<?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-KIMIK2105</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000017509</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="2.2734"
                        y3="-0.2852"
                        z3="-0.2185"/>
                  <atom elementType="S"
                        id="a2"
                        x3="7.3095"
                        y3="1.6517"
                        z3="-0.8642"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-0.3151"
                        y3="-0.9644"
                        z3="-1.7124"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-1.4442"
                        y3="-2.7708"
                        z3="-1.2904"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-0.1011"
                        y3="-3.2341"
                        z3="0.9564"/>
                  <atom elementType="F"
                        id="a6"
                        x3="1.1260"
                        y3="-3.0682"
                        z3="-0.8277"/>
                  <atom elementType="F"
                        id="a7"
                        x3="-2.2996"
                        y3="-1.7735"
                        z3="1.0863"/>
                  <atom elementType="F"
                        id="a8"
                        x3="-1.1499"
                        y3="0.0509"
                        z3="0.7997"/>
                  <atom elementType="F"
                        id="a9"
                        x3="2.2107"
                        y3="-2.2225"
                        z3="1.4979"/>
                  <atom elementType="F"
                        id="a10"
                        x3="0.6570"
                        y3="-0.7306"
                        z3="1.7647"/>
                  <atom elementType="F"
                        id="a11"
                        x3="-3.6252"
                        y3="-1.3728"
                        z3="-1.2249"/>
                  <atom elementType="F"
                        id="a12"
                        x3="-2.4894"
                        y3="0.4430"
                        z3="-1.6190"/>
                  <atom elementType="F"
                        id="a13"
                        x3="-4.4814"
                        y3="-0.3789"
                        z3="1.1693"/>
                  <atom elementType="F"
                        id="a14"
                        x3="-3.3294"
                        y3="1.4458"
                        z3="0.8689"/>
                  <atom elementType="F"
                        id="a15"
                        x3="-5.8164"
                        y3="0.0211"
                        z3="-1.1455"/>
                  <atom elementType="F"
                        id="a16"
                        x3="-4.6873"
                        y3="1.8380"
                        z3="-1.5438"/>
                  <atom elementType="F"
                        id="a17"
                        x3="-6.7309"
                        y3="1.0545"
                        z3="1.2131"/>
                  <atom elementType="F"
                        id="a18"
                        x3="-7.1271"
                        y3="2.3124"
                        z3="-0.5240"/>
                  <atom elementType="F"
                        id="a19"
                        x3="-5.5796"
                        y3="2.8822"
                        z3="0.8928"/>
                  <atom elementType="O"
                        id="a20"
                        x3="2.7845"
                        y3="-1.0277"
                        z3="-1.3553"/>
                  <atom elementType="O"
                        id="a21"
                        x3="1.4628"
                        y3="0.9000"
                        z3="-0.4277"/>
                  <atom elementType="O"
                        id="a22"
                        x3="6.1897"
                        y3="0.9551"
                        z3="0.1011"/>
                  <atom elementType="O"
                        id="a23"
                        x3="7.6029"
                        y3="3.0832"
                        z3="-0.1389"/>
                  <atom elementType="O"
                        id="a24"
                        x3="6.7127"
                        y3="1.9217"
                        z3="-2.1590"/>
                  <atom elementType="O"
                        id="a25"
                        x3="8.5209"
                        y3="0.8582"
                        z3="-0.7710"/>
                  <atom elementType="N"
                        id="a26"
                        x3="3.5831"
                        y3="0.1310"
                        z3="0.8113"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-0.7834"
                        y3="-1.7330"
                        z3="-0.6991"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.3950"
                        y3="-2.3323"
                        z3="0.0584"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.7867"
                        y3="-0.9447"
                        z3="0.1324"/>
                  <atom elementType="C"
                        id="a30"
                        x3="1.3459"
                        y3="-1.4173"
                        z3="0.8167"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-2.9683"
                        y3="-0.3425"
                        z3="-0.6201"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-3.9708"
                        y3="0.4454"
                        z3="0.2114"/>
                  <atom elementType="C"
                        id="a33"
                        x3="4.7420"
                        y3="-0.7915"
                        z3="0.8839"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-5.1490"
                        y3="1.0455"
                        z3="-0.5417"/>
                  <atom elementType="C"
                        id="a35"
                        x3="3.2967"
                        y3="0.7802"
                        z3="2.1134"/>
                  <atom elementType="C"
                        id="a36"
                        x3="5.7817"
                        y3="-0.3847"
                        z3="-0.1444"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-6.1481"
                        y3="1.8280"
                        z3="0.2735"/>
                  <atom elementType="C"
                        id="a38"
                        x3="3.9883"
                        y3="2.1270"
                        z3="2.1766"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.4288"
                        y3="-1.8263"
                        z3="0.7153"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.2009"
                        y3="-0.7592"
                        z3="1.8786"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.2218"
                        y3="0.9602"
                        z3="2.2141"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.5811"
                        y3="0.1453"
                        z3="2.9588"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.3809"
                        y3="-0.4517"
                        z3="-1.1608"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.6508"
                        y3="-1.0470"
                        z3="-0.0714"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.0758"
                        y3="2.0130"
                        z3="2.2089"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.7371"
                        y3="2.7448"
                        z3="1.3080"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.6853"
                        y3="2.6667"
                        z3="3.0795"/>
                  <atom elementType="H"
                        id="a48"
                        x3="8.2669"
                        y3="3.6560"
                        z3="-0.5897"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a40" order="S"/>
                  <bond atomRefs2="a33 a39" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a35 a41" order="S"/>
                  <bond atomRefs2="a36 a44" order="S"/>
                  <bond atomRefs2="a36 a43" order="S"/>
                  <bond atomRefs2="a38 a46" order="S"/>
                  <bond atomRefs2="a38 a47" order="S"/>
                  <bond atomRefs2="a38 a45" order="S"/>
               </bondArray>
               <formula concise="C 12 H 10 F 17 N 1 O 6 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">641.2343544000001</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/C12H10F17NO6S2/c1-2-30(3-4-36-38(33,34)35)37(31,32)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h33H,2-4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:38,35,33,36,31,29,32,27,34,28,37,30,11,12,7,8,13,14,3,4,15,16,5,6,17,18,19,9,10,26,20,21,23,24,25,22,1,2/E:(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27)(28,29)(31,32)(34,35)/CRV:31.1,32.1,34.1,35.1/rA:48SSFFFFFFFFFFFFFFFFFO1O1OOO1O1NCCCCCCCCCCCCHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;s1;s1;s2;s2;s2;s2;s1;s3s4;s5s6s27;s7s8s27;s1s9s10s28;s11s12s29;s13s14s31;s26;s15s16s32;s26;s22s33;s17s18s19s34;s35;s33;s33;s35;s35;s36;s36;s38;s38;s38;s23;/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-15723.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=000017509.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000017509</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">32 32 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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="48">0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="47">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 R46 R47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 1 1 1 2 2 2 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 22 23 26 26 27 27 28 29 31 32 33 33 33 34 35 35 35 36 36 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">20 21 26 30 22 23 24 25 27 27 28 28 29 29 30 30 31 31 32 32 34 34 37 37 37 36 48 33 35 28 29 30 31 32 34 36 39 40 37 38 41 42 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.4508 1.451 1.7173 1.7926 1.6343 1.6314 1.4511 1.4511 1.3553 1.365 1.3659 1.3642 1.3638 1.3572 1.3639 1.3583 1.3634 1.358 1.363 1.3581 1.3636 1.3585 1.3494 1.3524 1.3484 1.4219 0.986 1.483 1.4829 1.5237 1.523 1.522 1.5248 1.5222 1.5217 1.5178 1.0942 1.0959 1.5083 1.5153 1.0945 1.0948 1.0946 1.0951 1.0939 1.0951 1.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="89">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 A81 A82 A83 A84 A85 A86 A87 A88 A89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">20 20 20 21 21 26 22 22 22 23 23 24 2 2 1 1 33 3 3 3 4 4 28 5 5 5 6 6 27 7 7 7 8 8 27 1 1 1 9 9 10 11 11 11 12 12 29 13 13 13 14 14 31 26 26 26 36 36 39 15 15 15 16 16 32 26 26 26 38 38 41 22 22 22 33 33 43 17 17 17 18 18 19 35 35 35 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 1 1 1 1 1 2 2 2 2 2 2 22 23 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">21 26 30 26 30 30 23 24 25 24 25 25 36 48 33 35 35 4 28 29 28 29 29 6 27 30 27 30 30 8 27 31 27 31 31 9 10 28 10 28 28 12 29 32 29 32 32 14 31 34 31 34 34 36 39 40 39 40 40 16 32 37 32 37 37 38 41 42 41 42 42 33 43 44 43 44 44 18 19 34 19 34 34 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">120.1225 108.9802 108.1528 108.3334 108.0621 101.6165 103.5706 108.9379 107.5163 107.9035 107.5254 120.1583 119.7521 115.3155 118.332 119.0367 112.3503 105.9357 109.1187 110.0167 106.9006 108.1266 116.2093 105.3965 107.7958 107.234 107.6781 108.2483 119.6321 106.1624 108.3656 107.0829 109.8184 108.4525 116.4539 109.4623 110.2542 114.5323 105.752 106.8618 109.5607 106.3035 107.0877 108.4299 108.5522 109.5514 116.435 106.3891 108.5164 107.2338 109.5535 108.3475 116.3406 109.5968 110.9188 110.6903 110.1899 108.6734 106.7128 106.139 107.5686 107.7495 109.3903 108.7332 116.7428 109.7297 110.027 111.9613 107.351 111.3859 106.2265 109.3972 108.8479 109.3067 111.2136 109.6554 108.3886 107.6542 108.0866 111.4103 107.2183 110.2796 111.9974 111.2435 111.3238 110.259 108.074 107.5892 108.215</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="117">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">20 20 21 21 30 30 20 20 20 21 21 21 26 26 26 23 24 25 22 24 25 2 2 2 1 1 1 35 35 35 1 1 1 33 33 33 3 3 3 4 4 4 29 29 29 3 3 3 4 4 4 28 28 28 5 5 5 6 6 6 27 27 27 7 7 7 8 8 8 27 27 27 11 11 11 12 12 12 29 29 29 13 13 13 14 14 14 31 31 31 26 26 26 39 39 39 40 40 40 15 15 15 16 16 16 32 32 32 26 26 26 41 41 41 42 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 22 22 22 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 22 22 22 23 23 23 36 36 36 33 33 33 33 33 33 35 35 35 35 35 35 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 34 34 34 34 34 34 34 34 34 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="117">33 35 33 35 33 35 9 10 28 9 10 28 9 10 28 36 36 36 48 48 48 33 43 44 36 39 40 36 39 40 38 41 42 38 41 42 5 6 30 5 6 30 5 6 30 7 8 31 7 8 31 7 8 31 1 9 10 1 9 10 1 9 10 11 12 32 11 12 32 11 12 32 13 14 34 13 14 34 13 14 34 15 16 37 15 16 37 15 16 37 22 43 44 22 43 44 22 43 44 17 18 19 17 18 19 17 18 19 45 46 47 45 46 47 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="117">-31.5078 -174.0161 -163.8108 53.6808 82.5124 -59.9959 74.5971 -169.4712 -45.3669 -153.917 -37.9853 86.119 -40.0379 75.8939 -160.0019 -173.6412 71.7031 -59.9991 -179.8777 -64.484 66.4867 179.998 -58.2968 59.9184 91.5155 -30.3744 -148.6332 -123.6099 114.5001 -3.7587 -121.0637 -3.1631 114.7202 94.3343 -147.7651 -29.8817 -172.2138 -58.9501 65.0642 -58.0701 55.1936 179.2079 62.7264 175.9901 -59.9957 176.1253 -68.3176 55.4009 60.8652 176.4223 -59.8593 -59.2736 56.2835 -179.998 172.5197 51.1178 -63.0077 59.2552 -62.1467 -176.2722 -64.4837 174.1143 59.9889 -62.8811 -177.2718 58.5986 -177.0568 68.5526 -55.5771 58.5239 -55.8667 -179.9964 61.724 177.4918 -59.2377 177.3406 -66.8916 56.379 -59.0438 56.724 179.9946 -62.8207 -177.6893 58.3513 -177.2845 67.8469 -56.1125 58.8213 -56.0473 179.9933 58.4588 -61.8101 178.3245 -179.2156 60.5154 -59.3499 -62.619 177.112 57.2467 59.8771 -59.6058 -178.9215 174.506 55.0232 -64.2926 -61.1996 179.3176 60.0018 -67.622 52.9804 173.0973 172.8256 -66.5719 53.5449 56.9282 177.5307 -62.3525</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="117">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">263</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">288</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">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 32896 NPrTT= 171646 LenC2= 21930 LenP2D= 63873.