<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000200162</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Nov-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="S"
                        id="a1"
                        x3="-2.50529"
                        y3="-0.56167"
                        z3="-1.70239"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.73561"
                        y3="-0.01721"
                        z3="-0.31055"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.8068"
                        y3="-0.80824"
                        z3="-0.13135"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.2751"
                        y3="0.41807"
                        z3="0.63534"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.97815"
                        y3="1.67326"
                        z3="0.16286"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.17488"
                        y3="-0.78973"
                        z3="0.79775"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.95193"
                        y3="-0.04719"
                        z3="-1.09899"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.43349"
                        y3="1.81646"
                        z3="-1.16165"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.9391"
                        y3="0.80156"
                        z3="-0.31997"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.09826"
                        y3="-1.25545"
                        z3="-0.13992"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.27197"
                        y3="0.69166"
                        z3="-2.12325"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.08974"
                        y3="-1.25466"
                        z3="-0.76993"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.04997"
                        y3="-1.97334"
                        z3="0.44187"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.17068"
                        y3="2.71965"
                        z3="1.07515"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.03476"
                        y3="-1.50206"
                        z3="2.00915"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.05883"
                        y3="3.00903"
                        z3="-1.55799"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.87839"
                        y3="-2.39775"
                        z3="0.12348"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.79946"
                        y3="3.90215"
                        z3="0.67712"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.2399"
                        y3="4.04724"
                        z3="-0.6419"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.80531"
                        y3="-2.62925"
                        z3="2.27707"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.03123"
                        y3="-0.0633"
                        z3="-0.95549"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.67696"
                        y3="-2.3931"
                        z3="1.77176"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.7348"
                        y3="-3.07897"
                        z3="1.32829"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.25122"
                        y3="0.63098"
                        z3="1.60262"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.40577"
                        y3="-0.70264"
                        z3="-1.81543"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.59853"
                        y3="0.62487"
                        z3="-1.70465"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.69985"
                        y3="1.74776"
                        z3="-0.83244"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.26634"
                        y3="1.0037"
                        z3="0.71538"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.45731"
                        y3="0.97725"
                        z3="-3.17707"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.24178"
                        y3="0.2583"
                        z3="-2.08344"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.57076"
                        y3="-1.99351"
                        z3="-0.08912"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.9319"
                        y3="-1.77393"
                        z3="-1.73951"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.99124"
                        y3="-1.65687"
                        z3="0.6126"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.00223"
                        y3="-2.83885"
                        z3="-0.25248"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.83309"
                        y3="2.61399"
                        z3="2.10571"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.30727"
                        y3="-1.16435"
