<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000188715</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Oct-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-7.92976"
                        y3="2.63322"
                        z3="-1.6651"/>
                  <atom elementType="S"
                        id="a2"
                        x3="1.43471"
                        y3="-3.24658"
                        z3="0.8448"/>
                  <atom elementType="F"
                        id="a3"
                        x3="7.1484"
                        y3="-1.86265"
                        z3="-1.22473"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.07335"
                        y3="0.41529"
                        z3="1.0525"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.89594"
                        y3="-1.19207"
                        z3="0.14541"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.85491"
                        y3="1.36085"
                        z3="1.81832"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.93906"
                        y3="-1.8652"
                        z3="1.17605"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.48281"
                        y3="0.76772"
                        z3="0.10553"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-1.12719"
                        y3="-4.10878"
                        z3="1.44331"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-2.35752"
                        y3="-3.56641"
                        z3="1.63349"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.15771"
                        y3="-0.52075"
                        z3="0.73156"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.66096"
                        y3="-1.6988"
                        z3="-0.11798"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.3674"
                        y3="-0.55532"
                        z3="0.97497"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.13449"
                        y3="-1.71056"
                        z3="-0.39376"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.2574"
                        y3="-3.12257"
                        z3="1.16104"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.30479"
                        y3="-2.22884"
                        z3="1.46708"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.06588"
                        y3="-1.22386"
                        z3="0.53948"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.58405"
                        y3="-2.25122"
                        z3="-1.61333"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.32428"
                        y3="1.68347"
                        z3="0.77049"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.43842"
                        y3="-1.26775"
                        z3="1.53188"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.43411"
                        y3="-1.27036"
                        z3="0.26637"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.94664"
                        y3="-2.30858"
                        z3="-1.90637"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.49436"
                        y3="2.98608"
                        z3="0.06461"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.84412"
                        y3="-1.8146"
                        z3="-0.9538"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.38277"
                        y3="3.78755"
                        z3="-0.22996"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.7888"
                        y3="3.41289"
                        z3="-0.26207"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.85426"
                        y3="-0.2492"
                        z3="-0.15914"/>
                  <atom elementType="C"
                        id="a28"
                        x3="1.57069"
                        y3="5.01768"
                        z3="-0.86523"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.96725"
                        y3="4.64232"
                        z3="-0.9023"/>
                  <atom elementType="C"
                        id="a30"
                        x3="2.86032"
                        y3="5.44278"
                        z3="-1.20396"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-5.43413"
                        y3="0.64986"
                        z3="0.74329"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-5.21242"
                        y3="-0.27986"
                        z3="-1.52585"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-6.39572"
                        y3="1.54838"
                        z3="0.26565"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-6.16851"
                        y3="0.61623"
                        z3="-1.98585"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-6.74701"
                        y3="1.52189"
                        z3="-1.08316"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.65054"
                        y3="-0.54954"
                        z3="1.76395"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.0792"
                        y3="-1.75716"
                        z3="-1.0721"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.04994"
                        y3="0.98262"
                        z3="-0.78779"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.72956"
                        y3="-0.7862"
                        z3="1.48766"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.86742"
                        y3="-2.63648"
                        z3="-2.34093"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.11825"
                        y3="-0.25962"
                        z3="1.87205"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.27098"
                        y3="-1.6638"
                        z3="2.1508"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.15646"
                        y3="-0.89228"
                        z3="0.9908"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.29734"
                        y3="-2.72918"
                        z3="-2.84865"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.3785"
                        y3="3.46196"
                        z3="0.04631"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.64963"
                        y3="2.79089"
                        z3="-0.0104"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.71122"
                        y3="5.64771"
                        z3="-1.0935"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.97104"
                        y3="4.97881"
                        z3="-1.16088"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.00291"
                        y3="6.40294"
                        z3="-1.70071"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.15956"
                        y3="0.66849"
                        z3="1.79299"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.74013"
                        y3="-1.00441"
                        z3="-2.18724"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.86421"
                        y3="2.26093"
                        z3="0.94635"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-6.46919"
                        y3="0.61754"
                        z3="-3.03486"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a35" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a30 a49" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a50" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a51" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a52" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a53" order="S"/>
               </bondArray>
               <formula concise="C 25 H 18 Cl 1 F 1 N 4 O 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">490.80890319999963</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/C25H18ClFN4O3S/c26-17-8-12-19(13-9-17)34-14-20-29-30-25-31(20)24(33)21(28-23(32)16-4-2-1-3-5-16)22(35-25)15-6-10-18(27)11-7-15/h1-13,21-22,28H,14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,28,29,25,26,17,18,33,34,21,22,31,32,20,14,23,35,24,27,16,11,12,19,13,15,1,3,8,10,9,7,6,4,5,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,23.3,24.3,25.3,29.2,30.2,32.1,33.1/rA:53ClSFO1OO1NNN2N2CCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s8;s2s11;s4s7s11;s12;s2s7s9;s7s10;s14;s14;s6s8;s5s16;s17;s18;s19;s3s21s22;s23;s23;s5;s25;s26;s28s29;s27;s27;s31;s32;s1s33s34;s11;s12;s8;s17;s18;s20;s20;s21;s22;s25;s26;s28;s29;s30;s31;s32;s33;s34;/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-27318.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=000188715.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000188715</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">35 32 19 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">34.9688527 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">3 0 1 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="57">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 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 2 2 3 4 5 5 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 14 14 16 17 17 18 18 19 20 20 21 21 22 22 23 23 25 25 26 26 27 27 28 28 29 29 30 31 31 32 32 33 33 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">35 12 15 24 13 20 27 19 13 15 16 11 19 38 10 15 16 12 13 36 14 37 17 18 20 21 39 22 40 23 41 42 24 43 24 44 25 26 28 45 29 46 31 32 30 47 30 48 49 33 50 34 51 35 52 35 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.7241 1.8368 1.7259 1.333 1.2027 1.462 1.3785 1.218 1.4433 1.4303 1.443 1.4689 1.4103 1.0157 1.358 1.3449 1.3489 1.5371 1.5448 1.1444 1.4992 1.119 1.4055 1.4078 1.4876 1.396 1.0971 1.3949 1.0915 1.4913 1.1111 1.1104 1.3975 1.0907 1.3989 1.0899 1.4017 1.4016 1.3972 1.0913 1.3976 1.0914 1.3996 1.4132 1.3995 1.0898 1.3989 1.0898 1.0904 1.4001 1.0852 1.3888 1.0888 1.3941 1.0911 1.4035 1.0913</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="94">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 A90 A91 A92 A93 A94</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">12 20 13 13 15 11 11 19 10 9 8 8 8 12 12 13 2 2 2 11 11 14 4 4 7 12 12 17 2 2 7 7 7 10 14 14 21 14 14 22 6 6 8 5 5 5 16 16 41 17 17 24 18 18 24 19 19 25 3 3 21 23 23 28 23 23 29 5 5 31 25 25 30 26 26 30 28 28 29 27 27 33 27 27 34 31 31 35 32 32 35 1 1 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">2 5 7 7 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">15 27 15 16 16 19 38 38 15 16 12 13 36 13 36 36 11 14 37 14 37 37 7 11 11 17 18 18 7 9 9 10 20 20 21 39 39 22 40 40 8 23 23 16 41 42 41 42 42 24 43 43 24 44 44 25 26 26 21 22 22 28 45 45 29 46 46 31 32 32 30 47 47 30 48 48 29 49 49 33 50 50 34 51 51 35 52 52 35 53 53 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="94">98.9905 117.5487 127.4169 129.1757 103.3938 120.0448 117.782 122.1154 108.8119 110.0811 111.3608 107.775 108.1337 113.1509 109.7748 106.4075 108.408 102.1743 109.8121 115.4345 109.9377 110.7166 119.4049 124.8611 115.6772 121.7696 118.4418 119.7762 122.163 128.3049 109.5237 108.1658 124.5571 127.2623 120.5359 120.5877 118.8689 120.6463 120.224 119.129 119.5759 126.0761 114.3339 103.3335 109.4848 108.2048 112.3295 111.42 111.6542 118.1203 120.5073 121.3722 117.9772 120.7857 121.2368 120.5617 118.7925 120.6175 118.5912 118.4646 122.9439 119.4928 120.3981 120.1035 119.5102 120.0749 120.4134 125.7999 112.026 122.1739 120.0941 119.8774 120.0281 120.0721 119.8622 120.0648 120.209 119.8828 119.9077 118.479 121.9984 119.5226 118.7387 119.47 121.7902 119.4045 120.0773 120.5182 119.1508 120.5891 120.2601 119.1562 118.7915 122.0523</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="140">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="140">15 15 15 12 12 27 27 27 20 20 15 15 16 16 13 13 16 16 13 13 15 15 19 19 19 38 38 38 11 11 38 38 15 10 10 9 9 8 8 8 13 13 13 36 36 36 8 8 12 12 36 36 2 2 11 11 37 37 12 12 18 18 12 12 17 17 7 7 7 10 10 10 14 14 39 39 14 14 40 40 6 6 8 8 17 17 43 43 18 18 44 