.03610 0.03957 0.05130 0.05465 0.05992 0.06424 0.07072 0.08209 0.08266 0.08829 0.09271 0.10254 0.10820 0.11241 0.11344 0.11909 0.12434 0.12719 0.13211 0.13661 0.13797 0.14474 0.15756 0.16368 0.16941 0.17744 0.17952 0.18489 0.19354 0.19691 0.20360 0.20823 0.21553 0.21830 0.22316 0.22611 0.23744 0.24353 0.24968 0.25947 0.26577 0.27704 0.27912 0.28967 0.29129 0.30022 0.30219 0.31008 0.31869 0.33006 0.33885 0.34014 0.35130 0.35931 0.36248 0.36615 0.37030 0.38361 0.40166 0.40362 0.41151 0.42624 0.43087 0.43506 0.44120 0.45154 0.45567 0.46672 0.47166 0.48029 0.49694 0.49952 0.50241 0.54309 0.54597 0.54742 0.55087 0.56572 0.57375 0.58560 0.58988 0.59943 0.60681 0.62256 0.62839 0.62957 0.63779 0.64467 0.65765 0.66647 0.66726 0.67605 0.69398 0.69741 0.71215 0.71939 0.72268 0.73401 0.74188 0.74346 0.75469 0.76343 0.76950 0.78387 0.78598 0.80670 0.81335 0.81990 0.82740 0.84129 0.84690 0.86526 0.87582 0.87870 0.88821 0.90211 0.90929 0.91651 0.92197 0.92930 0.94826 0.96381 0.96920 0.99453 1.00359 1.01190 1.01269 1.02432 1.03468 1.03840 1.04998 1.05935 1.06470 1.07311 1.08321 1.08888 1.10675 1.11582 1.12390 1.13803 1.14064 1.16267 1.17173 1.17913 1.20749 1.22797 1.25035 1.28098 1.32372 1.34380 1.36916 1.38374 1.39560 1.41958 1.46501 1.49900 1.54393 1.58369 1.65072 1.66030 1.72795 1.81780 1.90069 2.19656 4.99967 5.01718 5.02423 5.03007 5.06942 5.10761 7.19119 7.19630 22.20686 22.39722 22.44205 22.46947 22.47720 22.48762 22.54496 22.55014 22.56228 22.59888 22.63065 22.70323 22.75730 31.34310 31.52665 41.35926 41.36763 41.37086 41.38128 41.45162 41.45487 41.45814 41.55322 52.90833 52.94235 53.05818 191.40673 191.41331</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="330">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                        <matrix cols="1"
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                     </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="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">S S F F F O O O O O O O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">1.043373 1.056716 -0.188566 -0.135655 -0.147253 -0.407549 -0.441521 -0.484680 -0.520075 -0.498183 -0.519339 -0.193292 -0.218787 -0.150512 0.010311 -0.429794 -0.451771 0.471633 -0.261544 -0.223199 -0.446994 -0.353850 0.155233 0.294930 -0.418922 0.283200 -0.726251 -0.726083 0.254986 0.238777 0.280162 0.254253 0.228266 0.246759 0.227077 0.236132 0.317692 0.272792 0.292540 0.302644 0.294279 0.295776 0.288142 0.286862 0.311286</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.96000053e-01 -2.03271246e+00 -1.02957068e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
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                        id="a45"
                        x3="-4.01107717"
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">433.2729095999999</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H17F3N2O8S2/c1-27(21,22)25-7-5-17(6-8-26-28(2,23)24)10-3-4-12(18(19)20)11(9-10)13(14,15)16/h3-4,9H,5-8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,22,25,16,17,19,20,21,18,23,24,26,3,4,5,14,15,12,13,8,9,10,11,6,7,1,2/E:(1,2)(5,6)(7,8)(14,15,16)(19,20)(21,22,23,24)(25,26)(27,28)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:45SSFFFOOO1O1O1O1O1O1NNCCC3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s1;s1;s2;s2;;;;s12s13;s14;s14;s14;s6s16;s7s17;s18;s18;s21;s15s23;s22s24;s3s4s5s23;s1;s2;s16;s16;s17;s17;s19;s19;s20;s20;s21;s22;s25;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000266513</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">129</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H17F3N2O8S2)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=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="S"
                        id="a1"
                        x3="3.51542"
                        y3="-2.63702"
                        z3="0.09149"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-4.58582"
                        y3="-0.90836"
                        z3="1.26233"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-1.63265"
                        y3="2.34468"
                        z3="1.79826"/>
                  <atom elementType="F"
                        id="a4"
                        x3="0.26984"
                        y3="3.53739"
                        z3="1.86335"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-1.34467"
                        y3="4.00994"
                        z3="0.31675"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.41857"
                        y3="-2.79326"
                        z3="-1.45367"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-2.69447"
                        y3="-0.97072"
                        z3="1.25454"/>
                  <atom elementType="O"
                        id="a8"
                        x3="4.67855"
                        y3="-3.75461"
                        z3="0.07519"/>
                  <atom elementType="O"
                        id="a9"
                        x3="2.51526"
                        y3="-2.54544"
                        z3="1.36769"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-5.13996"