</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= 416 RedAO= T EigKep= 1.29D-03 NBF= 416</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 416 1.00D-06 EigRej= -1.00D+00 NBFU= 416</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 32 out of a maximum of 263</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="138">0.00083 0.00112 0.00322 0.00423 0.00439 0.00507 0.00537 0.00557 0.00650 0.00678 0.00756 0.00940 0.00976 0.01082 0.01214 0.01396 0.02186 0.04345 0.04590 0.04830 0.04906 0.05128 0.05271 0.05357 0.05543 0.05568 0.05599 0.05626 0.05865 0.05905 0.06049 0.06111 0.06898 0.07074 0.07128 0.07320 0.07585 0.07662 0.08134 0.08678 0.08732 0.08935 0.09047 0.09152 0.09505 0.10118 0.10908 0.11916 0.12175 0.12681 0.12971 0.13412 0.13560 0.13632 0.14223 0.14614 0.15208 0.15299 0.15586 0.15884 0.15982 0.16030 0.16197 0.16451 0.16925 0.17070 0.17881 0.18540 0.18805 0.19477 0.19809 0.20076 0.20445 0.20568 0.21014 0.21679 0.22004 0.22345 0.22810 0.23226 0.24298 0.24481 0.24871 0.25051 0.25165 0.25353 0.25594 0.26013 0.26984 0.27522 0.27784 0.28947 0.29490 0.30046 0.30505 0.30582 0.30913 0.30978 0.32182 0.33044 0.33915 0.34155 0.34217 0.34237 0.34258 0.34284 0.34296 0.34322 0.34336 0.34538 0.34736 0.35696 0.37924 0.41581 0.43293 0.45240 0.49466 0.50181 0.51282 0.51880 0.51996 0.52116 0.52283 0.52312 0.52839 0.52958 0.53173 0.53332 0.53666 0.53823 0.54025 0.54263 0.55141 0.55335 0.67278 0.93451 0.95344 0.95480</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.48873517D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00088266 0.00000042</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000033 0.00000014</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="253">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 R46 R47 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 A81 A82 A83 A84 A85 A86 A87 A88 A89 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117</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">0.000036 0.000005 0.004293 0.000883</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">-3.373398e-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="47">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 R46 R47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 1 1 1 2 2 2 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 22 23 26 26 27 27 28 29 31 32 33 33 33 34 35 35 35 36 36 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">20 21 26 30 22 23 24 25 27 27 28 28 29 29 30 30 31 31 32 32 34 34 37 37 37 36 48 33 35 28 29 30 31 32 34 36 39 40 37 38 41 42 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.6177 1.6131 1.8117 2.1809 1.8386 1.8275 1.6049 1.6058 1.4129 1.4146 1.4251 1.4169 1.4119 1.4127 1.4118 1.3988 1.4129 1.4114 1.413 1.4126 1.4091 1.4134 1.4012 1.3979 1.3961 1.4885 1.0032 1.4791 1.4893 1.5793 1.5794 1.5464 1.5804 1.5789 1.5771 1.5386 1.1073 1.1052 1.5759 1.5401 1.1054 1.1094 1.1031 1.1058 1.1022 1.1022 1.1055</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="89">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 A81 A82 A83 A84 A85 A86 A87 A88 A89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">20 20 20 21 21 26 22 22 22 23 23 24 2 2 1 1 33 3 3 3 4 4 28 5 5 5 6 6 27 7 7 7 8 8 27 1 1 1 9 9 10 11 11 11 12 12 29 13 13 13 14 14 31 26 26 26 36 36 39 15 15 15 16 16 32 26 26 26 38 38 41 22 22 22 33 33 43 17 17 17 18 18 19 35 35 35 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 1 1 1 1 1 2 2 2 2 2 2 22 23 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">21 26 30 26 30 30 23 24 25 24 25 25 36 48 33 35 35 4 28 29 28 29 29 6 27 30 27 30 30 8 27 31 27 31 31 9 10 28 10 28 28 12 29 32 29 32 32 14 31 34 31 34 34 36 39 40 39 40 40 16 32 37 32 37 37 38 41 42 41 42 42 33 43 44 43 44 44 18 19 34 19 34 34 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">124.1157 106.3301 108.288 108.6879 103.8315 103.9024 92.8786 111.3375 109.1255 108.0816 110.27 121.4124 114.2011 106.9221 114.5281 115.7612 121.7159 108.3278 107.595 108.2656 106.0899 108.0881 118.1346 106.6646 108.2466 109.7384 106.4993 106.8026 118.2713 108.2711 109.4202 108.3171 108.178 108.3912 114.1163 102.4044 105.6348 118.6238 108.5056 108.8491 112.0817 108.477 108.4284 108.4225 108.8986 108.2093 114.2704 108.1224 108.9382 108.0392 108.6701 108.4707 114.432 113.7204 110.4069 108.7191 106.1841 109.9648 107.6703 108.3723 108.8171 107.9603 109.3001 107.4701 114.7478 110.9624 107.4993 109.8975 109.2379 110.8896 108.2505 105.0858 110.8324 109.8109 111.0717 109.7002 110.2222 108.4667 108.8592 110.5793 108.1974 109.3479 111.3145 111.8278 110.6174 108.7616 108.0012 108.6698 108.9031</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="116">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="116">20 20 21 21 30 30 20 20 20 21 21 21 26 26 26 23 24 25 22 24 25 2 2 2 1 1 1 35 35 35 1 1 1 33 33 33 3 3 3 4 4 4 29 29 29 3 3 3 4 4 4 28 28 28 5 5 5 6 6 6 27 27 27 7 7 7 8 8 8 27 27 27 11 11 11 12 12 12 29 29 29 13 13 13 14 14 14 31 31 31 26 26 26 39 39 39 40 40 40 15 15 15 16 16 16 32 32 32 26 26 26 41 41 41 42 42</array>
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                        <array dataType="xsd:integer" dictRef="g:atom4" size="116">33 35 33 35 33 35 9 10 28 9 10 28 9 10 28 36 36 36 48 48 48 33 43 44 36 39 40 36 39 40 38 41 42 38 41 42 5 6 30 5 6 30 5 6 30 7 8 31 7 8 31 7 8 31 1 9 10 1 9 10 1 9 10 11 12 32 11 12 32 11 12 32 13 14 34 13 14 34 13 14 34 15 16 37 15 16 37 15 16 37 22 43 44 22 43 44 22 43 44 17 18 19 17 18 19 17 18 19 45 46 47 45 46 47 45 46</array>
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="116">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.2734"
                                 y3="-0.2852"
                                 z3="-0.2185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="7.3095"
                                 y3="1.6517"
                                 z3="-0.8642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-0.3151"
                                 y3="-0.9644"
                                 z3="-1.7124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-1.4442"
                                 y3="-2.7708"
                                 z3="-1.2904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-0.1011"
                                 y3="-3.2341"
                                 z3="0.9564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="1.1260"
                                 y3="-3.0682"
                                 z3="-0.8277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="-2.2996"
                                 y3="-1.7735"
                                 z3="1.0863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a8"
                                 x3="-1.1499"
                                 y3="0.0509"
                                 z3="0.7997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a9"
                                 x3="2.2107"
                                 y3="-2.2225"
                                 z3="1.4979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a10"
                                 x3="0.6570"
                                 y3="-0.7306"
                                 z3="1.7647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a11"
                                 x3="-3.6252"
                                 y3="-1.3728"
                                 z3="-1.2249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a12"
                                 x3="-2.4894"
                                 y3="0.4430"
                                 z3="-1.6190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a13"
                                 x3="-4.4814"
                                 y3="-0.3789"
                                 z3="1.1693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a14"
                                 x3="-3.3294"
                                 y3="1.4458"
                                 z3="0.8689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a15"
                                 x3="-5.8164"
                                 y3="0.0211"
                                 z3="-1.1455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a16"
                                 x3="-4.6873"
                                 y3="1.8380"
                                 z3="-1.5438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a17"
                                 x3="-6.7309"
                                 y3="1.0545"
                                 z3="1.2131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a18"
                                 x3="-7.1271"
                                 y3="2.3124"
                                 z3="-0.5240">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a19"
                                 x3="-5.5796"
                                 y3="2.8822"
                                 z3="0.8928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.7845"
                                 y3="-1.0277"
                                 z3="-1.3553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.4628"
                                 y3="0.9000"
                                 z3="-0.4277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a22"
                                 x3="6.1897"
                                 y3="0.9551"
                                 z3="0.1011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a23"
                                 x3="7.6029"
                                 y3="3.0832"
                                 z3="-0.1389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.7127"
                                 y3="1.9217"
                                 z3="-2.1590">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a25"
                                 x3="8.5209"
                                 y3="0.8582"
                                 z3="-0.7710">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a26"
                                 x3="3.5831"
                                 y3="0.1310"
                                 z3="0.8113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-0.7834"
                                 y3="-1.7330"
                                 z3="-0.6991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.3950"
                                 y3="-2.3323"
                                 z3="0.0584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.7867"
                                 y3="-0.9447"
                                 z3="0.1324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="1.3459"
                                 y3="-1.4173"
                                 z3="0.8167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-2.9683"
                                 y3="-0.3425"
                                 z3="-0.6201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-3.9708"
                                 y3="0.4454"
                                 z3="0.2114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="4.7420"
                                 y3="-0.7915"
                                 z3="0.8839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-5.1490"
                                 y3="1.0455"
                                 z3="-0.5417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="3.2967"
                                 y3="0.7802"
                                 z3="2.1134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="5.7817"
                                 y3="-0.3847"
                                 z3="-0.1444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-6.1481"
                                 y3="1.8280"
                                 z3="0.2735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="3.9883"
                                 y3="2.1270"
                                 z3="2.1766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.4288"
                                 y3="-1.8263"
                                 z3="0.7153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.2009"