44 19 19 26 26 19 19 25 25 23 23 45 45 23 23 46 46 5 5 32 32 5 5 31 31 25 25 47 47 26 26 48 48 27 27 50 50 27 27 51 51 31 31 52 52 32 32 53 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="140">2 2 2 2 2 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="140">12 12 12 15 15 20 20 20 27 27 13 13 13 13 15 15 15 15 16 16 16 16 11 11 11 11 11 11 19 19 19 19 10 15 15 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 31 31 31 31 32 32 32 32 30 30 30 30 30 30 30 30 33 33 33 33 34 34 34 34 35 35 35 35 35 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="140">11 14 37 7 9 16 41 42 31 32 4 11 4 11 2 9 2 9 10 20 10 20 12 13 36 12 13 36 6 23 6 23 16 2 7 7 20 2 14 37 2 14 37 2 14 37 4 7 4 7 4 7 17 18 17 18 17 18 21 39 21 39 22 40 22 40 5 41 42 5 41 42 24 43 24 43 24 44 24 44 25 26 25 26 3 22 3 22 3 21 3 21 28 45 28 45 29 46 29 46 30 47 30 47 30 48 30 48 33 50 33 50 34 51 34 51 29 49 29 49 28 49 28 49 35 52 35 52 35 53 35 53 1 34 1 34 1 33 1 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="140">55.807 178.141 -64.3185 -24.6824 156.4846 -172.5351 -52.665 69.2331 0.0212 -179.8537 -178.0888 -0.6963 0.3439 177.7364 -1.5432 177.4852 179.7057 -1.2659 -177.1729 4.1396 1.5475 -177.14 -118.1659 117.1745 2.5215 64.5407 -60.1189 -174.7719 5.2681 -176.0136 -177.5592 1.1591 0.502 179.4868 0.535 -1.3172 177.3247 171.8688 58.0159 -68.084 -66.5479 179.5993 53.4994 52.1497 -61.7032 172.1969 -21.8963 160.8723 -145.4745 37.294 93.8961 -83.3353 -84.0844 94.6292 33.3232 -147.9633 159.0245 -22.262 178.7854 -2.2133 0.0886 179.09 -178.7731 0.9107 -0.0332 179.6506 87.2151 -30.685 -156.8168 -91.2179 150.882 24.7502 -0.1297 179.983 -179.148 0.9646 0.0218 179.8301 -179.6654 0.1429 -122.927 55.1459 58.4522 -123.4749 179.9467 0.1214 -0.1669 -179.9922 -179.8932 -0.0677 0.2994 -179.8751 178.5707 -0.572 0.5332 -178.6095 -178.8642 0.6863 -0.7925 178.7581 0.0326 -179.7475 179.1778 -0.6023 0.4861 -179.8678 -179.0629 0.5832 179.8624 -0.0903 -0.2745 179.7727 -179.9015 0.4726 0.2183 -179.4075 -0.3346 179.9303 179.4452 -0.29 0.0728 179.8079 -179.5725 0.1625 0.0745 -179.9717 -179.9716 -0.0177 0.0376 -179.874 179.6544 -0.2572 -179.8872 0.1794 0.1593 -179.7742 179.8299 -0.2364 -0.2582 179.6755</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="140">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">301</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">318</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">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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= 32385 NPrTT= 165812 LenC2= 23975 LenP2D= 70358.</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= 402 RedAO= T EigKep= 6.54D-04 NBF= 402</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402</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 14 out of a maximum of 301</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="153">0.00174 0.00355 0.00607 0.00874 0.00914 0.00994 0.01021 0.01205 0.01211 0.01286 0.01477 0.01507 0.01688 0.01742 0.01973 0.01991 0.02018 0.02020 0.02071 0.02074 0.02078 0.02080 0.02088 0.02092 0.02096 0.02098 0.02104 0.02107 0.02112 0.02112 0.02113 0.02115 0.02119 0.02126 0.02128 0.02132 0.02134 0.02135 0.02140 0.02168 0.02524 0.03456 0.04145 0.04275 0.04558 0.04901 0.05221 0.05979 0.06847 0.06915 0.07691 0.08880 0.11024 0.13562 0.15357 0.15584 0.15717 0.15953 0.15985 0.15991 0.15998 0.15999 0.16000 0.16000 0.16001 0.16011 0.16044 0.16062 0.16078 0.16541 0.19312 0.19696 0.21560 0.21828 0.21998 0.22016 0.22024 0.22096 0.22507 0.22989 0.23049 0.23400 0.23643 0.23739 0.23932 0.24213 0.24815 0.24930 0.24991 0.25000 0.25001 0.25039 0.25154 0.25269 0.25555 0.26719 0.27549 0.28104 0.29329 0.30214 0.31748 0.31904 0.32447 0.32545 0.32583 0.33644 0.33949 0.34077 0.34617 0.34654 0.34659 0.34673 0.34717 0.34751 0.34781 0.34815 0.34835 0.34839 0.34908 0.34990 0.35483 0.36285 0.36760 0.38033 0.38194 0.38924 0.41132 0.41433 0.41713 0.41762 0.41823 0.41857 0.44324 0.44868 0.45025 0.45066 0.45300 0.45407 0.45749 0.45818 0.45867 0.46000 0.46079 0.46539 0.46618 0.47524 0.48953 0.51339 0.51719 0.55319 0.56921 0.92082 1.01737</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.57483158D-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">0.00162522 0.00000098</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000053 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000081 0.000011 0.008069 0.001625</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">-1.426752e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">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 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 2 2 3 4 5 5 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 14 14 16 17 17 18 18 19 20 20 21 21 22 22 23 23 25 25 26 26 27 27 28 28 29 29 30 31 31 32 32 33 33 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">35 12 15 24 13 20 27 19 13 15 16 11 19 38 10 15 16 12 13 36 14 37 17 18 20 21 39 22 40 23 41 42 24 43 24 44 25 26 28 45 29 46 31 32 30 47 30 48 49 33 50 34 51 35 52 35 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.8255 1.9449 1.7931 1.4067 1.2509 1.479 1.4059 1.273 1.4282 1.4211 1.4243 1.4554 1.3941 1.0207 1.4417 1.3398 1.3396 1.5581 1.5488 1.1135 1.511 1.1051 1.4203 1.4192 1.4904 1.4097 1.0948 1.4106 1.0962 1.4996 1.1054 1.1059 1.406 1.0934 1.4052 1.0933 1.4202 1.4183 1.4117 1.0971 1.4096 1.0947 1.4166 1.4173 1.4143 1.0951 1.4153 1.0952 1.0955 1.4145 1.0934 1.408 1.0938 1.4052 1.0937 1.4109 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="94">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 A90 A91 A92 A93 A94</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">12 20 13 13 15 11 11 19 10 9 8 8 8 12 12 13 2 2 2 11 11 14 4 4 7 12 12 17 2 2 7 7 7 10 14 14 21 14 14 22 6 6 8 5 5 5 16 16 41 17 17 24 18 18 24 19 19 25 3 3 21 23 23 28 23 23 29 5 5 31 25 25 30 26 26 30 28 28 29 27 27 33 27 27 34 31 31 35 32 32 35 1 1 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">2 5 7 7 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">15 27 15 16 16 19 38 38 15 16 12 13 36 13 36 36 11 14 37 14 37 37 7 11 11 17 18 18 7 9 9 10 20 20 21 39 39 22 40 40 8 23 23 16 41 42 41 42 42 24 43 43 24 44 44 25 26 26 21 22 22 28 45 45 29 46 46 31 32 32 30 47 47 30 48 48 29 49 49 33 50 50 34 51 51 35 52 52 35 53 53 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="94">95.8199 116.9041 128.0045 127.576 104.258 120.5892 118.8605 119.5871 106.6543 108.2918 114.0937 108.5744 105.4146 112.3715 108.166 107.8166 106.8093 107.335 104.7548 116.4174 110.6735 110.0884 121.0596 122.6259 116.2986 121.9763 118.7626 119.2117 123.6113 125.4257 110.9598 109.8175 126.1304 123.9953 120.5114 120.5707 118.902 121.0674 119.7473 119.1848 120.9174 122.6377 116.4345 106.9034 109.5724 110.3694 111.5384 107.6792 110.6977 118.4528 121.4471 120.0999 117.9044 121.8708 120.2245 122.749 117.6807 119.5465 118.6144 118.5348 122.8508 120.0704 120.8809 118.9652 120.2439 118.4706 121.2846 124.6372 115.0751 120.2849 120.129 119.7984 120.0674 120.0739 119.9008 120.025 119.918 119.9838 120.0939 119.5983 121.6778 118.7233 120.1068 118.9805 120.9118 119.4096 120.1597 120.4307 119.0603 120.4451 120.4945 119.3421 119.1181 121.5396</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="139">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="139">15 15 15 12 12 27 27 27 20 20 15 15 16 16 13 13 16 16 13 13 15 15 19 19 19 38 38 38 11 11 38 38 15 10 10 9 9 8 8 8 13 13 13 36 36 36 8 8 12 12 36 36 2 2 11 11 37 37 12 12 18 18 12 12 17 17 7 7 7 10 10 10 14 14 39 39 14 14 40 40 6 6 8 8 17 17 43 43 18 18 44 44 19 19 26 26 19 19 25 25 23 23 45 45 23 23 46 46 5 5 32 32 5 5 31 31 25 25 47 47 26 26 48 48 27 27 50 50 27 27 51 51 31 31 52 52 32 32 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="139">2 2 2 2 2 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="139">12 12 12 15 15 20 20 20 27 27 13 13 13 13 15 15 15 15 16 16 16 16 11 11 11 11 11 11 19 19 19 19 10 15 15 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 31 31 31 31 32 32 32 32 30 30 30 30 30 30 30 30 33 33 33 33 34 34 34 34 35 35 35 35 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="139">11 14 37 7 9 16 41 42 31 32 4 11 4 11 2 9 2 9 10 20 10 20 12 13 36 12 13 36 6 23 6 23 16 2 7 7 20 2 14 37 2 14 37 2 14 37 4 7 4 7 4 7 17 18 17 18 17 18 21 39 21 39 22 40 22 40 5 41 42 5 41 42 24 43 24 43 24 44 24 44 25 26 25 26 3 22 3 22 3 21 3 21 28 45 28 45 29 46 29 46 30 47 30 47 30 48 30 48 33 50 33 50 34 51 34 51 29 49 29 49 28 49 28 49 35 52 35 52 35 53 35 53 1 34 1 34 1 33 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="139">55.1658 -179.301 -62.2819 -21.4608 157.8275 -175.4688 -54.4528 67.6974 -2.788 177.8171 -177.1736 1.4094 -2.5336 176.0494 -6.1454 174.4756 178.2355 -1.1435 -174.2499 8.4146 1.3946 -175.9409 -116.2825 117.552 2.2442 74.9917 -51.1738 -166.4816 10.1517 -170.9929 178.7962 -2.3485 0.4099 -178.8733 0.492 -1.1454 176.2589 166.2942 46.4513 -80.2304 -69.5536 170.6035 43.9218 49.3465 -70.4964 162.8219 -14.1339 167.3074 -141.2925 40.1487 99.6026 -78.9561 -77.156 100.2674 42.404 -140.1727 169.376 -13.2007 177.7901 -3.673 0.3779 178.9149 -177.9645 1.8029 -0.4686 179.2988 70.0424 -49.7163 -171.3581 -106.9338 133.3075 11.6657 -0.1388 179.6717 -178.6999 1.1106 0.3122 -179.8687 -179.4565 0.3626 -153.7559 24.4596 27.4102 -154.3743 179.9515 -0.0188 0.1383 -179.832 179.9633 -0.0664 0.1411 -179.8885 179.3296 2.6866 1.1461 -175.4969 -179.7737 -0.1107 -1.499 178.1641 0.0272 -179.1494 176.7343 -2.4423 0.6763 -179.5003 -178.9771 0.8463 -179.5825 0.1227 -0.2172 179.488 179.573 -0.1005 0.1495 -179.524 -0.8575 179.8855 178.3169 -0.9401 0.5064 179.7625 -179.3168 -0.0607 0.0843 179.968 -179.6296 0.2541 0.0505 -179.8303 179.7176 -0.1632 179.9589 0.1184 0.0755 -179.765 179.9731 -0.1861 -0.1461</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="139">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="Cl"
                                 id="a1"
                                 x3="-7.929763"
                                 y3="2.633215"
                                 z3="-1.665095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.434712"
                                 y3="-3.246576"
                                 z3="0.844798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="7.148404"
                                 y3="-1.862648"
                                 z3="-1.224729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.073354"
                                 y3="0.41529"
                                 z3="1.052497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.895941"
                                 y3="-1.192072"
                                 z3="0.145414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.854911"
                                 y3="1.360849"
                                 z3="1.818319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.939055"
                                 y3="-1.865203"
                                 z3="1.176049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.482809"
                                 y3="0.767724"
                                 z3="0.10553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.127193"
                                 y3="-4.108777"
                                 z3="1.443306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-2.357523"
                                 y3="-3.566406"
                                 z3="1.633486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.157708"
                                 y3="-0.520748"
                                 z3="0.731562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.660963"
                                 y3="-1.6988"
                                 z3="-0.117983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.367403"
                                 y3="-0.555323"
                                 z3="0.974968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.134485"
                                 y3="-1.710558"
                                 z3="-0.393759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.257401"
                                 y3="-3.122575"