                        z3="2.74802"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.41458"
                        y3="3.12183"
                        z3="-2.58054"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.59815"
                        y3="-2.75845"
                        z3="-0.61484"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.9470"
                        y3="4.70754"
                        z3="1.39362"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.72881"
                        y3="4.96853"
                        z3="-0.95497"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.68688"
                        y3="-3.1630"
                        z3="3.21789"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.12944"
                        y3="0.50396"
                        z3="-0.01963"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.66756"
                        y3="0.63513"
                        z3="-1.71684"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.03053"
                        y3="-0.39552"
                        z3="-1.25375"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.79975"
                        y3="-1.52746"
                        z3="2.43596"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.67091"
                        y3="-2.83352"
                        z3="1.63672"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.04901"
                        y3="-3.12828"
                        z3="2.28462"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.33935"
                        y3="-3.96113"
                        z3="1.53325"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
               </bondArray>
               <formula concise="C 20 H 25 N 1 O 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">302.28509999999983</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/C20H25NOS/c1-3-21(4-2)13-14-22-20-17-10-6-5-9-16(17)15-23-19-12-8-7-11-18(19)20/h5-12,20H,3-4,13-15H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,12,13,19,18,20,23,16,14,15,17,7,9,11,8,5,6,10,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3/rA:48SONCC3C3CC3CC3CCCC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s3;s5;s2s7;s1s6;s1s8;s3;s3;s5;s6;s8;s10;s14;s16s18;s15;s12;s13;s17s20;s4;s7;s7;s9;s9;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12981.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=000200162.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">000200162</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">32 16 14 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 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 21 22 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">10 11 4 9 7 12 13 5 6 24 8 14 10 15 9 25 26 11 16 27 28 17 29 30 21 31 32 22 33 34 18 35 20 36 19 37 23 38 19 39 40 23 41 42 43 44 45 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.7574 1.808 1.4511 1.4556 1.4988 1.501 1.5029 1.5143 1.5148 1.1216 1.4079 1.4015 1.396 1.4123 1.534 1.1141 1.112 1.4886 1.4037 1.1023 1.1045 1.4081 1.1075 1.1183 1.5298 1.1139 1.1112 1.529 1.1181 1.1106 1.3972 1.0896 1.3914 1.0905 1.3964 1.0885 1.3915 1.0924 1.3982 1.088 1.089 1.4023 1.0881 1.0988 1.0953 1.0945 1.098 1.0955 1.0945 1.0889</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="89">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">10 4 7 7 12 2 2 2 5 5 6 4 4 8 4 4 10 3 3 3 9 9 25 5 5 11 2 2 2 7 7 27 1 1 6 1 1 1 8 8 29 3 3 3 21 21 31 3 3 3 22 22 33 5 5 18 6 6 20 8 8 19 10 10 23 14 14 19 16 16 18 15 15 23 12 12 12 42 42 43 13 13 13 45 45 46 17 17 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">11 9 12 13 13 5 6 24 6 24 24 8 14 14 10 15 15 9 25 26 25 26 26 11 16 16 7 27 28 27 28 28 6 17 17 8 29 30 29 30 30 21 31 32 31 32 32 22 33 34 33 34 34 18 35 35 20 36 36 19 37 37 23 38 38 19 39 39 18 40 40 23 41 41 42 43 44 43 44 44 45 46 47 46 47 47 20 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">108.8222 114.2901 111.3378 110.6493 111.2298 111.6315 104.148 106.9928 114.745 109.245 109.7317 121.8709 118.6559 119.4724 125.9351 115.7967 118.2625 109.2497 113.3322 109.0785 109.1729 109.0338 106.8795 119.7204 119.7447 120.5239 103.7662 107.8411 109.9888 112.4664 112.4382 110.0599 128.2212 110.9928 120.7605 107.4213 106.6246 110.5769 113.6829 111.7005 106.7373 110.244 107.8395 112.8806 108.9617 110.2139 106.5401 109.7583 108.3998 112.7883 109.461 110.3313 105.9809 120.5492 120.0468 119.4035 121.2528 119.4166 119.3304 120.2779 119.9265 119.792 120.1278 120.4294 119.4426 119.891 119.9948 120.1141 120.0602 119.9095 120.0297 119.7746 120.2366 119.9887 110.7176 112.1214 111.0132 107.0092 107.8907 107.8948 110.8277 112.0364 110.8986 106.8606 108.0767 107.9552 119.8166 120.1519 120.0311</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="122">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="122">11 11 10 10 10 9 9 9 4 4 4 12 12 12 13 13 13 7 7 7 13 13 13 7 7 7 12 12 12 2 2 6 6 24 24 2 2 5 5 24 24 4 4 14 14 4 4 8 8 4 4 15 15 