                                 y3="-0.7592"
                                 z3="1.8786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.2218"
                                 y3="0.9602"
                                 z3="2.2141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.5811"
                                 y3="0.1453"
                                 z3="2.9588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.3809"
                                 y3="-0.4517"
                                 z3="-1.1608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.6508"
                                 y3="-1.0470"
                                 z3="-0.0714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.0758"
                                 y3="2.0130"
                                 z3="2.2089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.7371"
                                 y3="2.7448"
                                 z3="1.3080">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.6853"
                                 y3="2.6667"
                                 z3="3.0795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="8.2669"
                                 y3="3.6560"
                                 z3="-0.5897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a26 a33" order="S"/>
                           <bond atomRefs2="a26 a35" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a40" order="S"/>
                           <bond atomRefs2="a33 a39" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a38" order="S"/>
                           <bond atomRefs2="a35 a42" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a44" order="S"/>
                           <bond atomRefs2="a36 a43" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 10 F 17 N 1 O 6 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">641.2343544000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H10F17NO6S2/c1-2-30(3-4-36-38(33,34)35)37(31,32)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h33H,2-4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:38,35,33,36,31,29,32,27,34,28,37,30,11,12,7,8,13,14,3,4,15,16,5,6,17,18,19,9,10,26,20,21,23,24,25,22,1,2/E:(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27)(28,29)(31,32)(34,35)/CRV:31.1,32.1,34.1,35.1/rA:48SSFFFFFFFFFFFFFFFFFO1O1OOO1O1NCCCCCCCCCCCCHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;s1;s1;s2;s2;s2;s2;s1;s3s4;s5s6s27;s7s8s27;s1s9s10s28;s11s12s29;s13s14s31;s26;s15s16s32;s26;s22s33;s17s18s19s34;s35;s33;s33;s35;s35;s36;s36;s38;s38;s38;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="4.796643"
                                 y3="2.075946"
                                 z3="2.487241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.333013"
                                 y3="-1.29167"
                                 z3="-0.121666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.316982"
                                 y3="-0.798801"
                                 z3="1.285241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.698666"
                                 y3="1.54869"
                                 z3="2.297047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.725141"
                                 y3="0.203063"
                                 z3="2.893982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.348797"
                                 y3="0.723921"
                                 z3="-1.406591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.416373"
                                 y3="-0.698132"
                                 z3="-1.058852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.799261"
                                 y3="1.641642"
                                 z3="2.342744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.707592"
                                 y3="2.954315"
                                 z3="1.827395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.702152"
                                 y3="2.406306"
                                 z3="3.538035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="10.079761"
                                 y3="1.62311"
                                 z3="0.842013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a26 a35" order="S"/>
                           <bond atomRefs2="a26 a33" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a39" order="S"/>
                           <bond atomRefs2="a33 a40" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a38" order="S"/>
                           <bond atomRefs2="a35 a42" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a44" order="S"/>
                           <bond atomRefs2="a36 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a38 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 10 F 17 N 1 O 6 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">641.2343544000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8F17.C4H10NO6S2/c9-1(10)2(11,12)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)25;1-2-5(12(6)7)3-4-11-13(8,9)10/h;8H,2-4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,28,27,29,31,32,34,37,9,10,5,6,3,4,7,8,11,12,13,14,15,16,17,18,19;38,35,33,36,26,20,21,23,24,25,22,1,2/E:(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25);(6,7)(9,10)/CRV:1.3;6.1,7.1,9.1,10.1,12.3/rA:48S3SFFFFFFFFFFFFFFFFFO1O1OOO1O1NCCCC3CCCCCCCCHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;s1;s1;s2;s2;s2;s2;s1;s3s4;s5s6s27;s7s8s27;s9s10s28;s11s12s29;s13s14s31;s26;s15s16s32;s26;s22s33;s17s18s19s34;s35;s33;s33;s35;s35;s36;s36;s38;s38;s38;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 6.198451 0.000000 3.243642 9.070306 0.000000 4.999526 10.700402 2.292278 0.000000 4.472153 9.835989 3.643875 2.742718 0.000000 3.425046 8.348333 2.747266 2.707990 2.279567 0.000000 5.120297 11.184300 3.621717 3.064430 2.711346 4.249683 0.000000 3.939195 10.088260 2.637896 3.607368 3.998138 4.461174 2.289042 0.000000 2.841206 7.303453 4.317819 4.793150 2.788385 2.750159 4.508504 4.690330 0.000000 2.890897 8.524625 3.678610 4.394359 2.906892 3.632483 2.939224 2.789002 2.281142 0.000000 6.805183 12.916144 4.087499 2.802931 4.334822 5.301760 2.660865 3.618889 6.638556 5.367730 0.000000 5.861440 11.818954 2.833146 2.804669 5.012448 5.045902 3.622503 3.037557 6.639068 5.378714 2.291840 0.000000 6.754344 12.874307 5.028047 4.960904 5.501456 6.690477 2.809479 2.850057 6.957551 4.915248 3.040377 3.620710 0.000000 6.418897 12.378304 4.382235 5.000942 6.336509 6.773014 4.064026 2.812217 7.479501 5.566820 3.620854 2.661003 2.287711 0.000000 8.858916 15.055189 6.422285 5.601901 6.758748 7.979785 4.387998 5.031745 8.857491 7.120384 2.829019 4.077615 2.652220 3.614644 0.000000 8.492455 14.547415 5.630274 5.085324 7.050716 7.627617 5.034854 4.977231 9.032926 7.477002 2.851179 2.825989 3.622720 3.051875 2.288832 0.000000 9.101208 15.061924 7.229040 7.321902 8.336695 9.319838 5.678158 5.256496 9.742253 7.631928 5.012264 5.138380 2.894760 3.008267 2.965925 3.637411 0.000000 10.480553 16.551145 8.054509 7.700026 9.172493 10.097616 6.702199 6.629799 11.010578 9.105644 5.123475 5.440899 4.294206 4.207453 2.680090 2.910411 2.271181 0.000000 9.137607 14.980400 6.834926 7.079311 8.758015 9.252118 6.386352 5.568210 10.198712 8.293007 5.060888 4.411342 4.030666 2.776861 3.632988 2.733287 2.275369 2.263200 0.000000 1.617697 6.006336 3.101487 4.847425 4.873618 3.101778 5.884491 4.776995 3.614894 4.173658 7.078265 5.894175 7.592527 6.976026 9.387770 8.688436 9.851658 10.972326 9.551561 0.000000 1.613057 7.019860 3.455839 5.443251 5.213205 4.592305 5.002110 3.267634 3.977116 3.016984 6.651158 5.535337 5.979816 5.452163 8.279460 7.932413 8.042863 9.610355 8.131632 2.854117 0.000000 4.574574 1.838607 7.611995 9.188049 8.147473 6.849422 9.441879 8.441358 5.546939 6.722459 11.303332 10.357655 11.187113 10.860463 13.403356 13.045215 13.472644 14.994069 13.534613 4.662397 5.460561 0.000000 7.198138 1.827497 10.218577 11.668228 10.414081 9.179695 11.899368 11.033333 7.729754 9.107338 13.851849 12.989450 13.728451 13.491094 15.974329 15.682677 16.043093 17.614123 16.171409 7.233897 8.064797 2.656633 0.000000 6.776020 1.604885 9.654154 11.494947 10.797240 9.341787 11.837963 10.490144 8.289888 9.175658 13.540770 12.277157 13.237659 12.576871 15.501266 14.930830 15.209219 16.783009 15.083051 6.689824 7.270152 2.846657 2.781364 0.000000 6.572342 1.605815 9.088582 10.586406 9.917656 8.185971 11.493730 10.489582 7.595692 9.035751 13.005439 11.867568 13.322949 12.745199 15.323166 14.664158 15.553645 16.869453 15.304025 5.993237 7.601288 2.809590 2.819886 2.800123 0.000000 1.811717 4.826633 5.020759 6.573371 5.475100 4.554616 6.436054 5.473046 3.018531 3.710535 8.412776 7.641401 8.171161 8.033927 10.411362 10.221324 10.560002 12.084659 10.776128 2.747248 2.785144 3.047906 5.571184 5.500066 5.462771 0.000000 3.777991 9.750734 1.412935 1.414612 2.436016 2.402628 2.443508 2.425358 3.873122 3.136073 3.205072 2.839885 4.417497 4.427122 5.722952 5.357992 6.940455 7.726623 6.880499 3.945006 4.085196 8.166264 10.707167 10.456523 9.809439 5.393163 0.000000 3.221627 8.846829 2.416502 2.394470 1.425060 1.416888 2.921169 3.289307 2.407355 2.444240 4.435965 4.417449 5.427326 5.769668 6.926816 6.846741 8.156967 9.093955 8.333904 3.523621 4.013535 7.198193 9.614870 9.715832 8.921728 4.482389 1.579258 0.000000 4.504377 10.688054 2.426882 2.425490 3.132448 3.873264 1.411868 1.412697 4.644240 3.115561 2.430196 2.436119 2.845860 3.205463 4.438028 4.426355 5.464852 6.435168 5.705795 5.066081 4.281488 9.032873 11.598550 11.256825 10.928071 6.078052 1.579401 2.709409 0.000000 2.180896 7.787195 3.070468 3.835501 2.431176 2.380265 3.482063 3.320738 1.411846 1.398803 5.527379 5.326225 5.750269 6.095792 7.700660 7.749490 8.467499 9.733047 8.824165 3.096352 3.006708 6.041631 8.464548 8.587090 8.091564 3.152350 2.683060 1.546391 3.362893 0.000000 5.852508 12.010478 3.208431 2.813440 4.371805 5.022000 2.427657 2.429437 6.184617 4.677440 1.412943 1.411410 2.436718 2.432336 3.214017 2.853566 4.512257 5.078233 4.443345 6.210404 5.482228 10.420321 13.023129 12.513669 12.182749 7.522144 2.651773 4.069979 1.580396 4.906870 0.000000 6.695049 12.842382 4.426186 4.386121 5.629735 6.435549 3.193521 2.836469 7.215623 5.359015 2.428859 2.424407 1.412993 1.412583 2.430371 2.440980 2.948484 3.841947 3.194122 7.261532 5.971785 11.239758 13.850363 13.195850 13.158448 8.298910 4.039161 5.356908 2.653661 5.905941 1.578900 0.000000 2.773982 4.104508 5.651690 6.960217 5.759523 4.546815 7.250190 6.558719 3.210059 4.653228 9.124739 8.421510 9.269266 9.164052 11.352168 11.102756 11.763534 13.157319 11.898037 2.992142 4.100435 2.403175 4.751165 5.156062 4.468815 1.479103 5.983286 4.868990 6.933065 3.778210 8.374963 9.330824 0.000000 8.220962 14.361763 5.713600 5.317860 6.801342 7.670949 4.418718 4.406510 8.656530 6.865806 2.836556 3.196405 2.421581 2.427832 1.409147 1.413355 2.449336 2.428390 2.456028 8.678460 7.518763 12.780189 15.398549 14.710762 14.624531 9.854121 5.303112 6.674748 4.041129 7.379472 2.653331 1.577130 10.848905 0.000000 2.800996 5.429988 5.869006 7.317578 5.888377 5.506387 6.540231 5.661869 3.379966 3.624598 8.798819 8.235944 8.109337 8.228536 10.522383 10.607375 10.468987 12.181336 10.969421 4.106497 3.163534 3.644147 5.830803 5.939043 6.368778 1.489270 6.041604 5.116207 6.408824 3.597074 7.900444 8.474279 2.592627 10.048623 0.000000 3.674216 2.799998 6.440374 7.934430 7.080911 5.552768 8.533304 7.610354 4.688713 6.026028 10.209471 9.245551 10.410771 10.034345 12.465676 11.999197 12.759821 14.122473 12.696636 3.411622 4.853171 1.488513 3.847321 3.908324 3.009917 2.527085 7.020093 6.071153 8.047085 5.113006 9.389774 10.344227 1.538640 11.845097 3.653423 0.000000 9.168913 15.200182 6.874906 6.786691 8.212274 9.033576 5.703363 5.344087 9.850692 7.900762 4.406038 4.416329 3.201445 2.835599 2.416335 2.412123 1.401223 1.397851 1.396124 9.703876 8.244140 13.652501 16.272434 15.404938 15.552549 10.763170 6.634616 8.003202 5.307082 8.537590 4.040825 2.655503 11.870701 1.575898 10.860157 12.812187 0.000000 4.020954 4.735001 7.193128 8.786955 7.424203 6.929840 8.007252 6.966248 4.853050 5.111230 10.247297 9.554782 9.372192 9.369331 11.860698 11.907803 11.557876 13.369614 12.048649 5.131833 4.174328 3.187886 4.983133 4.978245 5.975153 2.496209 7.498697 6.627598 7.833023 5.123380 9.278547 9.749526 3.270594 11.325264 1.540127 3.804985 12.021793 0.000000 2.728970 4.862296 5.088148 6.175263 5.044759 3.626806 6.802081 6.310499 2.763609 4.488439 8.515278 7.882894 8.998720 8.918037 10.901819 10.598944 11.566380 12.805285 11.623558 2.578587 4.279823 3.333060 5.555213 6.009316 4.903804 2.134458 5.349563 4.173444 6.473008 3.363857 7.877564 8.975126 1.107266 10.440945 3.356230 2.131471 11.564344 4.285112 0.000000 3.618628 4.216320 6.484115 7.597866 6.036977 5.121790 7.642289 7.170957 3.321157 4.941239 9.693704 9.196737 9.759636 9.868808 11.880734 11.808995 12.334255 13.784678 12.632083 4.033015 4.854118 2.529129 4.415601 5.370807 4.712366 2.111529 6.634267 5.366481 7.513222 4.205209 9.018840 9.952118 1.105230 11.477071 2.631838 2.179501 12.514612 3.159070 1.786198 0.000000 2.702749 6.324291 5.471309 6.986108 5.714133 5.551938 5.908894 4.861628 3.574883 3.093457 8.173303 7.597363 7.207824 7.326202 9.697421 9.832468 