                                 z3="1.161038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.304793"
                                 y3="-2.228844"
                                 z3="1.467081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.065879"
                                 y3="-1.22386"
                                 z3="0.539482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.58405"
                                 y3="-2.251216"
                                 z3="-1.613328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.324279"
                                 y3="1.68347"
                                 z3="0.770489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.438423"
                                 y3="-1.267754"
                                 z3="1.531875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.434108"
                                 y3="-1.270355"
                                 z3="0.266374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.94664"
                                 y3="-2.308578"
                                 z3="-1.906373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.49436"
                                 y3="2.986082"
                                 z3="0.064613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.844123"
                                 y3="-1.814596"
                                 z3="-0.953797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.382772"
                                 y3="3.787552"
                                 z3="-0.229955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.788796"
                                 y3="3.412888"
                                 z3="-0.262066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.854255"
                                 y3="-0.249199"
                                 z3="-0.159137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="1.57069"
                                 y3="5.017684"
                                 z3="-0.865227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.967254"
                                 y3="4.642323"
                                 z3="-0.9023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="2.860322"
                                 y3="5.442778"
                                 z3="-1.20396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.434129"
                                 y3="0.649856"
                                 z3="0.743293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-5.212423"
                                 y3="-0.279859"
                                 z3="-1.525849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-6.39572"
                                 y3="1.548379"
                                 z3="0.265646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-6.168507"
                                 y3="0.616226"
                                 z3="-1.985845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-6.747013"
                                 y3="1.521891"
                                 z3="-1.08316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.650544"
                                 y3="-0.549537"
                                 z3="1.76395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.079198"
                                 y3="-1.757164"
                                 z3="-1.072098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.049941"
                                 y3="0.98262"
                                 z3="-0.787793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.729561"
                                 y3="-0.786198"
                                 z3="1.487661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.867416"
                                 y3="-2.636478"
                                 z3="-2.340935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.118252"
                                 y3="-0.259622"
                                 z3="1.872051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.270979"
                                 y3="-1.663799"
                                 z3="2.150799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.156463"
                                 y3="-0.892284"
                                 z3="0.990804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.297339"
                                 y3="-2.72918"
                                 z3="-2.848653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.378501"
                                 y3="3.461963"
                                 z3="0.046308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.649625"
                                 y3="2.790893"
                                 z3="-0.010404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.711218"
                                 y3="5.647715"
                                 z3="-1.093495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.97104"
                                 y3="4.978809"
                                 z3="-1.160885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.002911"
                                 y3="6.402945"
                                 z3="-1.700709">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.159564"
                                 y3="0.668492"
                                 z3="1.792994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.740126"
                                 y3="-1.00441"
                                 z3="-2.187239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.864214"
                                 y3="2.260928"
                                 z3="0.946348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.469193"
                                 y3="0.617542"
                                 z3="-3.03486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a38" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a32" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a30 a49" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a50" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a51" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a52" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a34 a53" order="S"/>
                        </bondArray>
                        <formula concise="C 25 H 18 Cl 1 F 1 N 4 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">490.80890319999963</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H18ClFN4O3S/c26-17-8-12-19(13-9-17)34-14-20-29-30-25-31(20)24(33)21(28-23(32)16-4-2-1-3-5-16)22(35-25)15-6-10-18(27)11-7-15/h1-13,21-22,28H,14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,28,29,25,26,17,18,33,34,21,22,31,32,20,14,23,35,24,27,16,11,12,19,13,15,1,3,8,10,9,7,6,4,5,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,23.3,24.3,25.3,29.2,30.2,32.1,33.1/rA:53ClSFO1OO1NNN2N2CCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s8;s2s11;s4s7s11;s12;s2s7s9;s7s10;s14;s14;s6s8;s5s16;s17;s18;s19;s3s21s22;s23;s23;s5;s25;s26;s28s29;s27;s27;s31;s32;s1s33s34;s11;s12;s8;s17;s18;s20;s20;s21;s22;s25;s26;s28;s29;s30;s31;s32;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1320693 0.0525787 0.0410398</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="126">-18.76652 -14.10696 -14.05373 -14.04423 -14.03989 -10.07147 -10.02874 -10.01253 -10.00878 -10.00211 -9.99828 -9.98775 -9.98333 -9.97348 -9.95700 -9.94619 -9.93743 -9.93742 -9.93288 -9.93221 -9.93116 -9.92864 -9.92730 -9.92550 -9.92503 -9.92454 -9.92150 -9.92005 -9.91892 -9.91440 -9.18528 -7.74044 -7.01054 -6.99709 -6.99668 -5.76366 -5.75797 -5.74914 -1.15580 -1.05474 -1.01554 -1.00518 -0.99462 -0.89304 -0.87980 -0.83218 -0.82994 -0.81008 -0.80789 -0.77965 -0.76873 -0.73507 -0.71760 -0.71528 -0.70593 -0.70281 -0.70196 -0.68918 -0.64815 -0.64052 -0.63270 -0.59761 -0.59362 -0.58345 -0.57239 -0.56800 -0.56557 -0.55822 -0.54451 -0.53324 -0.51845 -0.51113 -0.50563 -0.49905 -0.48871 -0.47752 -0.46537 -0.45928 -0.45408 -0.44771 -0.44327 -0.43957 -0.43392 -0.43153 -0.42746 -0.42584 -0.42427 -0.41725 -0.41425 -0.41051 -0.40713 -0.40373 -0.39917 -0.39616 -0.38872 -0.38342 -0.37289 -0.36648 -0.36101 -0.35559 -0.35284 -0.34931 -0.34702 -0.33945 -0.33635 -0.33371 -0.32553 -0.32376 -0.31973 -0.30569 -0.30326 -0.29565 -0.28940 -0.27224 -0.27062 -0.26630 -0.26089 -0.25688 -0.25343 -0.25006 -0.24546 -0.23969 -0.23692 -0.22525 -0.21859 -0.19635</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="271">-0.12149 -0.07628 -0.06805 -0.06622 -0.05796 -0.05156 -0.04856 -0.03574 -0.03336 -0.02815 -0.01111 0.02451 0.03005 0.04039 0.05574 0.05978 0.06515 0.06889 0.07833 0.08199 0.08392 0.08437 0.09479 0.09671 0.10235 0.10429 0.10949 0.11442 0.11769 0.12006 0.12244 0.12761 0.13183 0.13449 0.13867 0.13979 0.14318 0.14681 0.15301 0.15355 0.15966 0.17059 0.17530 0.17814 0.19044 0.19105 0.19738 0.19971 0.20164 0.20759 0.21038 0.21613 0.22159 0.22963 0.23635 0.24403 0.24552 0.25400 0.25674 0.26131 0.26488 0.26662 0.26711 0.27146 0.27899 0.28392 0.28537 0.29003 0.29195 0.29431 0.30009 0.30412 0.30578 0.31497 0.31797 0.32069 0.32378 0.33256 0.33429 0.33699 0.34063 0.34211 0.34541 0.34701 0.34849 0.35012 0.35317 0.35595 0.35926 0.36078 0.36440 0.36707 0.37259 0.37493 0.37696 0.38158 0.38523 0.39016 0.39150 0.39327 0.39714 0.39967 0.40747 0.41206 0.41506 0.41674 0.41832 0.42739 0.42922 0.43423 0.43881 0.44206 0.44516 0.45173 0.45818 0.45912 0.46319 0.46939 0.47437 0.47643 0.48032 0.48628 0.49599 0.49887 0.50862 0.51270 0.51653 0.52406 0.53443 0.53693 0.55894 0.56855 0.57769 0.58108 0.58380 0.59782 0.60278 0.61164 0.61475 0.61922 0.62346 0.62696 0.62871 0.63443 0.63582 0.64225 0.64503 0.65089 0.65748 0.67736 0.67867 0.68588 0.68825 0.70274 0.70875 0.71170 0.72257 0.73380 0.73810 0.75436 0.76482 0.77622 0.78357 0.79240 0.80695 0.81428 0.82196 0.83377 0.85334 0.86165 0.86416 0.87083 0.87517 0.88307 0.88705 0.89844 0.90307 0.90827 0.91620 0.92597 0.92999 0.93830 0.94416 0.95186 0.95753 0.96672 0.97326 0.98586 0.99678 1.00438 1.01127 1.01559 1.02777 1.03696 1.03993 1.05597 1.06084 1.08892 1.09608 1.09997 1.10937 1.12307 1.12895 1.15171 1.16100 1.17233 1.17781 1.19136 1.20654 1.23808 1.24295 1.28951 1.30355 1.31688 1.33081 1.34116 1.35107 1.38525 1.41205 1.46310 1.46696 1.48025 1.49178 1.54960 1.64456 1.75026 1.81918 1.93303 5.11035 5.14056 5.25628 5.87333 5.90702 5.90812 7.50899 8.85119 22.25422 22.26722 22.29782 22.41771 22.43158 22.45125 22.48045 22.49219 22.50331 22.53792 22.54178 22.56032 22.56896 22.57445 22.60929 22.61583 22.62523 22.64646 22.66191 22.66661 22.68416 22.69152 22.76631 22.77449 22.77514 31.41042 31.45854 31.48130 31.54760 41.49326 41.55757 41.56382 52.98014 191.78710 217.76664</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="402">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</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.1268 4.5399 -2.8822</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.2205</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-237.6064 -233.1398 -207.7205</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.5373 -12.1939 5.7980</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.4508 -6.9843 18.4351 -0.5373 -12.1939 5.7980</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">217.6195 236.6802 -17.1645 139.4694 31.8666 52.8600 5.3970 -18.5047 -90.7950 -56.1906</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-24131.4403 -8657.9680 -1870.4155 1349.7752 -369.9240 696.0358 729.5264 -156.0629 787.4095 -5238.7418 -3801.9485 -1780.4484 366.0408 -198.3586 120.2123</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-7.927057"
                                 y3="2.73357"
                                 z3="-1.806133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.520969"
                                 y3="-3.32078"
                                 z3="1.285148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="7.096208"
                                 y3="-1.873086"
                                 z3="-1.797302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.099198"