                        y3="-1.26282"
                        z3="2.73781"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-5.10958"
                        y3="-1.75058"
                        z3="-0.01919"/>
                  <atom elementType="O"
                        id="a12"
                        x3="1.15731"
                        y3="4.55413"
                        z3="-0.5500"/>
                  <atom elementType="O"
                        id="a13"
                        x3="1.53188"
                        y3="3.90973"
                        z3="-2.70861"/>
                  <atom elementType="N"
                        id="a14"
                        x3="-0.20512"
                        y3="-1.77106"
                        z3="-0.35352"/>
                  <atom elementType="N"
                        id="a15"
                        x3="1.14182"
                        y3="3.67277"
                        z3="-1.49401"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.05832"
                        y3="-2.83344"
                        z3="-1.36456"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.63223"
                        y3="-2.21067"
                        z3="0.98944"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.09251"
                        y3="-0.4404"
                        z3="-0.63956"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.24334"
                        y3="-3.6577"
                        z3="-1.24125"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.1563"
                        y3="-2.33915"
                        z3="1.1920"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.3367"
                        y3="0.6078"
                        z3="0.23901"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.80933"
                        y3="-0.05836"
                        z3="-1.81966"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.04414"
                        y3="1.95955"
                        z3="-0.00385"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.69827"
                        y3="2.3076"
                        z3="-1.17368"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.09103"
                        y3="1.28775"
                        z3="-2.07221"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.64604"
                        y3="2.96883"
                        z3="0.96285"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.21691"
                        y3="-0.94079"
                        z3="-0.37676"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.64909"
                        y3="0.96024"
                        z3="0.94247"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.13749"
                        y3="-2.39976"
                        z3="-2.37413"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.90767"
                        y3="-3.53938"
                        z3="-1.26198"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.20198"
                        y3="-1.54851"
                        z3="1.75779"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.19074"
                        y3="-3.20679"
                        z3="1.18012"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.29528"
                        y3="-4.1377"
                        z3="-0.24343"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.27457"
                        y3="-4.44918"
                        z3="-2.01277"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.62751"
                        y3="-2.89844"
                        z3="0.35907"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.34643"
                        y3="-2.86775"
                        z3="2.14681"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.98179"
                        y3="0.35749"
                        z3="1.08191"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.18979"
                        y3="-0.81402"
                        z3="-2.5096"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.64749"
                        y3="1.58524"
                        z3="-2.9651"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.35609"
                        y3="-0.26413"
                        z3="-0.45081"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.91283"
                        y3="-0.6702"
                        z3="0.42945"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.72301"
                        y3="-1.0862"
                        z3="-1.34034"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.25469"
                        y3="1.10376"
                        z3="-0.07143"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.70654"
                        y3="1.24365"
                        z3="1.03501"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.01108"
                        y3="1.42257"
                        z3="1.70665"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
               </bondArray>