9.470528 11.253853 10.036503 4.230727 2.524242 4.584539 6.837865 6.668905 7.264726 2.104699 5.630703 4.922690 5.758852 3.409642 7.200165 7.623250 3.465837 9.196650 1.105366 4.510047 9.924139 2.171562 4.072949 3.659241 0.000000 3.372924 5.919612 6.212157 7.350405 5.546985 5.444369 6.426379 5.938244 2.945926 3.503257 8.824491 8.538769 8.225915 8.624864 10.583427 10.850211 10.734777 12.417910 11.382242 4.642951 3.930160 4.116042 6.048226 6.613694 6.798368 2.138531 6.146298 5.021053 6.517477 3.517412 8.069582 8.699042 2.807999 10.252063 1.109403 4.096517 11.144305 2.195734 3.420215 2.475023 1.794629 0.000000 3.407455 3.135917 5.981299 7.676427 7.196717 5.510137 8.435441 7.281010 5.040520 6.088994 9.920300 8.737764 10.123806 9.518460 12.139808 11.503136 12.327043 13.646727 12.104059 2.896092 4.440014 2.144825 4.545891 3.908525 3.231545 2.701662 6.758241 6.033921 7.779930 5.170811 9.017233 9.939670 2.191937 11.414668 3.974633 1.103064 12.325413 4.158698 2.597202 3.092839 4.628215 4.626282 0.000000 4.454287 2.903800 6.921797 8.217944 7.365336 5.707438 9.084649 8.331884 5.091293 6.705937 10.659768 9.752621 11.120614 10.770054 13.051750 12.542962 13.534924 14.792713 13.413835 3.918278 5.776494 2.134071 3.818387 4.273137 2.577439 3.455416 7.456287 6.436544 8.620429 5.657673 9.940783 11.005625 2.176555 12.469997 4.591945 1.105826 13.514059 4.784747 2.360296 2.591055 5.489227 4.866188 1.811871 0.000000 4.514604 3.897506 7.748772 9.275467 7.835518 7.179749 8.726061 7.797447 5.123480 5.803792 10.945094 10.259951 10.279889 10.274568 12.710216 12.712372 12.545243 14.299144 12.979842 5.377712 4.963351 2.424828 3.933416 4.320210 5.175733 2.770790 8.062825 7.065830 8.559473 5.615228 10.032953 10.615772 3.018575 12.192572 2.202049 3.319442 12.956499 1.102153 4.102136 2.703084 3.102324 2.583669 3.886212 4.174473 0.000000 4.048915 4.602061 7.162215 8.967011 7.914138 7.251449 8.299687 6.975720 5.478471 5.516520 10.386376 9.469954 9.430690 9.179110 11.930605 11.822038 11.432326 13.255287 11.785522 5.059732 3.945645 3.258223 5.152850 4.535910 5.878116 2.772063 7.652854 6.969313 7.958852 5.518448 9.312309 9.711986 3.677628 11.276795 2.186858 3.898392 11.880555 1.102207 4.686954 3.840725 2.496425 3.110017 3.980510 4.958903 1.783378 0.000000 4.843065 5.593141 7.894968 9.402473 7.879776 7.664986 8.284507 7.335314 5.380544 5.418067 10.647631 10.095766 9.521416 9.687711 12.074555 12.299035 11.651980 13.563561 12.327387 6.095885 4.801218 4.155292 5.592237 5.736907 6.920439 3.440724 8.084015 7.214508 8.247696 5.672892 9.694539 10.041293 4.242963 11.603807 2.165525 4.868093 12.233182 1.105547 5.215813 3.965578 2.507889 2.494721 5.262879 5.805813 1.793622 1.796283 0.000000 8.016360 2.326650 11.066351 12.587892 11.365322 10.134937 12.769513 11.822265 8.665168 9.949539 14.732331 13.813444 14.507816 14.221071 16.798562 16.491788 16.750867 18.368102 16.874358 8.072629 8.774354 3.458853 1.003159 2.743392 3.341373 6.390286 11.598434 10.544286 12.449902 9.362007 13.862161 14.637870 5.676505 16.191257 6.561838 4.724468 17.012351 5.551861 6.515346 5.361545 7.523511 6.827028 5.314770 4.735173 4.535992 5.621679 6.066351 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2203439 0.0298401 0.0287872</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= 357 358 358 358 360 MxSgAt= 48 MxSgA2= 48.</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 32896 NPrTT= 171646 LenC2= 20644 LenP2D= 59818.</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= 416 RedAO= T EigKep= 1.65D-03 NBF= 416</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 416 1.00D-06 EigRej= -1.00D+00 NBFU= 416</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= 347 349 350 350 351 MxSgAt= 48 MxSgA2= 48.</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">-3458.03132257819</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3456.47153404561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.559788532582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3458.60170240090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.130168355288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3458.69680824570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.095105844799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3459.29984846402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.603040218321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3459.34229089429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042442430269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3459.35653082457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014239930282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3459.35897165514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002440830571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3459.35940937663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000437721490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3459.35941906493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009688298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3459.35888691211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000532152815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3459.35888824099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001328877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3459.35888699159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001249398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3459.35889335631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006364717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3459.35889365825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000301941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3459.35889367669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3459.35889367758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3459.35889367767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3459.35889367770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</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">-3459.35889368</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.452627619518e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.026886305524e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.318998180625e+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=      543638 IEndB=      543638 NGot=  2818572288 MDV=  2818218763</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2818218763 LenY=  2818045266</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">9.40189357e-01 9.29497305e-02 1.81009613e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="48">16 16 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.060475552 0.006577469 0.090049969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020260409 0.014199879 0.035216356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022130953 0.030494438 -0.033234933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020036066 -0.037484699 -0.013605472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019757685 -0.028263192 0.033681335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021773607 -0.020304668 -0.030352382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016793139 -0.034504754 0.030797251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010766113 0.043371568 0.007489133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032676820 -0.026936849 0.016308492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006573505 0.017436375 0.036712820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026678494 -0.036961231 -0.017156743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018061410 0.033866150 -0.031036887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019616038 -0.032012647 0.030945719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025226147 0.039194603 0.018712623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028730770 -0.035701206 -0.016599765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016418556 0.034835705 -0.030195617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019059725 -0.029013577 0.031358811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029480239 0.012426736 -0.030731005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023568449 0.036515214 0.020508080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.065079630 -0.089945601 -0.130270617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.097130655 0.135643538 -0.018187640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043820613 0.020880806 0.070114507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005106337 0.060796509 0.054168681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.068907088 0.030043522 -0.148391723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.141550453 -0.093582309 0.009179703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029194779 -0.006804145 0.037341526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006838192 0.003614870 0.006006955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000997613 0.006040185 0.005314751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008796108 0.003712631 -0.000651785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040093824 -0.034298102 0.010141861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003681985 -0.003847949 -0.002969115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001504754 0.000801116 -0.000291468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002412739 0.009919553 -0.015419652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008988381 -0.008869519 -0.003969326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014802282 0.018526751 -0.005094408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002096296 -0.033950074 -0.018097189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000911519 0.002264709 0.004352958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007510990 0.006673941 0.004977764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003405900 -0.008251262 -0.005454484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002676123 0.004445935 0.005556766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007417764 0.000174633 -0.000991756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002389044 -0.007531275 0.002615962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005594751 -0.002698599 -0.006004398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006840623 -0.006823324 0.000838883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006248248 0.000345347 -0.002099586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001502522 0.000906456 -0.003864070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002445303 0.003537577 0.006883694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003039614 0.000538768 -0.004604578</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.148391723</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.036155925</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">-3459.58788678226</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3459.58790038986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013607598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3459.58789728930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003100553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3459.58790064999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003360687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3459.58790069319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3459.58790072003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3459.58790072720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3459.58790072739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3459.58790072749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3459.58790072739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000091</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">-3459.58790073</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.446669025454e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.956162357263e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.970842470282e+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=      543638 IEndB=      543638 NGot=  2818572288 MDV=  2818218763</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2818218763 LenY=  2818045266</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="416">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416</array>
                     <array dataType="xsd:string" dictRef="x:label" size="416">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.446669025454D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT26867.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-22T18:49:16.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">S S F F F F F F F F F F F F F F F F F O O O O O O N C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">1.146298 1.307863 -0.086528 -0.100034 -0.096497 -0.082580 -0.101288 -0.104705 -0.090387 -0.078270 -0.101595 -0.094476 -0.105110 -0.101301 -0.108930 -0.103445 -0.105257 -0.100188 -0.105575 -0.504879 -0.488205 -0.450236 -0.589019 -0.483715 -0.505649 -0.377305 0.217145 0.236110 0.171657 -0.053770 0.246718 0.188843 -0.381467 0.178897 -0.312494 -0.213023 0.329205 -0.649037 0.268105 0.251823 0.251441 0.237418 0.273086 0.245260 0.240443 0.244721 0.211070 0.428860</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="416">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416</array>