                                 y3="0.400066"
                                 z3="0.897868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.693705"
                                 y3="-1.086864"
                                 z3="0.159447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.957936"
                                 y3="1.320018"
                                 z3="1.789763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.918898"
                                 y3="-1.874378"
                                 z3="1.389895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.491162"
                                 y3="0.681721"
                                 z3="0.107866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.058969"
                                 y3="-4.039856"
                                 z3="2.074043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-2.364743"
                                 y3="-3.43468"
                                 z3="2.159231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.158302"
                                 y3="-0.569764"
                                 z3="0.772007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.680521"
                                 y3="-1.839419"
                                 z3="0.035104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.372082"
                                 y3="-0.61195"
                                 z3="1.006625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.115635"
                                 y3="-1.800611"
                                 z3="-0.4362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.228041"
                                 y3="-3.096522"
                                 z3="1.610552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.268596"
                                 y3="-2.166437"
                                 z3="1.738785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.158441"
                                 y3="-1.273133"
                                 z3="0.371075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.434034"
                                 y3="-2.357951"
                                 z3="-1.701939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.321629"
                                 y3="1.61452"
                                 z3="0.72725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.430177"
                                 y3="-1.242036"
                                 z3="1.606528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.493688"
                                 y3="-1.294402"
                                 z3="-0.08057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.764004"
                                 y3="-2.386195"
                                 z3="-2.171123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.436768"
                                 y3="2.952621"
                                 z3="0.060203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.765087"
                                 y3="-1.851045"
                                 z3="-1.342807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.40455"
                                 y3="3.499893"
                                 z3="-0.747301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.618551"
                                 y3="3.702928"
                                 z3="0.288151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.695571"
                                 y3="-0.172497"
                                 z3="-0.210263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="1.567338"
                                 y3="4.772032"
                                 z3="-1.33732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.781397"
                                 y3="4.96971"
                                 z3="-0.308274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="2.75839"
                                 y3="5.505032"
                                 z3="-1.126836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.496402"
                                 y3="0.55705"
                                 z3="0.702494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.882683"
                                 y3="-0.018605"
                                 z3="-1.606694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-6.482362"
                                 y3="1.444908"
                                 z3="0.212094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-5.865116"
                                 y3="0.864111"
                                 z3="-2.094587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-6.653317"
                                 y3="1.588084"
                                 z3="-1.17527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.6543"
                                 y3="-0.517543"
                                 z3="1.767575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.012547"
                                 y3="-2.105978"
                                 z3="-0.803923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.976151"
                                 y3="0.945398"
                                 z3="-0.73298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.935883"
                                 y3="-0.821986"
                                 z3="1.343494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.63761"
                                 y3="-2.777935"
                                 z3="-2.32719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.21486"
                                 y3="-0.253483"
                                 z3="2.051799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.295228"
                                 y3="-1.715979"
                                 z3="2.106689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.307578"
                                 y3="-0.887816"
                                 z3="0.525926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.023798"
                                 y3="-2.810355"
                                 z3="-3.144773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.452118"
                                 y3="2.971365"
                                 z3="-0.878393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.389757"
                                 y3="3.27721"
                                 z3="0.937991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.762889"
                                 y3="5.195806"
                                 z3="-1.947736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.699719"
                                 y3="5.540701"
                                 z3="-0.135045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.882965"
                                 y3="6.491184"
                                 z3="-1.58737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.377116"
                                 y3="0.449729"
                                 z3="1.784089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.257796"
                                 y3="-0.598286"
                                 z3="-2.292187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.106133"
                                 y3="2.012352"
                                 z3="0.908581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.016079"
                                 y3="0.985057"
                                 z3="-3.170954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a38" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a32" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a30 a49" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a50" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a51" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a52" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a34 a53" order="S"/>
                        </bondArray>
                        <formula concise="C 25 H 18 Cl 1 F 1 N 4 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">490.80890319999963</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H18ClFN4O3S/c26-17-8-12-19(13-9-17)34-14-20-29-30-25-31(20)24(33)21(28-23(32)16-4-2-1-3-5-16)22(35-25)15-6-10-18(27)11-7-15/h1-13,21-22,28H,14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,28,29,25,26,17,18,33,34,21,22,31,32,20,14,23,35,24,27,16,11,12,19,13,15,1,3,8,10,9,7,6,4,5,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,23.3,24.3,25.3,29.2,30.2,32.1,33.1/rA:53ClSFO1OO1NNN2N2CCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s8;s2s11;s4s7s11;s12;s2s7s9;s7s10;s14;s14;s6s8;s5s16;s17;s18;s19;s3s21s22;s23;s23;s5;s25;s26;s28s29;s27;s27;s31;s32;s1s33s34;s11;s12;s8;s17;s18;s20;s20;s21;s22;s25;s26;s28;s29;s30;s31;s32;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1246939 0.0526513 0.0413627</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= 362 362 362 362 362 MxSgAt= 53 MxSgA2= 53.</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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= 32385 NPrTT= 165812 LenC2= 23940 LenP2D= 70126.</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= 402 RedAO= T EigKep= 6.89D-04 NBF= 402</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402</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= 364 364 364 364 364 MxSgAt= 53 MxSgA2= 53.</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">-2363.42605874244</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2362.76111010968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.664948632755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2361.62960567915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.131504430529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2363.69280437760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.063198698447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2363.87200619486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.179201817261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2363.92046163589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048455441027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2363.97291498108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052453345191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2363.97518139487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002266413789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2363.97542814408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000246749214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2363.97549241213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064268052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2363.97546653139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000025880746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2363.97546871490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002183515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2363.97546923477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000519872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2363.97548613072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016895945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2363.97548781183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001681108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2363.97548787188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2363.97548787364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2363.97548787386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2363.97548787391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</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">-2363.97548787</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">2.356278864077e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.308318047789e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.597367350764e+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=      508292 IEndB=      