               <formula concise="C13H17F3N2O8S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">433.2729095999999</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/C13H17F3N2O8S2/c1-27(21,22)25-7-5-17(6-8-26-28(2,23)24)10-3-4-12(18(19)20)11(9-10)13(14,15)16/h3-4,9H,5-8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,22,25,16,17,19,20,21,18,23,24,26,3,4,5,14,15,12,13,8,9,10,11,6,7,1,2/E:(1,2)(5,6)(7,8)(14,15,16)(19,20)(21,22,23,24)(25,26)(27,28)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:45SSFFFOOO1O1O1O1O1O1NNCCC3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s1;s1;s2;s2;;;;s12s13;s14;s14;s14;s6s16;s7s17;s18;s18;s21;s15s23;s22s24;s3s4s5s23;s1;s2;s16;s16;s17;s17;s19;s19;s20;s20;s21;s22;s25;s27;s27;s27;s28;s28;s28;/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-17590.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=000266513-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">000266513</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">32 32 19 19 19 16 16 16 16 16 16 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">0 0 1 1 1 0 0 0 0 0 0 0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000282 0.000059 0.156846 0.025440</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">-6.790760e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3301.2790698774</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">330</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">764</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">330</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">116</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">116</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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="S"
                                 id="a1"
                                 x3="3.515418"
                                 y3="-2.637024"
                                 z3="0.091487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-4.585825"
                                 y3="-0.908362"
                                 z3="1.26233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-1.632649"
                                 y3="2.344675"
                                 z3="1.798264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="0.269838"
                                 y3="3.537394"
                                 z3="1.86335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-1.344674"
                                 y3="4.009943"
                                 z3="0.31675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.418566"
                                 y3="-2.793264"
                                 z3="-1.45367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.694472"
                                 y3="-0.970721"
                                 z3="1.254538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.67855"
                                 y3="-3.754607"
                                 z3="0.075187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.515255"
                                 y3="-2.545437"
                                 z3="1.367692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-5.139959"
                                 y3="-1.262817"
                                 z3="2.737813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
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                           <bond atomRefs2="a13 a15" order="S"/>
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                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
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                        <formula concise="C13H17F3N2O8S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">433.2729095999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H17F3N2O8S2/c1-27(21,22)25-7-5-17(6-8-26-28(2,23)24)10-3-4-12(18(19)20)11(9-10)13(14,15)16/h3-4,9H,5-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,22,25,16,17,19,20,21,18,23,24,26,3,4,5,14,15,12,13,8,9,10,11,6,7,1,2/E:(1,2)(5,6)(7,8)(14,15,16)(19,20)(21,22,23,24)(25,26)(27,28)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:45SSFFFOOO1O1O1O1O1O1NNCCC3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s1;s1;s2;s2;;;;s12s13;s14;s14;s14;s6s16;s7s17;s18;s18;s21;s15s23;s22s24;s3s4s5s23;s1;s2;s16;s16;s17;s17;s19;s19;s20;s20;s21;s22;s25;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.distmat">