4 4 10 10 3 3 3 25 25 25 26 26 26 5 5 5 16 16 16 5 5 11 11 1 1 6 6 3 3 3 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 5 5 35 35 6 6 36 36 8 8 37 37 10 10 38 38 14 14 39 39 15 15 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="122">1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="122">10 10 11 11 11 4 4 4 9 9 9 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 14 14 14 14 10 10 10 10 15 15 15 15 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 18 18 18 18 20 20 20 20 19 19 19 19 23 23 23 23 19 19 19 19 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="122">6 17 8 29 30 5 6 24 7 27 28 9 25 26 9 25 26 21 31 32 21 31 32 22 33 34 22 33 34 8 14 8 14 8 14 10 15 10 15 10 15 11 16 11 16 18 35 18 35 1 17 1 17 20 36 20 36 2 27 28 2 27 28 2 27 28 1 29 30 1 29 30 19 37 19 37 23 38 23 38 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 19 39 19 39 23 41 23 41 18 40 18 40 20 48 20 48 16 40 16 40 17 48 17 48</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="122">12.5957 -169.2533 -67.37 170.4189 54.7532 73.8233 -161.8202 -45.6459 166.0013 -74.5151 45.5182 -159.7457 78.2842 -40.6484 76.0139 -45.9562 -164.8888 73.4706 -167.6797 -50.2654 -162.6173 -43.7677 73.6467 -157.8395 -38.33 78.7009 77.8584 -162.6321 -45.6012 45.6248 -134.0502 -72.5594 107.7657 163.7532 -15.9218 -73.6786 105.4347 48.6507 -132.236 172.0784 -8.8082 2.3261 -178.8773 -178.0015 0.7951 179.1885 -1.0767 -0.4945 179.2403 -2.2621 179.7468 178.6442 0.6531 179.9738 -0.1835 -0.8412 179.0014 -96.4701 147.2562 22.3425 27.9723 -88.3015 146.7848 144.4049 28.1312 -96.7826 74.7964 -167.4895 -46.6254 -103.9907 13.7235 134.5876 -0.5155 -179.8245 178.2712 -1.0378 -178.3757 1.7943 -0.066 -179.8961 50.1842 -69.2448 169.994 -67.9781 172.593 51.8318 175.4523 56.0234 -64.7378 50.7138 -68.5453 170.7547 -68.1441 172.5968 51.8968 175.6033 56.3443 -64.3558 -0.0931 179.8125 -179.8296 0.076 0.4336 -179.7238 -179.4092 0.4334 -0.0739 -179.7931 179.236 -0.4832 -0.3579 179.8716 179.4739 -0.2966 0.3795 -179.9016 -179.5259 0.1929 0.1752 179.9459 -179.6678 0.1029</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="122">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">271</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">288</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 18528 NPrTT= 92363 LenC2= 16248 LenP2D= 50098.</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= 288 RedAO= T EigKep= 5.94D-04 NBF= 288</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</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 11 out of a maximum of 271</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="138">0.00176 0.00288 0.00376 0.00464 0.00504 0.00539 0.00790 0.00938 0.01118 0.01150 0.01355 0.01444 0.01460 0.01736 0.01869 0.01948 0.02046 0.02057 0.02080 0.02084 0.02091 0.02096 0.02119 0.02121 0.02122 0.02130 0.02133 0.02158 0.03342 0.04143 0.04516 0.04594 0.05163 0.05366 0.05368 0.05419 0.05456 0.05495 0.05608 0.05663 0.05680 0.06079 0.06591 0.07142 0.08471 0.08787 0.09356 0.09451 0.09496 0.11072 0.11403 0.11631 0.12834 0.12912 0.12949 0.13583 0.14078 0.15695 0.15926 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16013 0.16017 0.16110 0.16142 0.18816 0.19302 0.19940 0.20242 0.21705 0.21886 0.22002 0.22031 0.22540 0.22761 0.22928 0.23826 0.24215 0.24589 0.24714 0.25034 0.26110 0.27311 0.27782 0.29598 0.29737 0.30133 0.30474 0.30791 0.31430 0.31681 0.31838 0.31992 0.32235 0.32348 0.32430 0.32585 0.32706 0.32910 0.33157 0.33238 0.33288 0.33755 0.33870 0.33946 0.34245 0.34274 0.34392 0.34432 0.34548 0.34751 0.34864 0.34937 0.34955 0.34987 0.35034 0.35088 0.36975 0.37856 0.38623 0.40036 0.40959 0.41543 0.41798 0.44214 0.44742 0.45455 0.45740 0.45866 0.46022 0.46454 0.48493</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.21894655D-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">0.00091174 0.00000043</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000023 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="261">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000053 0.000011 0.005601 0.000912</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">-1.183977e-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="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 21 22 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">10 11 4 9 7 12 13 5 6 24 8 14 10 15 9 25 26 11 16 27 28 17 29 30 21 31 32 22 33 34 18 35 20 36 19 37 23 38 19 39 40 23 41 42 43 44 45 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.8395 1.9001 1.4934 1.4794 1.4837 1.4886 1.4936 1.5299 1.528 1.1116 1.4253 1.4148 1.4263 1.4237 1.5334 1.1188 1.106 1.5055 1.4154 1.1114 1.1103 1.4228 1.102 1.1002 1.5413 1.1048 1.1206 1.5406 1.1023 1.1202 1.4131 1.0973 1.4072 1.097 1.4129 1.0967 1.4064 1.0964 1.4128 1.0955 1.0956 1.414 1.0948 1.104 1.1057 1.1063 1.1043 1.1058 1.1062 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="89">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">10 4 7 7 12 2 2 2 5 5 6 4 4 8 4 4 10 3 3 3 9 9 25 5 5 11 2 2 