                        <array dataType="xsd:string"
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                        z3="-0.61417845"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-6.89804177"
                        y3="1.46256189"
                        z3="-0.22967022"/>
                  <atom elementType="C"
                        id="a38"
                        x3="4.79664348"
                        y3="2.07594573"
                        z3="2.48724075"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.33301299"
                        y3="-1.29167019"
                        z3="-0.1216663"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.3169817"
                        y3="-0.79880074"
                        z3="1.28524058"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.6986663"
                        y3="1.54869048"
                        z3="2.29704743"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.72514054"
                        y3="0.20306318"
                        z3="2.89398215"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.3487974"
                        y3="0.72392147"
                        z3="-1.40659086"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.41637322"
                        y3="-0.69813185"
                        z3="-1.05885219"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.79926067"
                        y3="1.6416415"
                        z3="2.34274437"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.70759244"
                        y3="2.9543151"
                        z3="1.8273947"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.70215166"
                        y3="2.40630628"
                        z3="3.53803486"/>
                  <atom elementType="H"
                        id="a48"
                        x3="10.07976105"
                        y3="1.62310984"
                        z3="0.84201341"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a39" order="S"/>
                  <bond atomRefs2="a33 a40" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a35 a41" order="S"/>
                  <bond atomRefs2="a36 a44" order="S"/>
                  <bond atomRefs2="a36 a43" order="S"/>
                  <bond atomRefs2="a38 a47" order="S"/>
                  <bond atomRefs2="a38 a46" order="S"/>
                  <bond atomRefs2="a38 a45" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">641.2343544000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8F17.C4H10NO6S2/c9-1(10)2(11,12)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)25;1-2-5(12(6)7)3-4-11-13(8,9)10/h;8H,2-4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,28,27,29,31,32,34,37,9,10,5,6,3,4,7,8,11,12,13,14,15,16,17,18,19;38,35,33,36,26,20,21,23,24,25,22,1,2/E:(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25);(6,7)(9,10)/CRV:1.3;6.1,7.1,9.1,10.1,12.3/rA:48S3SFFFFFFFFFFFFFFFFFO1O1OOO1O1NCCCC3CCCCCCCCHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;s1;s1;s2;s2;s2;s2;s1;s3s4;s5s6s27;s7s8s27;s9s10s28;s11s12s29;s13s14s31;s26;s15s16s32;s26;s22s33;s17s18s19s34;s35;s33;s33;s35;s35;s36;s36;s38;s38;s38;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000017509</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">138</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H10F17NO6S2)]</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="2.21115"
                        y3="0.42439"
                        z3="-0.11192"/>
                  <atom elementType="S"
                        id="a2"
                        x3="8.29646"
                        y3="1.47583"
                        z3="-0.64508"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-0.48289"
                        y3="-0.5904"
                        z3="-1.60644"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-1.57469"
                        y3="-2.59135"
                        z3="-1.36413"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-0.22314"
                        y3="-3.17367"
                        z3="0.95032"/>
                  <atom elementType="F"
                        id="a6"
                        x3="1.0832"
                        y3="-2.72136"
                        z3="-0.86222"/>
                  <atom elementType="F"
                        id="a7"
                        x3="-2.29381"
                        y3="-1.48223"
                        z3="1.40056"/>
                  <atom elementType="F"
                        id="a8"
                        x3="-1.68451"
                        y3="0.51602"
                        z3="0.4649"/>
                  <atom elementType="F"
                        id="a9"
                        x3="2.19347"
                        y3="-1.90332"
                        z3="1.51717"/>
                  <atom elementType="F"
                        id="a10"
                        x3="0.4292"
                        y3="-0.52572"
                        z3="1.95672"/>
                  <atom elementType="F"
                        id="a11"
                        x3="-4.14882"
                        y3="-1.97394"
                        z3="-0.44264"/>
                  <atom elementType="F"
                        id="a12"
                        x3="-3.2946"
                        y3="-0.44776"
                        z3="-1.92372"/>
                  <atom elementType="F"
                        id="a13"
                        x3="-4.36588"
                        y3="0.4149"
                        z3="1.42556"/>
                  <atom elementType="F"
                        id="a14"
                        x3="-4.07959"
                        y3="1.64604"
                        z3="-0.48126"/>
                  <atom elementType="F"
                        id="a15"
                        x3="-6.53908"
                        y3="-0.80632"
                        z3="0.51999"/>
                  <atom elementType="F"
                        id="a16"
                        x3="-6.10543"
                        y3="-0.3024"
                        z3="-1.67017"/>
                  <atom elementType="F"
                        id="a17"
                        x3="-6.66312"
                        y3="2.12028"
                        z3="0.98509"/>
                  <atom elementType="F"
                        id="a18"
                        x3="-8.24638"
                        y3="1.09756"
                        z3="-0.28203"/>
                  <atom elementType="F"
                        id="a19"
                        x3="-6.64508"
                        y3="2.34834"
                        z3="-1.27875"/>
                  <atom elementType="O"
                        id="a20"
                        x3="2.58045"
                        y3="-0.10559"
                        z3="-1.59505"/>
                  <atom elementType="O"
                        id="a21"
                        x3="1.33091"
                        y3="1.74322"
                        z3="0.18442"/>
                  <atom elementType="O"
                        id="a22"
                        x3="6.73942"
                        y3="0.99136"
                        z3="0.20428"/>
                  <atom elementType="O"
                        id="a23"
                        x3="9.33604"
                        y3="0.95438"
                        z3="0.76457"/>
                  <atom elementType="O"
                        id="a24"
                        x3="8.41265"
                        y3="3.07023"
                        z3="-0.78672"/>
                  <atom elementType="O"
                        id="a25"
                        x3="8.53469"
                        y3="0.50442"
                        z3="-1.90135"/>
                  <atom elementType="N"
                        id="a26"
                        x3="3.77894"
                        y3="0.55903"
                        z3="0.78597"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-0.98451"
                        y3="-1.51419"
                        z3="-0.66231"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.24964"
                        y3="-2.12128"
                        z3="0.11382"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-2.11424"
                        y3="-0.79884"
                        z3="0.17822"/>
                  <atom elementType="C"
                        id="a30"
                        x3="1.14214"
                        y3="-1.1621"
                        z3="0.93525"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-3.51164"
                        y3="-0.71789"
                        z3="-0.55551"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-4.48255"
                        y3="0.38743"
                        z3="0.01766"/>
                  <atom elementType="C"
                        id="a33"
                        x3="4.80581"
                        y3="-0.42486"
                        z3="0.37948"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-6.00267"
                        y3="0.17063"
                        z3="-0.34229"/>
                  <atom elementType="C"
                        id="a35"
                        x3="3.68216"
                        y3="1.05643"
                        z3="2.18639"/>
                  <atom elementType="C"
                        id="a36"
                        x3="5.83925"
                        y3="0.13376"
                        z3="-0.61418"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-6.89804"
                        y3="1.46256"
                        z3="-0.22967"/>
                  <atom elementType="C"
                        id="a38"
                        x3="4.79664"
                        y3="2.07595"
                        z3="2.48724"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.33301"
                        y3="-1.29167"
                        z3="-0.12167"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.31698"
                        y3="-0.7988"
                        z3="1.28524"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.69867"
                        y3="1.54869"
                        z3="2.29705"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.72514"
                        y3="0.20306"
                        z3="2.89398"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.3488"
                        y3="0.72392"
                        z3="-1.40659"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.41637"
                        y3="-0.69813"
                        z3="-1.05885"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.79926"
                        y3="1.64164"
                        z3="2.34274"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.70759"
                        y3="2.95432"
                        z3="1.8274"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.70215"
                        y3="2.40631"
                        z3="3.53804"/>
                  <atom elementType="H"
                        id="a48"
                        x3="10.07976"
                        y3="1.62311"
                        z3="0.84201"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a39" order="S"/>
                  <bond atomRefs2="a33 a40" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a35 a41" order="S"/>
                  <bond atomRefs2="a36 a44" order="S"/>
                  <bond atomRefs2="a36 a43" order="S"/>
                  <bond atomRefs2="a38 a47" order="S"/>
                  <bond atomRefs2="a38 a46" order="S"/>
                  <bond atomRefs2="a38 a45" order="S"/>
               </bondArray>
               <formula concise="C 12 H 10 F 17 N 1 O 6 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">641.2343544000001</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/C8F17.C4H10NO6S2/c9-1(10)2(11,12)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)25;1-2-5(12(6)7)3-4-11-13(8,9)10/h;8H,2-4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,28,27,29,31,32,34,37,9,10,5,6,3,4,7,8,11,12,13,14,15,16,17,18,19;38,35,33,36,26,20,21,23,24,25,22,1,2/E:(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25);(6,7)(9,10)/CRV:1.3;6.1,7.1,9.1,10.1,12.3/rA:48S3SFFFFFFFFFFFFFFFFFO1O1OOO1O1NCCCC3CCCCCCCCHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;s1;s1;s2;s2;s2;s2;s1;s3s4;s5s6s27;s7s8s27;s9s10s28;s11s12s29;s13s14s31;s26;s15s16s32;s26;s22s33;s17s18s19s34;s35;s33;s33;s35;s35;s36;s36;s38;s38;s38;s23;/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-6092.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=000017509-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000017509</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">32 32 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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="48">0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000195 0.000049 0.113806 0.024813</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">-2.120362e-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">5684.5242845839</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">416</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">976</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">416</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">161</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">161</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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="2.211146"