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7.291021 4.626679 5.053448 3.760454 2.547631 2.386724 4.537411 5.737135 1.809958 0.000000 5.492991 3.824137 2.210354 3.505563 3.749339 5.283831 2.174222 7.068402 4.553898 4.760021 4.763935 4.985035 5.771049 2.682239 4.704904 4.125540 2.593491 2.180416 5.144912 2.943378 1.090537 3.435136 2.150493 3.422453 3.887219 2.635524 5.553350 3.719121 4.501057 4.548076 2.167433 3.652333 5.210407 6.145924 3.719143 3.660388 0.000000 3.936693 6.898848 6.041622 6.237289 6.138595 2.557791 5.411173 5.244009 4.448378 8.234228 6.838232 5.714723 4.740298 2.740510 4.600538 2.635704 4.184933 2.200153 3.114184 5.217676 3.450596 1.091690 3.936247 3.430855 2.149064 5.453270 3.705198 7.011230 2.072340 3.658345 4.548309 4.609259 4.024121 3.669942 5.210175 6.197164 4.357427 0.000000 5.537096 7.933687 5.833152 5.387276 5.059915 4.695775 6.571978 6.851620 6.048854 9.311502 8.090987 3.858404 2.341454 4.638669 2.603377 4.999619 5.936700 3.453881 5.533849 6.866662 3.893422 2.171629 3.430851 2.152211 1.093340 4.754304 4.436472 7.436842 4.406313 5.974209 5.962097 6.597386 6.346938 6.120482 7.030587 7.868425 4.979837 2.484633 0.000000 2.439287 8.150087 6.062318 5.415888 6.399531 2.877711 6.325883 3.769488 3.036173 9.129489 8.606012 5.297172 5.083941 3.868139 4.635771 4.369722 4.665838 3.273781 4.074910 6.114813 3.856531 2.898630 4.087306 3.768333 3.188686 5.335494 1.097437 8.217252 4.523841 5.437363 4.380342 4.888684 4.392551 4.928199 6.587794 6.785666 4.642504 3.038723 3.558249 0.000000 2.436268 9.538078 7.335288 6.427853 7.814910 3.778218 7.657819 3.113515 3.185154 10.331427 10.090457 6.508215 6.500308 5.293236 6.064782 5.710555 5.782246 4.942783 5.018131 7.303388 5.406217 4.719277 5.628047 5.403692 4.969710 6.665442 1.098871 9.713492 6.029690 6.706071 5.356976 5.748416 5.055987 5.786375 7.863005 7.776600 6.019005 4.745498 5.222308 1.833906 0.000000 2.431766 9.667470 7.875035 7.174399 8.095271 2.870086 7.859123 3.020946 3.786427 10.674304 9.943177 6.719535 6.083976 5.072407 5.957876 5.090632 5.947347 4.727547 4.327884 7.436902 5.564594 4.074689 5.812791 5.267278 4.400284 7.111588 1.098079 9.860805 5.139901 6.142376 5.836751 5.915625 4.718497 4.863494 7.759024 8.081536 6.363672 3.731606 4.385805 1.826348 1.827913 0.000000 8.625226 2.436637 3.451187 5.489740 4.130950 7.850458 2.914777 10.169953 7.824309 3.778390 2.980072 6.436125 6.950725 4.974251 6.143762 5.897731 5.023251 4.648152 7.366705 4.225294 3.961432 5.481889 4.297163 5.214970 5.710842 4.191725 8.720166 1.097334 5.876089 5.846260 5.177359 6.054988 7.635748 8.073209 4.341734 4.933038 3.549503 6.266171 6.590963 7.742025 9.351002 9.327654 0.000000 10.049592 2.436969 4.288515 6.454801 5.214799 9.407842 3.744884 11.565200 9.059012 3.082678 3.230029 7.783562 8.574230 6.425114 7.693930 7.367697 6.138645 6.266510 8.803718 5.046315 5.465623 7.231936 5.801244 6.857973 7.474207 5.346970 10.258635 1.098669 7.477365 7.154212 6.214399 7.088827 8.922937 9.509637 5.205209 5.424938 4.807360 8.022320 8.378498 9.306570 10.807429 10.947419 1.830751 0.000000 8.702710 2.441515 2.552566 4.777371 3.966866 8.312711 2.768698 10.245703 7.645454 3.090141 3.775457 6.450680 7.510318 5.378556 6.469926 6.570405 5.013123 5.080822 7.880876 4.225590 4.039657 6.153398 4.353240 5.590837 6.350551 3.777253 8.810549 1.097622 6.802031 6.562385 4.831064 6.025212 7.929491 8.732104 4.733006 4.622942 3.271279 7.058902 7.339688 7.859690 9.254571 9.584486 1.822782 1.832399 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H17F3N2O8S2</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="S"
                                 id="a1"
                                 x3="-4.247134"
                                 y3="-1.180911"
                                 z3="-0.819691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="3.979491"
                                 y3="-2.325888"
                                 z3="0.180782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="2.567475"
                                 y3="1.538532"
                                 z3="-1.451147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="1.275691"
                                 y3="3.236642"
                                 z3="-2.153991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="2.544389"
                                 y3="3.447376"
                                 z3="-0.265098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.668099"
                                 y3="-1.393888"
                                 z3="0.978743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.24057"
                                 y3="-1.788168"
                                 z3="-0.337076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.697749"
                                 y3="-1.854216"
                                 z3="-1.030667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.009921"
                                 y3="-1.639008"
                                 z3="-1.76672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.702305"
                                 y3="-3.095372"
                                 z3="-1.041997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.85977"
                                 y3="-3.045535"
                                 z3="1.627746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="0.263834"
                                 y3="4.896641"
                                 z3="-0.187745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.806033"
                                 y3="4.801217"
                                 z3="1.827558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-0.673256"
                                 y3="-1.463131"
                                 z3="0.572448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="-0.251733"
                                 y3="4.239661"