2 7 7 27 1 1 6 1 1 1 8 8 29 3 3 3 21 21 31 3 3 3 22 22 33 5 5 18 6 6 20 8 8 19 10 10 23 14 14 19 16 16 18 15 15 23 12 12 12 42 42 43 13 13 13 45 45 46 17 17 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">11 9 12 13 13 5 6 24 6 24 24 8 14 14 10 15 15 9 25 26 25 26 26 11 16 16 7 27 28 27 28 28 6 17 17 8 29 30 29 30 30 21 31 32 31 32 32 22 33 34 33 34 34 18 35 35 20 36 36 19 37 37 23 38 38 19 39 39 18 40 40 23 41 41 42 43 44 43 44 44 45 46 47 46 47 47 20 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">105.279 112.7424 112.4758 112.8974 112.7058 112.6545 107.2725 106.6173 116.772 106.5354 106.367 121.9174 118.9252 119.1541 127.1232 115.3397 117.5371 114.0957 112.4068 108.1133 108.6788 106.5287 106.5849 119.4713 119.3877 121.1348 109.2182 109.2033 109.7402 110.2017 109.4089 109.0562 128.701 111.6284 119.6669 111.4694 102.943 106.6946 112.4321 112.1537 110.6306 113.1334 107.4952 111.4953 108.3853 109.7856 106.2368 112.7256 107.2263 110.9234 108.934 109.7419 107.0825 121.1995 119.1915 119.609 122.828 117.9061 119.2657 121.0379 119.1004 119.8609 121.4477 118.9462 119.604 119.5802 120.1172 120.3018 119.639 120.0801 120.2808 118.9077 120.3521 120.7402 109.9802 112.14 110.4969 107.883 108.7886 107.4402 109.9812 112.4458 110.146 107.9556 108.5897 107.607 119.603 119.7069 120.6889</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="121">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">11 11 10 10 10 9 9 9 4 4 4 12 12 12 13 13 13 7 7 7 13 13 13 7 7 7 12 12 12 2 2 6 6 24 24 2 2 5 5 24 24 4 4 14 14 4 4 8 8 4 4 15 15 4 4 10 10 3 3 3 25 25 25 26 26 26 5 5 5 16 16 16 5 5 11 11 1 1 6 6 3 3 3 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 5 5 35 35 6 6 36 36 8 8 37 37 10 10 38 38 14 14 39 39 15 15 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">10 10 11 11 11 4 4 4 9 9 9 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 14 14 14 14 10 10 10 10 15 15 15 15 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 18 18 18 18 20 20 20 20 19 19 19 19 23 23 23 23 19 19 19 19 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="121">6 17 8 29 30 5 6 24 7 27 28 9 25 26 9 25 26 21 31 32 21 31 32 22 33 34 22 33 34 8 14 8 14 8 14 10 15 10 15 10 15 11 16 11 16 18 35 18 35 1 17 1 17 20 36 20 36 2 27 28 2 27 28 2 27 28 1 29 30 1 29 30 19 37 19 37 23 38 23 38 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 19 39 19 39 23 41 23 41 18 40 18 40 20 48 20 48 16 40 16 40 17 48 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="121">8.3833 -172.3211 -64.7877 174.4741 57.9636 64.4958 -165.643 -52.0176 170.3984 -69.0264 50.4658 -149.3826 86.2927 -31.0758 81.6999 -42.6248 -159.9933 75.8151 -164.5623 -48.5083 -155.1678 -35.5452 80.5088 -154.9956 -35.1164 81.4861 76.2056 -163.9151 -47.3126 53.6893 -125.6403 -71.1269 109.5435 170.2514 -9.0782 -79.5925 100.28 47.9008 -132.2267 166.6134 -13.5141 1.6205 -179.2755 -179.0514 0.0526 179.6419 -0.4094 0.2935 -179.7578 0.1878 -179.0585 -179.6823 1.0714 179.2479 -0.8842 -0.8667 179.0012 -77.2303 162.8071 42.9061 49.0672 -70.8955 169.2036 163.5624 43.5998 -76.3012 75.0968 -169.8951 -44.4691 -103.9911 11.017 136.443 -0.2101 -179.8681 178.8785 -0.7795 -179.86 0.6596 -0.4927 -179.9731 57.6704 -62.3745 177.7884 -61.44 178.5151 58.678 -177.079 62.876 -56.9611 58.666 -61.6732 178.3161 -60.2231 179.4377 59.427 -177.1629 62.4979 -57.5127 -0.4816 179.8312 179.5699 -0.1173 0.0416 -179.9195 -179.8245 0.2144 0.0235 179.9423 179.679 -0.4023 -0.3557 -179.9652 179.1213 -0.4882 0.3191 -179.5995 -179.9943 0.0871 0.578 -179.8164 -179.461</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-2.50529"
                                 y3="-0.561665"
                                 z3="-1.702389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.735614"
                                 y3="-0.017213"
                                 z3="-0.310549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.806804"
                                 y3="-0.80824"
                                 z3="-0.131345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.275103"
                                 y3="0.418072"
                                 z3="0.635338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.978146"
                                 y3="1.673263"
                                 z3="0.162859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.174881"
                                 y3="-0.789731"
                                 z3="0.797747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.95193"
                                 y3="-0.047191"
                                 z3="-1.098987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.433493"
                                 y3="1.816463"
                                 z3="-1.161645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.939098"
                                 y3="0.801557"
                                 z3="-0.319973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.098264"
                                 y3="-1.255447"