508292 NGot=   939524096 MDV=   939194451</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939194451 LenY=   939032406</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.23018703e+00 1.78613334e+00 -1.13396103e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="53">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="53">17 16 9 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033080318 0.030978200 -0.016238749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020871591 -0.035522402 0.009406022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.057210054 -0.002110320 -0.011925605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035538721 0.061813548 0.001847372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009009894 -0.006266886 -0.001828875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035100778 -0.011091405 0.061253567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004767519 -0.015179612 -0.000824910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003060220 -0.004723401 0.011355638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040452533 -0.021332130 -0.007002121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041708645 0.024225880 0.007332319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002360120 0.012062481 0.006375993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003812020 0.011482990 -0.010303857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027151414 -0.060082017 0.001614690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000744714 0.008937002 -0.009319320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031511489 0.014845466 0.004893536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015251603 0.002217345 0.009118772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004574121 0.003285276 0.010703384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005260289 -0.001204756 -0.002368449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036886910 0.000879894 -0.057019588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002070352 -0.002859827 0.002487322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001432332 0.001471711 0.004678252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001064536 -0.002696233 -0.004571038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000598448 -0.008515630 0.005240934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036876243 0.001243489 0.006971859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009431064 -0.003552357 -0.000474604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008618311 -0.002426082 0.002933320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001200403 -0.005261856 -0.012220681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008173877 0.006916271 -0.002565280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010360104 0.002035110 -0.001987450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000598548 0.010565859 -0.005610484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001691238 -0.000689405 0.004180072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000074130 0.000539814 0.002167899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002145924 0.003934572 0.005246255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002680365 0.000525875 -0.007992893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016763342 -0.015766192 0.007899816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006282147 0.003431883 -0.017766643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003616623 -0.001754564 0.007166999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001239351 0.005303535 -0.003590517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001499186 -0.000653005 -0.002012767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002844707 -0.000715424 -0.001488795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000464908 -0.006162641 0.001582242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005458255 -0.000482961 0.002174403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003156945 0.000063770 -0.000433361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003349387 -0.000395418 -0.001388919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002785246 -0.001531435 0.001231208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001441283 -0.001995730 0.000952859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002883411 0.002254830 -0.000528250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003354958 0.001110553 -0.001132381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000420188 0.003117514 -0.001566908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001256411 -0.000207147 0.005289573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001719564 -0.002128044 -0.000806718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001253427 0.001563623 0.000644609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000978370 0.000500390 -0.001779754</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.061813548</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015430555</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">-2364.01363050915</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2364.01368542990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054920752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2364.01368505998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000369923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2364.01368570682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000646845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2364.01368579068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000083855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2364.01368581586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2364.01368581692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2364.01368581707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2364.01368581698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000085</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">-2364.01368582</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.354577195640e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.300933161226e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.561490050142e+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=      508292 IEndB=      508292 NGot=   939524096 MDV=   939194451</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939194451 LenY=   939032406</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>
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                     <array dataType="xsd:string" dictRef="x:label" size="402">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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">2.354577195640D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT16299.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-25T06:57:14.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                        id="a2"
                        x3="1.52096926"
                        y3="-3.32077976"
                        z3="1.28514821"/>
                  <atom elementType="F"
                        id="a3"
                        x3="7.0962075"
                        y3="-1.87308627"
                        z3="-1.79730241"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.09919785"
                        y3="0.40006553"
                        z3="0.89786838"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.6937047"
                        y3="-1.08686412"
                        z3="0.15944734"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.95793581"
                        y3="1.32001834"
                        z3="1.78976314"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.91889769"
                        y3="-1.87437843"
                        z3="1.38989528"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.49116243"
                        y3="0.68172052"
                        z3="0.10786553"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-1.0589686"
                        y3="-4.03985589"
                        z3="2.07404265"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-2.36474274"
                        y3="-3.43468035"
                        z3="2.15923106"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.15830241"
                        y3="-0.56976357"
                        z3="0.7720065"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.68052098"
                        y3="-1.83941933"
                        z3="0.03510422"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.37208189"
                        y3="-0.61194985"
                        z3="1.00662514"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.11563472"
                        y3="-1.80061055"
                        z3="-0.43620045"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.22804068"
                        y3="-3.09652231"
                        z3="1.61055215"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.26859628"
                        y3="-2.16643674"
                        z3="1.7387852"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.15844054"
                        y3="-1.27313259"
                        z3="0.37107459"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.43403378"
                        y3="-2.35795121"
                        z3="-1.70193897"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.32162928"
                        y3="1.6145204"
                        z3="0.72725022"/>
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                        id="a20"
                        x3="-3.43017658"
                        y3="-1.24203588"
                        z3="1.60652773"/>
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                        id="a21"
                        x3="5.49368823"
                        y3="-1.29440197"
                        z3="-0.08057035"/>
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                        id="a22"
                        x3="4.76400399"
                        y3="-2.38619523"
                        z3="-2.17112328"/>
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                        id="a23"
                        x3="2.43676828"
                        y3="2.95262109"
                        z3="0.0602029"/>
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                        id="a24"
                        x3="5.76508651"
                        y3="-1.85104482"
                        z3="-1.34280743"/>
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                        id="a25"
                        x3="1.40454984"
                        y3="3.49989322"
                        z3="-0.74730102"/>
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                        id="a26"
                        x3="3.6185511"
                        y3="3.70292752"
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                        id="a27"
                        x3="-4.6955714"
                        y3="-0.17249701"
                        z3="-0.21026257"/>
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                        id="a28"
                        x3="1.56733849"
                        y3="4.77203201"
                        z3="-1.33731976"/>
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                        id="a29"
                        x3="3.78139683"
                        y3="4.96971002"
                        z3="-0.30827407"/>
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                        id="a30"
                        x3="2.75838956"
                        y3="5.50503179"
                        z3="-1.12683633"/>
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                        id="a31"
                        x3="-5.49640175"
                        y3="0.55705004"
                        z3="0.70249418"/>
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                        id="a32"