                                 z3="0.797528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.415144"
                                 y3="-2.225815"
                                 z3="1.592414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.126455"
                                 y3="-2.248281"
                                 z3="-0.551722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.54325"
                                 y3="-0.077799"
                                 z3="0.643282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.8559"
                                 y3="-2.607222"
                                 z3="1.182913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.257932"
                                 y3="-2.883431"
                                 z3="-0.306016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.418838"
                                 y3="0.606685"
                                 z3="-0.169547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.334939"
                                 y3="0.715495"
                                 z3="1.535653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.57092"
                                 y3="2.002324"
                                 z3="-0.140444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.253495"
                                 y3="2.770142"
                                 z3="0.737974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.177253"
                                 y3="2.104209"
                                 z3="1.577573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.696546"
                                 y3="2.580443"
                                 z3="-0.985543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.397714"
                                 y3="0.704847"
                                 z3="-0.720781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.617567"
                                 y3="-0.546447"
                                 z3="0.337132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.427025"
                                 y3="-1.665176"
                                 z3="2.540625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.868537"
                                 y3="-3.16926"
                                 z3="1.795907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.104945"
                                 y3="-1.63374"
                                 z3="-1.46595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.831685"
                                 y3="-3.072335"
                                 z3="-0.768797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.838315"
                                 y3="-3.217488"
                                 z3="0.257701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.342021"
                                 y3="-3.196703"
                                 z3="1.982196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.294567"
                                 y3="-3.403363"
                                 z3="0.672218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.467961"
                                 y3="-3.607367"
                                 z3="-1.117828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.112921"
                                 y3="0.019271"
                                 z3="-0.771598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.106153"
                                 y3="0.254526"
                                 z3="2.155753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.786079"
                                 y3="2.716727"
                                 z3="2.248054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.397015"
                                 y3="1.078373"
                                 z3="-0.468896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.745633"
                                 y3="1.031081"
                                 z3="-1.710751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.132739"
                                 y3="0.901368"
                                 z3="0.070987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.073428"
                                 y3="-0.106669"
                                 z3="1.182502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.697559"
                                 y3="-0.631227"
                                 z3="0.520168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.3796"
                                 y3="-0.052138"
                                 z3="-0.613554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                        </bondArray>