                                 y3="0.42439"
                                 z3="-0.11192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="8.296457"
                                 y3="1.475834"
                                 z3="-0.645076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-0.482889"
                                 y3="-0.590399"
                                 z3="-1.606441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-1.574694"
                                 y3="-2.591345"
                                 z3="-1.364127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-0.223136"
                                 y3="-3.173673"
                                 z3="0.950324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="1.083199"
                                 y3="-2.721357"
                                 z3="-0.862222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="-2.293814"
                                 y3="-1.482229"
                                 z3="1.400555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a8"
                                 x3="-1.684511"
                                 y3="0.516021"
                                 z3="0.464895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a9"
                                 x3="2.193468"
                                 y3="-1.903316"
                                 z3="1.517166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a10"
                                 x3="0.429202"
                                 y3="-0.52572"
                                 z3="1.956715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a11"
                                 x3="-4.148817"
                                 y3="-1.973944"
                                 z3="-0.442644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a12"
                                 x3="-3.294596"
                                 y3="-0.447759"
                                 z3="-1.923724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a13"
                                 x3="-4.365876"
                                 y3="0.414902"
                                 z3="1.425561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a14"
                                 x3="-4.079592"
                                 y3="1.646042"
                                 z3="-0.481257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a15"
                                 x3="-6.539079"
                                 y3="-0.806323"
                                 z3="0.519985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a16"
                                 x3="-6.105431"
                                 y3="-0.302396"
                                 z3="-1.670166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a17"
                                 x3="-6.663115"
                                 y3="2.12028"
                                 z3="0.985091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a18"
                                 x3="-8.246382"
                                 y3="1.097563"
                                 z3="-0.282025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a19"
                                 x3="-6.645082"
                                 y3="2.348344"
                                 z3="-1.278748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.580452"
                                 y3="-0.105592"
                                 z3="-1.59505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.330908"
                                 y3="1.74322"
                                 z3="0.184421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a22"
                                 x3="6.739423"
                                 y3="0.991362"
                                 z3="0.204281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a23"
                                 x3="9.336037"
                                 y3="0.954375"
                                 z3="0.764569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a24"
                                 x3="8.412648"
                                 y3="3.070228"
                                 z3="-0.786723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a25"
                                 x3="8.53469"
                                 y3="0.504415"
                                 z3="-1.901352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a26"
                                 x3="3.77894"
                                 y3="0.559033"
                                 z3="0.785973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-0.984506"
                                 y3="-1.51419"
                                 z3="-0.662314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.24964"
                                 y3="-2.121277"
                                 z3="0.113819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-2.114237"
                                 y3="-0.798842"
                                 z3="0.178219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="1.14214"
                                 y3="-1.162104"
                                 z3="0.935253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-3.511639"
                                 y3="-0.717889"
                                 z3="-0.555514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.482546"
                                 y3="0.387433"
                                 z3="0.017662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="4.805808"
                                 y3="-0.424862"
                                 z3="0.379479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-6.002669"
                                 y3="0.170634"
                                 z3="-0.34229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="3.682164"
                                 y3="1.05643"
                                 z3="2.186385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="5.839249"
                                 y3="0.13376"
                                 z3="-0.614178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-6.898042"
                                 y3="1.462562"
                                 z3="-0.22967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="4.796643"
                                 y3="2.075946"
                                 z3="2.487241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.333013"
                                 y3="-1.29167"
                                 z3="-0.121666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.316982"
                                 y3="-0.798801"
                                 z3="1.285241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.698666"
                                 y3="1.54869"
                                 z3="2.297047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.725141"
                                 y3="0.203063"
                                 z3="2.893982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.348797"
                                 y3="0.723921"
                                 z3="-1.406591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.416373"
                                 y3="-0.698132"
                                 z3="-1.058852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.799261"
                                 y3="1.641642"
                                 z3="2.342744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.707592"
                                 y3="2.954315"
                                 z3="1.827395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.702152"
                                 y3="2.406306"
                                 z3="3.538035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="10.079761"
                                 y3="1.62311"
                                 z3="0.842013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a26 a35" order="S"/>
                           <bond atomRefs2="a26 a33" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a39" order="S"/>
                           <bond atomRefs2="a33 a40" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a38" order="S"/>
                           <bond atomRefs2="a35 a42" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a44" order="S"/>
                           <bond atomRefs2="a36 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a38 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 10 F 17 N 1 O 6 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">641.2343544000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8F17.C4H10NO6S2/c9-1(10)2(11,12)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)25;1-2-5(12(6)7)3-4-11-13(8,9)10/h;8H,2-4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,28,27,29,31,32,34,37,9,10,5,6,3,4,7,8,11,12,13,14,15,16,17,18,19;38,35,33,36,26,20,21,23,24,25,22,1,2/E:(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25);(6,7)(9,10)/CRV:1.3;6.1,7.1,9.1,10.1,12.3/rA:48S3SFFFFFFFFFFFFFFFFFO1O1OOO1O1NCCCC3CCCCCCCCHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;s1;s1;s2;s2;s2;s2;s1;s3s4;s5s6s27;s7s8s27;s9s10s28;s11s12s29;s13s14s31;s26;s15s16s32;s26;s22s33;s17s18s19s34;s35;s33;s33;s35;s35;s36;s36;s38;s38;s38;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 6.198451 0.000000 3.243642 9.070306 0.000000 4.999526 10.700402 2.292278 0.000000 4.472153 9.835989 3.643875 2.742717 0.000000 3.425046 8.348333 2.747267 2.707989 2.279567 0.000000 5.120297 11.184301 3.621717 3.064431 2.711346 4.249684 0.000000 3.939195 10.088260 2.637896 3.607368 3.998137 4.461174 2.289042 0.000000 2.841206 7.303453 4.317819 4.793149 2.788385 2.750159 4.508504 4.690329 0.000000 2.890897 8.524625 3.678610 4.394360 2.906892 3.632484 2.939224 2.789002 2.281142 0.000000 6.805183 12.916145 4.087499 2.802931 4.334822 5.301760 2.660865 3.618889 6.638556 5.367731 0.000000 5.861439 11.818953 2.833145 2.804670 5.012447 5.045902 3.622502 3.037556 6.639067 5.378713 2.291840 0.000000 6.754344 12.874307 5.028047 4.960905 5.501456 6.690478 2.809479 2.850057 6.957551 4.915248 3.040377 3.620709 0.000000 6.418896 12.378303 4.382235 5.000942 6.336508 6.773014 4.064025 2.812217 7.479500 5.566820 3.620854 2.661002 2.287710 0.000000 8.858916 15.055190 6.422285 5.601901 6.758748 7.979785 4.387998 5.031745 8.857491 7.120384 2.829019 4.077616 2.652220 3.614645 0.000000 8.492456 14.547415 5.630274 5.085324 7.050716 7.627617 5.034854 4.977231 9.032926 7.477003 2.851179 2.825989 3.622719 3.051875 2.288833 0.000000 9.101208 15.061924 7.229040 7.321903 8.336695 9.319839 5.678158 5.256496 9.742253 7.631928 5.012264 5.138380 2.894760 3.008267 2.965925 3.637411 0.000000 10.480553 16.551145 8.054509 7.700026 9.172492 10.097617 6.702199 6.629799 11.010578 9.105645 5.123475 5.440899 4.294206 4.207453 2.680091 2.910411 2.271182 0.000000 9.137607 14.980401 6.834926 7.079312 8.758015 9.252118 6.386352 5.568210 10.198711 8.293007 5.060888 4.411342 4.030666 2.776861 3.632988 2.733286 2.275369 2.263199 0.000000 1.617697 6.006336 3.101488 4.847425 4.873618 3.101779 5.884492 4.776995 3.614894 4.173658 7.078265 5.894175 7.592528 6.976026 9.387771 8.688437 9.851658 10.972327 9.551561 0.000000 1.613056 7.019860 3.455839 5.443251 5.213204 4.592305 5.002111 3.267634 3.977115 3.016983 6.651158 5.535337 5.979816 5.452163 8.279461 7.932413 8.042863 9.610355 8.131633 2.854117 0.000000 4.574575 1.838607 7.611995 9.188048 8.147474 6.849422 9.441880 8.441358 5.546939 6.722459 11.303332 10.357655 11.187113 10.860463 13.403356 13.045215 13.472644 14.994070 13.534613 4.662396 5.460560 0.000000 7.198138 1.827497 10.218577 11.668227 10.414081 9.179694 11.899368 11.033333 7.729754 9.107338 13.851848 12.989449 13.728451 13.491093 15.974329 15.682676 16.043093 17.614123 16.171409 7.233897 8.064796 2.656632 0.000000 6.776020 1.604885 9.654155 11.494947 10.797240 9.341787 11.837963 10.490145 8.289888 9.175658 13.540770 12.277156 13.237660 12.576871 15.501267 14.930830 15.209219 16.783009 15.083051 6.689823 7.270152 2.846657 2.781364 0.000000 6.572342 1.605814 9.088582 10.586406 9.917656 8.185971 11.493731 10.489582 7.595692 9.035751 13.005439 11.867567 13.322949 12.745199 15.323166 14.664158 15.553644 16.869452 15.304025 5.993236 7.601287 2.809589 2.819886 2.800123 0.000000 1.811717 4.826633 5.020759 6.573371 5.475100 4.554616 6.436055 5.473046 3.018531 3.710535 8.412776 7.641400 8.171161 8.033927 10.411362 10.221324 10.560002 12.084660 10.776128 2.747248 2.785144 3.047906 5.571183 5.500066 5.462770 0.000000 3.777991 9.750734 1.412935 1.414612 2.436015 2.402628 2.443509 2.425358 3.873122 3.136073 3.205073 2.839885 4.417497 4.427122 5.722953 5.357992 6.940455 7.726624 6.880500 3.945006 4.085195 8.166263 10.707167 10.456523 9.809438 5.393163 0.000000 3.221628 8.846830 2.416502 