                        x3="-4.88268312"
                        y3="-0.01860493"
                        z3="-1.60669367"/>
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                        id="a33"
                        x3="-6.48236154"
                        y3="1.44490813"
                        z3="0.21209446"/>
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                        x3="-5.86511569"
                        y3="0.86411126"
                        z3="-2.09458745"/>
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                        id="a35"
                        x3="-6.65331717"
                        y3="1.58808368"
                        z3="-1.17527049"/>
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                        id="a36"
                        x3="1.6542997"
                        y3="-0.51754317"
                        z3="1.76757507"/>
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                        id="a37"
                        x3="1.01254681"
                        y3="-2.105978"
                        z3="-0.80392279"/>
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                        id="a38"
                        x3="0.97615067"
                        y3="0.94539807"
                        z3="-0.73298033"/>
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                        id="a39"
                        x3="3.93588337"
                        y3="-0.82198641"
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                        x3="-3.21485967"
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                        x3="-4.29522816"
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                        y3="-2.81035468"
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                        id="a45"
                        x3="0.45211752"
                        y3="2.97136526"
                        z3="-0.87839275"/>
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                        id="a46"
                        x3="4.38975729"
                        y3="3.27721049"
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                        id="a47"
                        x3="0.76288894"
                        y3="5.19580576"
                        z3="-1.94773637"/>
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                        id="a48"
                        x3="4.69971864"
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                        z3="-0.13504506"/>
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                        id="a49"
                        x3="2.88296518"
                        y3="6.4911836"
                        z3="-1.58737012"/>
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                        id="a50"
                        x3="-5.37711595"
                        y3="0.44972853"
                        z3="1.78408944"/>
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                        id="a51"
                        x3="-4.2577963"
                        y3="-0.59828583"
                        z3="-2.29218708"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-7.10613251"
                        y3="2.01235197"
                        z3="0.9085809"/>
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                        id="a53"
                        x3="-6.01607866"
                        y3="0.98505748"
                        z3="-3.17095421"/>
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               <bondArray>
                  <bond atomRefs2="a1 a35" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a30 a49" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a50" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a51" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a52" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a53" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">490.80890319999963</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C25H18ClFN4O3S/c26-17-8-12-19(13-9-17)34-14-20-29-30-25-31(20)24(33)21(28-23(32)16-4-2-1-3-5-16)22(35-25)15-6-10-18(27)11-7-15/h1-13,21-22,28H,14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,28,29,25,26,17,18,33,34,21,22,31,32,20,14,23,35,24,27,16,11,12,19,13,15,1,3,8,10,9,7,6,4,5,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,23.3,24.3,25.3,29.2,30.2,32.1,33.1/rA:53ClSFO1OO1NNN2N2CCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s8;s2s11;s4s7s11;s12;s2s7s9;s7s10;s14;s14;s6s8;s5s16;s17;s18;s19;s3s21s22;s23;s23;s5;s25;s26;s28s29;s27;s27;s31;s32;s1s33s34;s11;s12;s8;s17;s18;s20;s20;s21;s22;s25;s26;s28;s29;s30;s31;s32;s33;s34;/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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000188715</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Oct-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">153</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C25H18ClFN4O3S)]</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>
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                        id="a1"
                        x3="-7.92706"
                        y3="2.73357"
                        z3="-1.80613"/>
                  <atom elementType="S"
                        id="a2"
                        x3="1.52097"
                        y3="-3.32078"
                        z3="1.28515"/>
                  <atom elementType="F"
                        id="a3"
                        x3="7.09621"
                        y3="-1.87309"
                        z3="-1.7973"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.0992"
                        y3="0.40007"
                        z3="0.89787"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.69371"
                        y3="-1.08686"
                        z3="0.15945"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.95794"
                        y3="1.32002"
                        z3="1.78976"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.9189"
                        y3="-1.87438"
                        z3="1.3899"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.49116"
                        y3="0.68172"
                        z3="0.10787"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-1.05897"
                        y3="-4.03986"
                        z3="2.07404"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-2.36474"
                        y3="-3.43468"
                        z3="2.15923"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.1583"
                        y3="-0.56976"
                        z3="0.77201"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.68052"
                        y3="-1.83942"
                        z3="0.0351"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.37208"
                        y3="-0.61195"
                        z3="1.00663"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.11564"
                        y3="-1.80061"
                        z3="-0.4362"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.22804"
                        y3="-3.09652"
                        z3="1.61055"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.2686"
                        y3="-2.16644"
                        z3="1.73879"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.15844"
                        y3="-1.27313"
                        z3="0.37108"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.43403"
                        y3="-2.35795"
                        z3="-1.70194"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.32163"
                        y3="1.61452"
                        z3="0.72725"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.43018"
                        y3="-1.24204"
                        z3="1.60653"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.49369"
                        y3="-1.2944"
                        z3="-0.08057"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.7640"
                        y3="-2.3862"
                        z3="-2.17112"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.43677"
                        y3="2.95262"
                        z3="0.0602"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.76509"
                        y3="-1.85105"
                        z3="-1.34281"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.40455"
                        y3="3.49989"
                        z3="-0.7473"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.61855"
                        y3="3.70293"
                        z3="0.28815"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.69557"
                        y3="-0.1725"
                        z3="-0.21026"/>
                  <atom elementType="C"
                        id="a28"
                        x3="1.56734"
                        y3="4.77203"
                        z3="-1.33732"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.7814"
                        y3="4.96971"
                        z3="-0.30827"/>
                  <atom elementType="C"
                        id="a30"
                        x3="2.75839"
                        y3="5.50503"
                        z3="-1.12684"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-5.4964"
                        y3="0.55705"
                        z3="0.70249"/>
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                        id="a32"
                        x3="-4.88268"
                        y3="-0.01861"
                        z3="-1.60669"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-6.48236"
                        y3="1.44491"
                        z3="0.21209"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-5.86512"
                        y3="0.86411"
                        z3="-2.09459"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-6.65332"
                        y3="1.58808"
                        z3="-1.17527"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.6543"
                        y3="-0.51754"
                        z3="1.76758"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.01255"
                        y3="-2.10598"
                        z3="-0.80392"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.97615"
                        y3="0.9454"
                        z3="-0.73298"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.93588"
                        y3="-0.82199"
                        z3="1.34349"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.63761"
                        y3="-2.77794"
                        z3="-2.32719"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.21486"
                        y3="-0.25348"
                        z3="2.0518"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.29523"
                        y3="-1.71598"
                        z3="2.10669"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.30758"
                        y3="-0.88782"
                        z3="0.52593"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.0238"
                        y3="-2.81036"
                        z3="-3.14477"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.45212"
                        y3="2.97137"
                        z3="-0.87839"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.38976"
                        y3="3.27721"
                        z3="0.93799"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.76289"
                        y3="5.19581"
                        z3="-1.94774"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.69972"
                        y3="5.5407"
                        z3="-0.13505"/>
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                        id="a49"
                        x3="2.88297"
                        y3="6.49118"
                        z3="-1.58737"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.37712"