                        <formula concise="C13H17F3N2O8S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">433.2729095999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H17F3N2O8S2/c1-27(21,22)25-7-5-17(6-8-26-28(2,23)24)10-3-4-12(18(19)20)11(9-10)13(14,15)16/h3-4,9H,5-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,22,25,16,17,19,20,21,18,23,24,26,3,4,5,14,15,12,13,8,9,10,11,6,7,1,2/E:(1,2)(5,6)(7,8)(14,15,16)(19,20)(21,22,23,24)(25,26)(27,28)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:45SSFFFOOO1O1O1O1O1O1NNCCC3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s1;s1;s2;s2;;;;s12s13;s14;s14;s14;s6s16;s7s17;s18;s18;s21;s15s23;s22s24;s3s4s5s23;s1;s2;s16;s16;s17;s17;s19;s19;s20;s20;s21;s22;s25;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1479460 0.1162264 0.0755725</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= 22155 NPrTT= 112265 LenC2= 17781 LenP2D= 52910.</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= 330 RedAO= T EigKep= 3.27D-04 NBF= 330</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330</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= 314 314 314 315 315 MxSgAt= 45 MxSgA2= 45.</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">-2308.94854032467</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2309.32432068547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.375780360803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2308.37876087797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.945559807502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2308.26181948455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.116941393425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2309.81970492958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.557885445033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2309.09843860196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.721266327617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2310.14419174880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.045753146840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2310.14517118555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000979436748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2310.22244479730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077273611751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2310.22784853487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005403737562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2310.23364902331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005800488446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2310.23423947212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000590448807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2310.23428554545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046073335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2310.23431422110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028675645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2310.23453357686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000219355765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2310.23452848157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005095298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2310.23453471708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006235517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2310.23453559801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000880929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2310.23453665894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001060933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2310.23453683325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000174310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2310.23453683767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2310.23453683856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2310.23453683870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2310.23453683884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2310.23453683879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000056</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">-2310.23453684</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.301579370382e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.204877649717e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.135683520074e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      349840 IEndB=      349840 NGot=   939524096 MDV=   939300127</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939300127 LenY=   939190786</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     46 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=111111111111111111111111111111111111111111111</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= 939523312 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 690000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 0 Test12= 2.48D-14 1.00D-09 XBig12= 1.48D+03 2.31D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 135 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 1 Test12= 2.48D-14 1.00D-09 XBig12= 7.52D+02 4.60D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 2 Test12= 2.48D-14 1.00D-09 XBig12= 3.17D+00 2.22D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 3 Test12= 2.48D-14 1.00D-09 XBig12= 4.04D-03 4.87D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">119 vectors produced by pass 4 Test12= 2.48D-14 1.00D-09 XBig12= 1.18D-06 8.67D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">25 vectors produced by pass 5 Test12= 2.48D-14 1.00D-09 XBig12= 1.06D-10 1.47D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.48D-14 1.00D-09 XBig12= 1.94D-14 1.81D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.50D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 687 with 138 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 267.48 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">275.670 1.345 333.015 -15.184 5.894 193.746</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">531.146 5.099 776.265 -94.037 21.788 531.274</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">PT8719.