2.394469 1.425060 1.416888 2.921169 3.289306 2.407355 2.444240 4.435965 4.417449 5.427325 5.769667 6.926816 6.846741 8.156966 9.093955 8.333903 3.523621 4.013535 7.198193 9.614870 9.715832 8.921728 4.482389 1.579257 0.000000 4.504377 10.688055 2.426882 2.425491 3.132448 3.873265 1.411868 1.412697 4.644240 3.115562 2.430196 2.436118 2.845859 3.205462 4.438027 4.426355 5.464852 6.435167 5.705794 5.066082 4.281488 9.032874 11.598550 11.256826 10.928071 6.078053 1.579402 2.709409 0.000000 2.180896 7.787195 3.070468 3.835501 2.431176 2.380265 3.482063 3.320737 1.411846 1.398803 5.527378 5.326224 5.750269 6.095791 7.700659 7.749490 8.467499 9.733047 8.824164 3.096351 3.006707 6.041632 8.464548 8.587090 8.091564 3.152350 2.683059 1.546390 3.362893 0.000000 5.852508 12.010478 3.208431 2.813441 4.371805 5.022001 2.427657 2.429437 6.184617 4.677441 1.412944 1.411409 2.436718 2.432335 3.214018 2.853566 4.512258 5.078233 4.443345 6.210404 5.482228 10.420321 13.023128 12.513669 12.182748 7.522145 2.651774 4.069978 1.580395 4.906870 0.000000 6.695048 12.842381 4.426186 4.386122 5.629734 6.435549 3.193521 2.836468 7.215622 5.359015 2.428859 2.424407 1.412992 1.412582 2.430372 2.440980 2.948484 3.841947 3.194122 7.261533 5.971785 11.239757 13.850362 13.195850 13.158447 8.298910 4.039161 5.356907 2.653661 5.905940 1.578901 0.000000 2.773981 4.104508 5.651690 6.960217 5.759523 4.546815 7.250190 6.558719 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4.273138 2.577439 3.455415 7.456286 6.436544 8.620429 5.657673 9.940783 11.005624 2.176555 12.469997 4.591944 1.105826 13.514059 4.784748 2.360295 2.591055 5.489227 4.866187 1.811871 0.000000 4.514604 3.897505 7.748773 9.275467 7.835519 7.179750 8.726062 7.797447 5.123480 5.803793 10.945095 10.259950 10.279889 10.274568 12.710217 12.712373 12.545243 14.299144 12.979842 5.377711 4.963351 2.424828 3.933415 4.320210 5.175733 2.770790 8.062825 7.065830 8.559473 5.615229 10.032953 10.615771 3.018575 12.192572 2.202049 3.319442 12.956500 1.102153 4.102136 2.703085 3.102325 2.583669 3.886212 4.174473 0.000000 4.048914 4.602062 7.162215 8.967010 7.914137 7.251449 8.299687 6.975720 5.478471 5.516520 10.386375 9.469953 9.430690 9.179110 11.930605 11.822037 11.432326 13.255287 11.785522 5.059732 3.945644 3.258224 5.152850 4.535911 5.878116 2.772062 7.652854 6.969312 7.958852 5.518448 9.312309 9.711985 3.677628 11.276795 2.186857 3.898392 11.880555 1.102206 4.686954 3.840725 2.496425 3.110017 3.980511 4.958903 1.783378 0.000000 4.843064 5.593141 7.894968 9.402473 7.879776 7.664986 8.284508 7.335314 5.380544 5.418067 10.647631 10.095765 9.521416 9.687711 12.074555 12.299036 11.651980 13.563561 12.327387 6.095884 4.801218 4.155292 5.592236 5.736907 6.920438 3.440724 8.084015 7.214508 8.247696 5.672893 9.694540 10.041292 4.242963 11.603807 2.165525 4.868093 12.233183 1.105547 5.215813 3.965578 2.507890 2.494721 5.262879 5.805813 1.793622 1.796283 0.000000 8.016360 2.326649 11.066351 12.587891 11.365322 10.134937 12.769513 11.822265 8.665168 9.949539 14.732331 13.813444 14.507816 14.221071 16.798562 16.491788 16.750867 18.368102 16.874358 8.072628 8.774354 3.458853 1.003160 2.743392 3.341373 6.390285 11.598433 10.544287 12.449902 9.362007 13.862161 14.637870 5.676505 16.191257 6.561837 4.724468 17.012351 5.551862 6.515346 5.361545 7.523512 6.827028 5.314770 4.735173 4.535991 5.621680 6.066351 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H10F17NO6S2</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="-2.075449"
                                 y3="-0.255533"
                                 z3="-0.156526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-8.197815"
                                 y3="-0.943724"
                                 z3="-0.837577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="0.698167"
                                 y3="0.672187"
                                 z3="-1.559238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="1.892896"
                                 y3="2.597094"
                                 z3="-1.210103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="0.531117"
                                 y3="3.152482"
                                 z3="1.104978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-0.763038"
                                 y3="2.85241"
                                 z3="-0.747464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="2.497218"
                                 y3="1.330854"
                                 z3="1.514263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a8"
                                 x3="1.797608"
                                 y3="-0.588032"
                                 z3="0.480755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a9"
                                 x3="-1.961739"
                                 y3="1.994706"
                                 z3="1.574353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a10"
                                 x3="-0.284172"
                                 y3="0.503604"
                                 z3="1.981773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a11"
                                 x3="4.411292"
                                 y3="1.798466"
                                 z3="-0.273994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a12"
                                 x3="3.503431"
                                 y3="0.38773"
                                 z3="-1.83545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a13"
                                 x3="4.4616"
                                 y3="-0.677572"
                                 z3="1.489693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a14"
                                 x3="4.145007"
                                 y3="-1.807017"
                                 z3="-0.474421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a15"
                                 x3="6.715265"
                                 y3="0.459395"
                                 z3="0.675712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a16"
                                 x3="6.296741"
                                 y3="0.075829"
                                 z3="-1.541599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a17"
                                 x3="6.670178"
                                 y3="-2.487007"
                                 z3="1.012452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a18"
                                 x3="8.33097"
                                 y3="-1.499644"
                                 z3="-0.181346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a19"
                                 x3="6.683065"
                                 y3="-2.615248"
                                 z3="-1.259264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.386753"
                                 y3="0.357987"
                                 z3="-1.620638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-1.274469"
                                 y3="-1.63277"
                                 z3="0.095665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-6.633175"
                                 y3="-0.583675"
                                 z3="0.058383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-9.234137"
                                 y3="-0.427085"
                                 z3="0.576235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-8.398268"
                                 y3="-2.521567"
                                 z3="-1.051787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-8.358476"
                                 y3="0.093022"
                                 z3="-2.053302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a26"
                                 x3="-3.665168"
                                 y3="-0.34186"
                                 z3="0.708147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.231366"
                                 y3="1.524886"
                                 z3="-0.566772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.017619"
                                 y3="2.165227"
                                 z3="0.214787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.303991"
                                 y3="0.712176"
                                 z3="0.259961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-0.941556"
                                 y3="1.222283"
                                 z3="0.977783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="3.708673"
                                 y3="0.585767"
                                 z3="-0.453158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="4.60654"
                                 y3="-0.595536"
                                 z3="0.086551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-4.628734"
                                 y3="0.714187"
                                 z3="0.328606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="6.142858"
                                 y3="-0.447961"
                                 z3="-0.237937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-3.622571"
                                 y3="-0.904171"
                                 z3="2.086521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-5.67195"
                                 y3="0.257396"
                                 z3="-0.706022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="6.963936"
                                 y3="-1.791228"
                                 z3="-0.167813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-4.79668"
                                 y3="-1.872402"
                                 z3="2.323132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.099744"
                                 y3="1.574372"
                                 z3="-0.125585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.135953"
                                 y3="1.076236"
                                 z3="1.241395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.669757"
                                 y3="-1.454558"
                                 z3="2.191662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.632372"
                                 y3="-0.081251"
                                 z3="2.830485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.19941"
                                 y3="-0.324108"
                                 z3="-1.515535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.194106"
                                 y3="1.13853"
                                 z3="-1.122923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.771102"
                                 y3="-1.377298"
                                 z3="2.181301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.743164"
                                 y3="-2.72489"
                                 z3="1.626527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.740535"
                                 y3="-2.25279"
                                 z3="3.359659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-10.014657"
                                 y3="-1.056273"
                                 z3="0.611461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a26 a35" order="S"/>
                           <bond atomRefs2="a26 a33" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a39" order="S"/>
                           <bond atomRefs2="a33 a40" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a38" order="S"/>
                           <bond atomRefs2="a35 a42" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a36 a44" order="S"/>
                           <bond atomRefs2="a36 a43" order="S"/>
                           <bond atomRefs2="a38 a47" order="S"/>
                           <bond atomRefs2="a38 a46" order="S"/>