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                        z3="1.78409"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.2578"
                        y3="-0.59829"
                        z3="-2.29219"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-7.10613"
                        y3="2.01235"
                        z3="0.90858"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-6.01608"
                        y3="0.98506"
                        z3="-3.17095"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a35" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a30 a49" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a50" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a51" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a52" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a53" order="S"/>
               </bondArray>
               <formula concise="C 25 H 18 Cl 1 F 1 N 4 O 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">490.80890319999963</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/C25H18ClFN4O3S/c26-17-8-12-19(13-9-17)34-14-20-29-30-25-31(20)24(33)21(28-23(32)16-4-2-1-3-5-16)22(35-25)15-6-10-18(27)11-7-15/h1-13,21-22,28H,14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,28,29,25,26,17,18,33,34,21,22,31,32,20,14,23,35,24,27,16,11,12,19,13,15,1,3,8,10,9,7,6,4,5,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,23.3,24.3,25.3,29.2,30.2,32.1,33.1/rA:53ClSFO1OO1NNN2N2CCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s8;s2s11;s4s7s11;s12;s2s7s9;s7s10;s14;s14;s6s8;s5s16;s17;s18;s19;s3s21s22;s23;s23;s5;s25;s26;s28s29;s27;s27;s31;s32;s1s33s34;s11;s12;s8;s17;s18;s20;s20;s21;s22;s25;s26;s28;s29;s30;s31;s32;s33;s34;/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-28323.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=000188715-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000188715</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">35 32 19 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">34.9688527 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">3 0 1 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000129 0.000043 0.078344 0.023671</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.199293e-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">3729.2506151985</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">402</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">936</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">402</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">131</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">131</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C25H18ClFN4O3S</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="Cl"
                                 id="a1"
                                 x3="8.120876"
                                 y3="2.03791"
                                 z3="1.18005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.101207"
                                 y3="-3.292428"
                                 z3="-0.42397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-7.378847"
                                 y3="-0.379299"
                                 z3="2.094124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.996399"
                                 y3="0.021784"
                                 z3="-0.953863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.38322"
                                 y3="-1.559276"
                                 z3="0.182371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.917897"
                                 y3="1.215145"
                                 z3="-2.118467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.506876"
                                 y3="-2.258104"
                                 z3="-0.853012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.519083"
                                 y3="0.83721"
                                 z3="-0.305151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.345875"
                                 y3="-4.525159"
                                 z3="-0.960321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="1.718722"
                                 y3="-4.140816"
                                 z3="-1.175058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.367293"
                                 y3="-0.574936"
                                 z3="-0.622798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.040259"
                                 y3="-1.533888"
                                 z3="0.404474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.139496"
                                 y3="-0.878581"
                                 z3="-0.813291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.448859"
                                 y3="-1.18585"
                                 z3="0.826259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.3440"
                                 y3="-3.393062"
                                 z3="-0.766478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.799383"
                                 y3="-2.806172"
                                 z3="-1.093337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.426625"
                                 y3="-0.747622"
                                 z3="-0.106103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.815799"
                                 y3="-1.35491"
                                 z3="2.186728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.229241"
                                 y3="1.683296"
                                 z3="-1.155586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.075616"
                                 y3="-2.041503"
                                 z3="-1.181596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.744588"
                                 y3="-0.475413"
                                 z3="0.313654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.129145"
                                 y3="-1.085615"
                                 z3="2.625309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.153719"
                                 y3="3.150198"
                                 z3="-0.85356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.064921"
                                 y3="-0.650946"
                                 z3="1.671345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.043707"
                                 y3="3.742858"
                                 z3="-0.195024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.229269"
                                 y3="3.967915"
                                 z3="-1.284911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.504087"
                                 y3="-0.722493"
                                 z3="0.323578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.025541"
                                 y3="5.133292"
                                 z3="0.04854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.211757"
                                 y3="5.354857"
                                 z3="-1.033789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-2.112262"
                                 y3="5.940114"
                                 z3="-0.36167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.378283"
                                 y3="-0.36271"
                                 z3="-0.731426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="4.73489"
                                 y3="-0.244234"
                                 z3="1.637622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="6.482022"
                                 y3="0.481542"
                                 z3="-0.467042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="5.834407"
                                 y3="0.594922"
                                 z3="1.900833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="6.695229"
                                 y3="0.949375"
                                 z3="0.840696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.869663"
                                 y3="-0.712588"
                                 z3="-1.606959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.398726"
                                 y3="-1.664277"
                                 z3="1.294779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.958682"
                                 y3="1.235495"
                                 z3="0.449238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.163526"
                                 y3="-0.592812"
                                 z3="-1.15752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.071167"
                                 y3="-1.703789"
                                 z3="2.911589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.985575"
                                 y3="-1.179446"
                                 z3="-1.86761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.86099"
                                 y3="-2.737883"
                                 z3="-1.529934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.507972"
                                 y3="-0.132267"
                                 z3="-0.389952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.425538"
                                 y3="-1.209312"
                                 z3="3.670416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.167716"
                                 y3="3.143386"
                                 z3="0.082332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.061664"
                                 y3="3.497143"
                                 z3="-1.81762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.161165"
                                 y3="5.587739"
                                 z3="0.544184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.049059"
                                 y3="5.979732"
                                 z3="-1.362135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.096521"
                                 y3="7.018556"
                                 z3="-0.169783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.226502"
                                 y3="-0.725176"
                                 z3="-1.751806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.050896"
                                 y3="-0.54176"
                                 z3="2.43765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="7.163089"
                                 y3="0.764694"
                                 z3="-1.274601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="6.019295"
                                 y3="0.964896"
                                 z3="2.913217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a38" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a32" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a30 a49" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a50" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a51" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a52" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a34 a53" order="S"/>
                        </bondArray>