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Mar  4 00:38:32 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="116">-88.34021 -88.32911 -24.31408 -24.31187 -24.30996 -18.83118 -18.82326 -18.81402 -18.81250 -18.80105 -18.80069 -18.79890 -18.79725 -14.21182 -14.07512 -10.16932 -10.00123 -9.99388 -9.99047 -9.98777 -9.98577 -9.98293 -9.98238 -9.97720 -9.97517 -9.95408 -9.94917 -9.94829 -7.93134 -7.92018 -5.95113 -5.94977 -5.94841 -5.93991 -5.93868 -5.93725 -1.19852 -1.12234 -1.11849 -1.10798 -1.02661 -1.01564 -0.95213 -0.95193 -0.94436 -0.92645 -0.91549 -0.91438 -0.83688 -0.76564 -0.75949 -0.75247 -0.74866 -0.73083 -0.70569 -0.67079 -0.64487 -0.63561 -0.61572 -0.60553 -0.58999 -0.58407 -0.56300 -0.53515 -0.52576 -0.52445 -0.51209 -0.50359 -0.49493 -0.49105 -0.48588 -0.47486 -0.47040 -0.46849 -0.46440 -0.45838 -0.45366 -0.44670 -0.44045 -0.43716 -0.43118 -0.42762 -0.42672 -0.42137 -0.41313 -0.40859 -0.40407 -0.40184 -0.40019 -0.39544 -0.39147 -0.38463 -0.38053 -0.37290 -0.36644 -0.36457 -0.35614 -0.35422 -0.35119 -0.34045 -0.31029 -0.29811 -0.29501 -0.29114 -0.28634 -0.28381 -0.28286 -0.27975 -0.27762 -0.27255 -0.26944 -0.26492 -0.25927 -0.25695 -0.23780 -0.21710</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="214">-0.15462 -0.14138 -0.13762 -0.09483 -0.09159 -0.08241 -0.05769 -0.04039 -0.02883 -0.01448 -0.00226 0.00383 0.02966 0.02997 0.03611 0.03957 0.05130 0.05465 0.05993 0.06426 0.07075 0.08208 0.08266 0.08829 0.09271 0.10255 0.10821 0.11243 0.11345 0.11910 0.12434 0.12720 0.13212 0.13662 0.13797 0.14475 0.15756 0.16369 0.16943 0.17745 0.17953 0.18492 0.19356 0.19693 0.20360 0.20825 0.21554 0.21832 0.22316 0.22612 0.23745 0.24354 0.24971 0.25951 0.26578 0.27706 0.27912 0.28970 0.29131 0.30027 0.30219 0.31010 0.31869 0.33006 0.33885 0.34017 0.35134 0.35932 0.36249 0.36616 0.37030 0.38361 0.40171 0.40365 0.41152 0.42624 0.43088 0.43508 0.44122 0.45156 0.45569 0.46673 0.47169 0.48029 0.49696 0.49955 0.50240 0.54313 0.54598 0.54741 0.55086 0.56574 0.57375 0.58561 0.58988 0.59943 0.60681 0.62256 0.62839 0.62961 0.63781 0.64468 0.65767 0.66649 0.66727 0.67606 0.69398 0.69743 0.71217 0.71943 0.72270 0.73401 0.74190 0.74347 0.75471 0.76342 0.76951 0.78388 0.78605 0.80670 0.81338 0.81992 0.82740 0.84129 0.84692 0.86527 0.87581 0.87869 0.88821 0.90212 0.90931 0.91652 0.92198 0.92930 0.94825 0.96381 0.96919 0.99455 1.00358 1.01190 1.01271 1.02431 1.03468 1.03842 1.04997 1.05934 1.06469 1.07312 1.08323 1.08893 1.10675 1.11586 1.12391 1.13803 1.14065 1.16267 1.17173 1.17915 1.20751 1.22798 1.25039 1.28100 1.32373 1.34380 1.36917 1.38375 1.39562 1.41958 1.46501 1.49901 1.54394 1.58370 1.65074 1.66034 1.72796 1.81779 1.90072 2.19658 4.99967 5.01717 5.02421 5.03006 5.06942 5.10761 7.19118 7.19629 22.20686 22.39722 22.44206 22.46948 22.47720 22.48762 22.54496 22.55015 22.56229 22.59889 22.63065 22.70323 22.75730 31.34310 31.52665 41.35928 41.36764 41.37086 41.38128 41.45164 41.45487 41.45815 41.55321 52.90833 52.94237 53.05819 191.40673 191.41331</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="45">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="45">S S F F F O O O O O O O O N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="45">1.043568 1.056741 -0.188571 -0.135652 -0.147252 -0.407640 -0.441603 -0.484709 -0.520142 -0.498201 -0.519344 -0.193285 -0.218781 -0.150718 0.010273 -0.429770 -0.451742 0.472159 -0.261485 -0.223089 -0.446909 -0.354382 0.154960 0.295057 -0.418912 0.283272 -0.726275 -0.726079 0.254966 0.238772 0.280143 0.254236 0.228256 0.246739 0.227031 0.236116 0.317753 0.272957 0.292570 0.302647 0.294270 0.295775 0.288136 0.286866 0.311275</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="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">S S F F F O O O O O O O O N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">1.043568 1.056741 -0.188571 -0.135652 -0.147252 -0.407640 -0.441603 -0.484709 -0.520142 -0.498201 -0.519344 -0.193285 -0.218781 -0.150718 0.010273 0.063968 0.082638 0.472159 0.213511 0.240058 -0.129156 -0.081425 0.154960 0.295057 -0.126342 0.283272 0.166417 0.160199</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">-1.22162584e+00 -1.61678428e+00 1.08274412e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.75669934e+02 1.34466593e+00 3.33014589e+02 -1.51835920e+01 5.89417394e+00 1.93746181e+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">-10.2191 -6.0107 -0.0011 -0.0010 0.0009 3.5334 5.6316 8.9405 