                           <bond atomRefs2="a38 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 10 F 17 N 1 O 6 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">641.2343544000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8F17.C4H10NO6S2/c9-1(10)2(11,12)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)25;1-2-5(12(6)7)3-4-11-13(8,9)10/h;8H,2-4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,28,27,29,31,32,34,37,9,10,5,6,3,4,7,8,11,12,13,14,15,16,17,18,19;38,35,33,36,26,20,21,23,24,25,22,1,2/E:(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25);(6,7)(9,10)/CRV:1.3;6.1,7.1,9.1,10.1,12.3/rA:48S3SFFFFFFFFFFFFFFFFFO1O1OOO1O1NCCCC3CCCCCCCCHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;s1;s1;s2;s2;s2;s2;s1;s3s4;s5s6s27;s7s8s27;s9s10s28;s11s12s29;s13s14s31;s26;s15s16s32;s26;s22s33;s17s18s19s34;s35;s33;s33;s35;s35;s36;s36;s38;s38;s38;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2203440 0.0298401 0.0287872</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= 32896 NPrTT= 171646 LenC2= 20644 LenP2D= 59818.</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= 416 RedAO= T EigKep= 1.65D-03 NBF= 416</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 416 1.00D-06 EigRej= -1.00D+00 NBFU= 416</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= 347 347 348 350 350 MxSgAt= 48 MxSgA2= 48.</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">-3458.08076540240</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3457.85395728369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.226808118705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3452.89380334961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">4.960153934077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3457.48540343926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-4.591600089641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3458.32343420881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.838030769552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3459.30565250265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.982218293841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3459.51791485962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.212262356978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3459.54221820291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024303343289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3459.57758139426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035363191346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3459.58545149079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007870096531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3459.58615309032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000701599531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3459.58680463962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000651549302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3459.58710344931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000298809684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3459.58721024361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106794303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3459.58723837330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028129693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3459.58783743863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000599065326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3459.58779048739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000046951238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3459.58784258371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052096317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3459.58784157834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001005368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3459.58784340510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001826756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3459.58784350342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3459.58784351181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3459.58784351303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3459.58784351315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3459.58784351312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000027</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">-3459.58784351</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">3.446669372690e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.956162464028e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.970843139495e+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=      543478 IEndB=      543478 NGot=   402653184 MDV=   402299819</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402299819 LenY=   402126322</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=    48.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 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=111111111111111111111111111111111111111111111111</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= 402652284 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= 500000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 0 Test12= 4.11D-14 1.00D-09 XBig12= 6.59D+02 1.28D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 144 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 1 Test12= 4.11D-14 1.00D-09 XBig12= 5.86D+02 4.43D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 4.11D-14 1.00D-09 XBig12= 3.25D+00 2.44D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 4.11D-14 1.00D-09 XBig12= 4.31D-03 1.02D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">137 vectors produced by pass 4 Test12= 4.11D-14 1.00D-09 XBig12= 1.14D-06 8.69D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">35 vectors produced by pass 5 Test12= 4.11D-14 1.00D-09 XBig12= 1.74D-10 8.63D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 6 Test12= 4.11D-14 1.00D-09 XBig12= 5.25D-14 2.81D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 752 with 147 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 242.76 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">320.170 31.855 208.105 6.090 -3.588 200.019</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">508.681 56.204 503.041 39.636 2.149 490.293</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">PT12449.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-22T19:41:26.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="161">-88.37019 -88.33927 -24.36305 -24.36176 -24.35904 -24.35902 -24.35862 -24.35836 -24.35823 -24.35804 -24.35754 -24.35734 -24.35716 -24.35674 -24.35584 -24.35501 -24.35465 -24.34956 -24.34810 -18.84954 -18.84546 -18.83110 -18.83039 -18.81616 -18.81495 -14.08880 -10.21460 -10.17199 -10.17178 -10.17129 -10.17018 -10.16876 -10.16399 -10.14738 -9.99295 -9.99015 -9.97190 -9.90874 -7.95886 -7.93061 -5.97839 -5.97775 -5.97647 -5.95076 -5.94908 -5.94710 -1.25300 -1.23981 -1.23048 -1.22336 -1.21633 -1.21321 -1.21252 -1.20000 -1.17763 -1.17363 -1.16968 -1.16941 -1.16862 -1.16472 -1.16222 -1.16128 -1.15418 -1.06002 -1.02389 -0.96991 -0.96237 -0.94774 -0.93321 -0.89290 -0.82134 -0.80952 -0.78628 -0.75158 -0.74630 -0.71906 -0.70948 -0.67834 -0.67002 -0.64467 -0.63683 -0.62396 -0.60652 -0.60389 -0.60119 -0.59314 -0.58874 -0.58353 -0.58026 -0.57442 -0.57193 -0.56663 -0.56075 -0.55837 -0.55209 -0.54532 -0.54439 -0.53508 -0.53351 -0.53016 -0.52840 -0.52016 -0.51128 -0.49810 -0.48222 -0.46763 -0.45635 -0.45557 -0.45325 -0.44922 -0.44886 -0.44765 -0.44223 -0.43918 -0.43785 -0.43596 -0.43168 -0.43139 -0.42959 -0.42768 -0.42646 -0.42381 -0.42143 -0.41886 -0.41850 -0.41719 -0.41628 -0.41224 -0.41083 -0.40935 -0.40888 -0.40640 -0.40582 -0.40371 -0.40263 -0.40177 -0.39997 -0.39935 -0.39861 -0.39625 -0.39516 -0.39218 -0.39165 -0.38196 -0.37969 -0.36637 -0.36615 -0.35540 -0.34266 -0.33518 -0.32500 -0.31757 -0.31235 -0.30392 -0.30056 -0.29339 -0.28872 -0.28519 -0.28298 -0.28160 -0.25294</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="255">-0.17773 -0.16758 -0.11995 -0.11123 -0.10896 -0.09485 -0.08655 -0.08121 -0.07088 -0.06285 -0.05708 -0.04331 -0.03049 -0.01845 -0.01299 -0.00688 -0.00163 0.00297 0.00959 0.01778 0.02084 0.03503 0.03749 0.04206 0.04524 0.05407 0.06875 0.06949 0.07627 0.07940 0.08538 0.08902 0.10517 0.10714 0.11316 0.11811 0.12603 0.12814 0.14217 0.14510 0.14963 0.15462 0.15781 0.16438 0.16936 0.17722 0.18540 0.19713 0.21177 0.21696 0.22272 0.22983 0.23655 0.24232 0.25510 0.25578 0.25862 0.26301 0.26798 0.28200 0.28761 0.29505 0.30050 0.30147 0.31170 0.31660 0.32151 0.32944 0.33691 0.34166 0.34798 0.35511 0.36892 0.37035 0.38510 0.39869 0.40673 0.41083 0.41725 0.42254 0.42448 0.43298 0.45061 0.46690 0.48496 0.49519 0.50493 0.51408 0.52760 0.53923 0.54616 0.57332 0.57653 0.58683 0.59792 0.60140 0.61242 0.62075 0.63103 0.64356 0.64592 0.66023 0.67232 0.67890 0.68428 0.68948 0.69168 0.70437 0.70829 0.71370 0.71938 0.72103 0.73063 0.73590 0.73769 0.74181 0.75078 0.75299 0.76378 0.77011 0.77231 0.78545 0.79472 0.80006 0.80873 0.81395 0.82198 0.83500 0.84096 0.84669 0.85565 0.86590 0.86677 0.88112 0.88798 0.89222 0.90167 0.90655 0.91093 0.91225 0.92834 0.93034 0.93851 0.94404 0.95015 0.96037 0.96261 0.97024 0.97435 0.98539 0.99584 1.00066 1.00848 1.01611 1.03090 1.03314 1.03592 1.04818 1.05063 1.06208 1.06378 1.06796 1.07752 1.08786 1.09273 1.10009 1.10633 1.11404 1.11874 1.13278 1.13426 1.15180 1.16980 1.17131 1.17604 1.18533 1.21293 1.21908 1.22707 1.23824 1.24413 1.25416 1.27871 1.29943 1.30811 1.34193 1.36513 1.37823 1.41871 1.49278 1.52845 1.68394 1.75638 1.78613 1.80823 1.83541 1.84615 1.88604 1.91447 1.93119 1.97971 2.00071 2.01190 2.02342 2.05154 2.05938 2.07075 2.11705 2.16996 4.95338 4.96823 5.01490 5.04615 5.07835 5.09691 7.08207 7.27979 22.12618 22.24461 22.30115 22.34425 22.37511 22.41279 22.42069 22.43518 22.46332 22.49045 22.57302 22.61325 31.41255 41.30993 41.34241 41.37715 41.38953 41.40282 41.46488 52.85614 52.86209 52.88373 52.88712 52.88857 52.91102 52.92360 52.93618 52.93980 52.94626 52.95296 52.95882 52.97301 52.97660 52.98321 53.00364 53.03468 191.27947 191.51117</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="48">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="48">S S F F F F F F F F F F F F F F F F F O O O O O O N C C C C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">1.016840 1.185780 -0.107912 -0.123048 -0.125648 -0.119448 -0.116461 -0.119067 -0.139125 -0.109903 -0.118994 -0.114768 -0.122668 -0.117982 -0.118217 -0.128344 -0.124581 -0.119209 -0.120355 -0.492646 -0.476366 -0.397759 -0.534038 -0.464627 -0.465062 -0.349762 0.247835 0.258245 0.203730 0.132699 0.266997 0.228426 -0.374676 0.221373 -0.318842 -0.215446 0.381265 -0.645522 0.267991 0.261649 0.257771 0.231917 0.261652 0.252822 0.253079 0.240344 0.218416 0.391644</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="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">S S F F F F F F F F F F F F F F F F F O O O O O O N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">1.016840 1.185780 -0.107912 -0.123048 -0.125648 -0.119448 -0.116461 -0.119067 -0.139125 -0.109903 -0.118994 -0.114768 -0.122668 -0.117982 -0.118217 -0.128344 -0.124581 -0.119209 -0.120355 -0.492646 -0.476366 -0.397759 -0.142394 -0.464627 -0.465062 -0.349762 0.247835 0.258245 0.203730 0.132699 0.266997 0.228426 0.154965 0.221373 0.170845 0.299029 0.381265 0.066317</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">-1.31579976e+00 3.51378466e-01 1.68598232e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.20170060e+02 3.18552875e+01 2.08104991e+02 6.08972850e+00 -3.58819644e+00 2.00019313e+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">-11.1879 -1.7198 -0.0010 -0.0009 -0.0006 2.1823 5.6705 7.0650 9.1724</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="138">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="138">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="138">-5.0400 5.8887 9.1143 12.6287 19.6987 25.3787 32.2270 38.2624 41.1327 47.9849 53.3294 57.4390 65.2059 68.3924 73.8364 79.6983 88.6455 112.3428 116.9890 125.3706 132.9761 138.1752 141.3784 154.6845 169.1531 172.1767 178.0636 187.0780 192.6466 196.7166 209.1111 209.8289 218.2353 224.0510 232.9180 234.1763 235.4882 246.8416 256.5417 262.6047 269.5899 276.6729 281.6333 283.2128 287.1786 299.4026 307.9861 317.7697 320.4949 330.0701 331.0478 335.2862 340.4149 345.4806 352.8777 367.7670 392.4466 401.2383 410.6208 423.2341 429.6149 455.8461 456.0472 467.5059 492.2968 499.9722 519.2730 524.5959 538.6431 547.1747 553.3287 566.0222 570.6898 577.3019 604.3962 632.4629 644.4353 675.5192 749.3436 771.1510 793.3359 823.1159 835.2637 852.7058 862.7922 918.3679 930.9254 970.3595 971.9263 978.2717 987.2489 989.1649 1011.0531 1012.0067 1015.3523 1022.7456 1027.3237 1033.9852 1035.8311 1045.1319 1052.3727 1057.2940 1061.5715 1067.3671 1074.5509 1085.7070 1093.1876 1102.2769 1116.3162 1138.0414 1142.3566 1166.1378 1169.9648 1176.4641 1199.7050 1209.2707 1214.3210 1290.1510 1314.8261 1349.1812 1352.7418 1360.8848 1395.5698 1426.4225 1458.7444 1463.7984 1466.7474 1480.5865 2966.8481 2994.7865 2997.8269 3014.7946 3052.7844 3065.4219 3097.4317 3097.9011 3117.0795 3463.2603</array>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">5.5088</scalar>
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                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a39" order="S"/>
                  <bond atomRefs2="a33 a40" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a35 a41" order="S"/>
                  <bond atomRefs2="a36 a44" order="S"/>
                  <bond atomRefs2="a36 a43" order="S"/>
                  <bond atomRefs2="a38 a47" order="S"/>
                  <bond atomRefs2="a38 a46" order="S"/>
                  <bond atomRefs2="a38 a45" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">641.2343544000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8F17.C4H10NO6S2/c9-1(10)2(11,12)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)25;1-2-5(12(6)7)3-4-11-13(8,9)10/h;8H,2-4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,28,27,29,31,32,34,37,9,10,5,6,3,4,7,8,11,12,13,14,15,16,17,18,19;38,35,33,36,26,20,21,23,24,25,22,1,2/E:(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25);(6,7)(9,10)/CRV:1.3;6.1,7.1,9.1,10.1,12.3/rA:48S3SFFFFFFFFFFFFFFFFFO1O1OOO1O1NCCCC3CCCCCCCCHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;s1;s1;s2;s2;s2;s2;s1;s3s4;s5s6s27;s7s8s27;s9s10s28;s11s12s29;s13s14s31;s26;s15s16s32;s26;s22s33;s17s18s19s34;s35;s33;s33;s35;s35;s36;s36;s38;s38;s38;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