                        <formula concise="C 25 H 18 Cl 1 F 1 N 4 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">490.80890319999963</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H18ClFN4O3S/c26-17-8-12-19(13-9-17)34-14-20-29-30-25-31(20)24(33)21(28-23(32)16-4-2-1-3-5-16)22(35-25)15-6-10-18(27)11-7-15/h1-13,21-22,28H,14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,28,29,25,26,17,18,33,34,21,22,31,32,20,14,23,35,24,27,16,11,12,19,13,15,1,3,8,10,9,7,6,4,5,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,23.3,24.3,25.3,29.2,30.2,32.1,33.1/rA:53ClSFO1OO1NNN2N2CCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s8;s2s11;s4s7s11;s12;s2s7s9;s7s10;s14;s14;s6s8;s5s16;s17;s18;s19;s3s21s22;s23;s23;s5;s25;s26;s28s29;s27;s27;s31;s32;s1s33s34;s11;s12;s8;s17;s18;s20;s20;s21;s22;s25;s26;s28;s29;s30;s31;s32;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1246939 0.0526513 0.0413627</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= 32385 NPrTT= 165812 LenC2= 23940 LenP2D= 70126.</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= 402 RedAO= T EigKep= 6.89D-04 NBF= 402</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402</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= 364 364 364 364 364 MxSgAt= 53 MxSgA2= 53.</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">-2363.47757691633</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2362.51043536929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.967141547033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2363.41459219240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.904156823108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2363.88402893453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.469436742129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2363.94179817945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057769244922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2364.00605944580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064261266351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2364.01224492555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006185479750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2364.01336050487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001115579314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2364.01358063173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000220126866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2364.01364250398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061872249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2364.01366750678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025002802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2364.01367850851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011001727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2364.01374691597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068407458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2364.01376270175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015785785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2364.01375963083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003070927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2364.01376330861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003677778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2364.01376341722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000108614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2364.01376341990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2364.01376342027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2364.01376342039</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">-2364.01376342043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</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">-2364.01376342</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.354576849265e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.300933079269e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.561489564808e+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=      508948 IEndB=      508948 NGot=   939524096 MDV=   939193795</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939193795 LenY=   939031750</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=    53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     54 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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111</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= 939523160 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= 600000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 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 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 0 Test12= 3.55D-14 1.00D-09 XBig12= 7.96D+02 1.02D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 159 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 1 Test12= 3.55D-14 1.00D-09 XBig12= 3.18D+02 4.26D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 2 Test12= 3.55D-14 1.00D-09 XBig12= 1.17D+00 1.33D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 3 Test12= 3.55D-14 1.00D-09 XBig12= 1.37D-03 4.08D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 4 Test12= 3.55D-14 1.00D-09 XBig12= 5.42D-07 6.11D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">32 vectors produced by pass 5 Test12= 3.55D-14 1.00D-09 XBig12= 4.96D-11 6.32D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.55D-14 1.00D-09 XBig12= 1.35D-14 2.08D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.03D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 815 with 162 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 342.14 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">430.035 15.087 352.568 -6.179 20.654 243.809</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">743.381 39.245 647.734 19.320 52.346 512.145</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">PT13766.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-25T07:54:54.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="131">-100.70404 -88.13976 -24.28904 -18.81160 -18.80985 -18.76140 -14.11629 -14.05986 -14.05212 -14.04703 -10.07282 -10.02962 -10.02252 -10.01105 -10.00582 -10.00225 -9.99314 -9.98931 -9.98284 -9.96900 -9.95247 -9.94351 -9.94345 -9.93934 -9.93712 -9.93669 -9.93657 -9.93194 -9.93116 -9.93028 -9.92975 -9.92902 -9.92870 -9.92758 -9.92408 -9.18305 -7.74050 -7.00883 -6.99501 -6.99480 -5.76387 -5.75905 -5.74931 -1.11802 -1.03385 -1.00306 -0.98621 -0.97537 -0.88793 -0.88100 -0.82345 -0.81480 -0.80848 -0.80236 -0.77502 -0.76455 -0.73024 -0.71568 -0.71258 -0.70576 -0.70197 -0.69932 -0.69140 -0.65436 -0.64596 -0.63135 -0.59658 -0.59412 -0.58532 -0.57451 -0.57027 -0.56427 -0.55728 -0.54957 -0.52963 -0.51717 -0.50633 -0.50216 -0.49359 -0.48124 -0.47273 -0.46187 -0.45758 -0.45412 -0.44434 -0.44017 -0.43574 -0.42837 -0.42729 -0.42551 -0.42210 -0.41413 -0.41062 -0.40893 -0.40728 -0.40553 -0.40519 -0.39772 -0.39676 -0.38545 -0.38052 -0.36715 -0.36360 -0.35989 -0.35607 -0.35275 -0.34663 -0.34197 -0.34005 -0.33464 -0.32975 -0.32352 -0.32051 -0.31980 -0.30771 -0.30134 -0.29773 -0.28734 -0.27069 -0.26904 -0.26779 -0.26047 -0.25448 -0.25252 -0.25025 -0.24752 -0.24348 -0.23929 -0.23335 -0.23075 -0.20496</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="271">-0.12643 -0.09416 -0.08373 -0.07061 -0.06180 -0.05866 -0.05412 -0.04602 -0.04273 -0.03252 -0.01690 -0.01363 -0.00038 0.03199 0.03412 0.05467 0.06416 0.06662 0.07080 0.07717 0.08006 0.08323 0.08504 0.08761 0.09396 0.09690 0.09999 0.10962 0.11380 0.12094 0.12235 0.12486 0.12993 0.13642 0.13849 0.14049 0.14343 0.14577 0.14672 0.14962 0.15301 0.15707 0.16800 0.17644 0.18394 0.18842 0.19127 0.19346 0.19897 0.20019 0.20586 0.21541 0.21785 0.22314 0.23891 0.23953 0.24148 0.25142 0.25397 0.25603 0.25986 0.26160 0.26459 0.27004 0.27401 0.27748 0.28091 0.28455 0.28674 0.29241 0.29537 0.30033 0.30218 0.31259 0.31445 0.31837 0.32095 0.32176 0.32809 0.33043 0.33867 0.33975 0.34165 0.34231 0.34359 0.34774 0.35018 0.35160 0.35466 0.35728 0.36126 0.36637 0.36896 0.37004 0.37405 0.37701 0.38180 0.38593 0.38674 0.38708 0.39256 0.39810 0.40007 0.40167 0.40254 0.40393 0.41111 0.41480 0.41954 0.42246 0.42805 0.43516 0.43969 0.44334 0.44790 0.45138 0.45899 0.46652 0.46782 0.47116 0.47421 0.47831 0.48573 0.49265 0.50098 0.50549 0.50764 0.51267 0.52178 0.53639 0.54528 0.56213 0.57008 0.57259 0.57793 0.58714 0.59365 0.59938 0.60210 0.60416 0.60469 0.61281 0.61730 0.62182 0.62319 0.63263 0.64188 0.64824 0.65152 0.66919 0.67418 0.67999 0.68535 0.69382 0.70147 0.70910 0.71681 0.73235 0.74333 0.75624 0.76660 0.77165 0.78117 0.78846 0.80513 0.80961 0.82429 0.83512 0.84228 0.85166 0.85586 0.86601 0.87527 0.88106 0.88585 0.89129 0.90199 0.90475 0.91738 0.92282 0.92845 0.93501 0.94065 0.94261 0.95339 0.95899 0.96346 0.97013 0.98421 0.99239 1.00436 1.01029 1.02573 1.03335 1.03590 1.05657 1.07211 1.08199 1.08432 1.09154 1.10856 1.11994 1.14048 1.14126 1.16131 1.16536 1.17030 1.18508 1.21161 1.23633 1.24349 1.29343 1.29904 1.30280 1.30848 1.33984 1.34165 1.37064 1.40040 1.44661 1.46099 1.47345 1.47795 1.54144 1.65529 1.74248 1.81300 1.91726 5.09959 5.12391 5.22126 5.87381 5.90468 5.90848 7.48274 8.80163 22.24748 22.26036 22.29384 22.40554 22.42103 22.43986 22.47138 22.47957 22.49372 22.53162 22.53970 22.55182 22.56507 22.57153 22.60223 22.60834 22.61726 22.64125 22.64925 22.65668 22.67142 22.67370 22.74876 22.75327 22.75465 31.41236 31.46998 31.48738 31.51472 41.49539 41.55345 41.56347 52.97575 191.74933 217.70293</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="53">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="53">Cl S F O O O N N N N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="53">-0.063649 0.349287 -0.197437 -0.163523 -0.273104 -0.287355 -0.224352 -0.394288 -0.071969 -0.108357 -0.117727 -0.740077 0.144882 0.600855 -0.182973 0.245108 -0.326909 -0.395474 0.212875 -0.385793 -0.393693 -0.367553 0.275826 0.323157 -0.360291 -0.358952 0.392389 -0.234228 -0.221034 -0.221507 -0.309962 -0.364523 -0.210396 -0.189092 -0.116659 0.314018 0.314826 0.318494 0.287773 0.241555 0.246032 0.253578 0.266511 0.262373 0.231131 0.269856 0.235854 0.236634 0.237113 0.255433 0.254289 0.254514 0.256514</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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">Cl S F O O O N N N N C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.063649 0.349287 -0.197437 -0.163523 -0.273104 -0.287355 -0.224352 -0.075794 -0.071969 -0.108357 0.196291 -0.425251 0.144882 0.600855 -0.182973 0.245108 -0.039136 -0.153919 0.212875 0.113817 -0.127182 -0.105181 0.275826 0.323157 -0.129160 -0.089096 0.392389 0.001627 0.015599 0.015606 -0.054529 -0.110234 0.044117 0.067423 -0.116659</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">-6.73372404e-01 2.01047437e+00 7.49505455e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.30034741e+02 1.50869392e+01 3.52568316e+02 -6.17889224e+00 2.06535799e+01 2.43809334e+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">-0.0012 -0.0009 -0.0004 1.7512 2.2467 4.3056 8.7271 14.9277 19.3483</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="153">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="153">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="153">8.4427 14.7386 19.3468 23.7738 29.0482 41.6673 45.2040 45.9348 56.0205 76.2968 76.9504 97.6856 106.0664 130.8665 140.8865 152.4896 157.9930 164.5016 182.6728 207.7798 219.7560 247.7196 254.7432 268.5809 314.3155 316.5208 335.0661 340.2846 356.2671 373.2851 378.0772 400.3066 404.5520 413.3145 413.7765 416.4870 427.1224 439.2176 454.7634 468.9906 497.3935 500.9048 509.2835 524.3873 550.5959 582.1481 606.7029 614.1862 620.1002 626.0351 638.2089 642.0189 663.8465 676.3655 691.1241 694.8756 705.0260 706.1450 740.8048 749.4087 764.5035 784.8880 796.0571 801.4488 819.3143 820.9766 823.1657 837.9631 845.7445 857.2354 877.1031 914.5064 927.8493 938.2726 947.5245 948.6960 951.1098 952.8702 966.0251 980.8086 985.7681 990.4227 991.2141 1001.3036 1006.6468 1007.2347 1024.4155 1040.6731 1072.4497 1079.3970 1093.0816 1110.1844 1113.1079 1160.0183 1163.9960 1175.1016 1175.8340 1183.1418 1192.3744 1193.0372 1204.4756 1214.3956 1215.8806 1220.1526 1238.3269 1257.8963 1265.6734 1290.8230 1298.9979 1304.6060 1313.8018 1319.5551 1339.4367 1359.5440 1369.9109 1382.6140 1385.9781 1393.4949 1404.4663 1419.0796 1433.2252 1449.5719 1465.1741 1475.0748 1488.9850 1498.8207 1499.4172 1572.3704 1586.5846 1599.9915 1603.7064 1604.2582 1611.4590 1612.3862 1630.0240 2946.3707 2998.4469 3031.7810 3065.0483 3121.7429 3134.8353 3135.9569 3149.1225 3149.9908 3157.7681 3159.1581 3161.5906 3172.9152 3176.1120 3178.3407 3180.0739 3180.6127 3561.0749</array>
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</module>