19.0316</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="129">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="129">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="129">-8.6120 3.1259 18.8555 21.8597 25.9640 34.8247 40.3158 46.5579 62.7878 75.2365 78.3597 102.0981 102.7715 123.6702 137.2736 141.3916 146.0614 157.3554 172.3966 177.9628 179.5315 206.1567 215.0495 229.1276 230.6382 243.0755 253.1204 259.4588 272.0338 290.6241 298.4381 312.5424 335.5087 339.7895 347.6203 359.2042 373.2699 388.7494 421.3542 424.6555 443.5934 448.2861 473.6727 483.7527 503.7004 543.4643 567.3344 585.2968 591.6037 594.8515 608.7510 619.3287 636.6128 665.6559 677.1575 718.2819 740.3858 794.5201 821.9080 826.4694 834.1337 839.0825 839.7634 890.6716 893.5337 914.0939 915.6076 918.8909 953.5717 975.5409 977.8763 992.5760 998.4877 1009.6787 1017.2264 1027.9015 1034.7049 1039.1301 1041.6316 1064.7694 1091.6951 1111.5940 1154.8003 1176.5542 1202.8378 1222.3808 1231.0493 1242.4087 1252.3966 1273.7247 1308.4325 1320.0962 1320.2663 1339.8365 1350.9450 1353.2170 1361.4341 1363.6375 1389.4101 1408.1836 1412.9085 1414.2704 1416.2670 1417.2262 1440.2045 1448.5042 1469.5049 1474.9193 1482.0926 1508.5976 1563.5031 1619.7358 2973.5616 2978.4074 2989.6904 3014.3146 3036.2050 3040.6437 3040.7170 3051.9763 3085.1576 3089.1086 3170.4352 3186.8816 3190.0359 3190.5282 3192.5919 3193.0890 3198.4787</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="129">8.7647 6.8017 8.7557 7.0791 9.0254 9.5048 9.5171 9.4132 7.4340 6.1398 8.0225 5.0046 9.7804 4.8408 1.4149 2.0710 5.3616 1.2930 5.1024 8.7008 3.0121 5.1923 4.9308 4.2025 4.5139 5.3293 4.1496 6.5648 5.6427 7.3931 6.4694 7.4876 6.9980 8.9384 10.3580 5.8995 4.7184 5.2384 4.0705 3.8527 4.7303 4.8840 5.1530 7.1033 5.2966 4.5386 4.5796 3.2107 7.2475 9.0352 5.8331 9.5707 6.4251 5.0079 6.9126 5.0860 6.5811 4.5134 2.8960 2.6991 3.7216 6.9514 2.7481 1.5481 3.5018 2.6854 2.9589 2.1962 7.9028 1.4318 2.0258 1.5654 1.6525 2.7394 2.8293 5.2500 5.4124 2.0329 1.9440 2.5206 3.4070 2.3234 2.2751 2.3159 1.9977 1.5583 2.6339 1.2198 1.4860 1.3711 1.4605 1.1306 1.1343 1.2542 1.2973 1.3065 3.7596 1.3123 4.1294 2.5213 1.0527 1.0515 1.0526 1.0534 1.1041 1.9765 1.3714 1.1813 1.1118 3.5121 7.1635 5.6708 1.0551 1.0605 1.0674 1.0669 1.0246 1.0972 1.0331 1.1032 1.0951 1.0977 1.0884 1.1080 1.0949 1.1081 1.1075 1.0919 1.1077</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="129">0.0004 0.0000 0.0018 0.0020 0.0036 0.0068 0.0091 0.0120 0.0173 0.0205 0.0290 0.0307 0.0609 0.0436 0.0157 0.0244 0.0674 0.0189 0.0893 0.1624 0.0572 0.1300 0.1344 0.1300 0.1415 0.1855 0.1566 0.2604 0.2460 0.3679 0.3395 0.4309 0.4641 0.6080 0.7375 0.4485 0.3873 0.4664 0.4258 0.4093 0.5484 0.5783 0.6812 0.9794 0.7918 0.7898 0.8685 0.6480 1.4945 1.8837 1.2736 2.1629 1.5342 1.3074 1.8675 1.5460 2.1255 1.6787 1.1527 1.0863 1.5256 2.8836 1.1418 0.7236 1.6473 1.3220 1.4615 1.0926 4.2339 0.8028 1.1413 0.9087 0.9707 1.6454 1.7249 3.2682 3.4141 1.2933 1.2427 1.6837 2.3924 1.6915 1.7876 1.8888 1.7030 1.3718 2.3518 1.1094 1.3733 1.3106 1.4732 1.1609 1.1649 1.3266 1.3950 1.4096 4.1056 1.4377 4.6967 2.9457 1.2381 1.2391 1.2440 1.2466 1.3493 2.4434 1.7448 1.5140 1.4389 4.7093 10.3174 8.7656 5.4967 5.5426 5.6211 5.7117 5.5652 5.9770 5.6281 6.0543 6.1410 6.1716 6.4460 6.6302 6.5648 6.6456 6.6511 6.5592 6.6769</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="129">2.7065 3.6773 5.0120 1.2617 3.3405 0.9568 0.0984 1.4933 2.0115 5.3048 1.7034 5.9403 1.5829 1.0645 3.0938 9.7186 0.8545 0.7678 0.5708 1.4638 7.1888 1.0472 2.0221 1.3856 5.4539 0.1627 3.1542 3.0354 3.2538 4.6579 13.5290 1.3580 0.5051 24.3755 9.8690 17.0663 34.3082 7.8376 19.0877 11.5401 0.4403 1.0114 29.4565 37.6501 0.5674 14.5406 52.2374 58.0711 10.9208 24.4297 8.4878 9.2070 3.4667 12.2975 3.9322 6.5708 11.5862 3.3195 16.1059 2.5315 99.1759 45.2825 76.7829 59.6277 58.5354 26.8145 40.1738 7.1145 125.4266 13.6912 101.0293 14.4859 19.6271 148.5876 39.0973 127.2231 101.9943 60.1257 86.4726 18.8968 35.7275 21.9980 18.5114 241.8730 276.4516 81.0157 292.8976 21.3716 56.2215 19.9398 41.7699 0.3852 2.9650 15.6006 7.1475 18.1968 90.7513 21.0589 43.4474 88.5594 7.7422 15.6680 23.0794 11.7564 13.5674 26.5352 25.0933 43.9277 8.0395 38.9691 44.5610 336.2113 31.6599 8.5261 56.9001 26.7370 1.5501 24.2099 3.5802 18.5349 10.6884 1.0689 1.5617 0.6796 6.2052 0.8613 2.4743 16.2564 1.2818</array>
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                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">433.2729095999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H17F3N2O8S2/c1-27(21,22)25-7-5-17(6-8-26-28(2,23)24)10-3-4-12(18(19)20)11(9-10)13(14,15)16/h3-4,9H,5-8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,22,25,16,17,19,20,21,18,23,24,26,3,4,5,14,15,12,13,8,9,10,11,6,7,1,2/E:(1,2)(5,6)(7,8)(14,15,16)(19,20)(21,22,23,24)(25,26)(27,28)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:45SSFFFOOO1O1O1O1O1O1NNCCC3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s1;s1;s2;s2;;;;s12s13;s14;s14;s14;s6s16;s7s17;s18;s18;s21;s15s23;s22s24;s3s4s5s23;s1;s2;s16;s16;s17;s17;s19;s19;s20;s20;s21;s22;s25;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