                                 z3="-0.139922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.271965"
                                 y3="0.691657"
                                 z3="-2.123255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.089737"
                                 y3="-1.254659"
                                 z3="-0.769926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.049972"
                                 y3="-1.973337"
                                 z3="0.441866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.170675"
                                 y3="2.719651"
                                 z3="1.075148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.034762"
                                 y3="-1.50206"
                                 z3="2.009152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.058831"
                                 y3="3.009027"
                                 z3="-1.557993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.878393"
                                 y3="-2.397746"
                                 z3="0.123475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.799455"
                                 y3="3.902148"
                                 z3="0.677121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.239896"
                                 y3="4.047239"
                                 z3="-0.641899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.805308"
                                 y3="-2.629254"
                                 z3="2.277072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.031225"
                                 y3="-0.063299"
                                 z3="-0.955492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.676955"
                                 y3="-2.393104"
                                 z3="1.771761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.734798"
                                 y3="-3.078971"
                                 z3="1.328286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.251216"
                                 y3="0.63098"
                                 z3="1.602621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.405773"
                                 y3="-0.702636"
                                 z3="-1.815432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.598533"
                                 y3="0.624873"
                                 z3="-1.70465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.699845"
                                 y3="1.747763"
                                 z3="-0.832444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.266342"
                                 y3="1.003696"
                                 z3="0.715384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.457311"
                                 y3="0.977249"
                                 z3="-3.177073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.241779"
                                 y3="0.2583"
                                 z3="-2.083435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.570761"
                                 y3="-1.993509"
                                 z3="-0.089122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.931896"
                                 y3="-1.773932"
                                 z3="-1.739514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.991241"
                                 y3="-1.656874"
                                 z3="0.612595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.002226"
                                 y3="-2.838846"
                                 z3="-0.252482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.833091"
                                 y3="2.613992"
                                 z3="2.105714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.30727"
                                 y3="-1.164347"
                                 z3="2.748015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.414583"
                                 y3="3.121834"
                                 z3="-2.58054">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.598145"
                                 y3="-2.758448"
                                 z3="-0.614843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.946999"
                                 y3="4.70754"
                                 z3="1.393621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.728807"
                                 y3="4.968534"
                                 z3="-0.954968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.686876"
                                 y3="-3.163003"
                                 z3="3.217888">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.129441"
                                 y3="0.50396"
                                 z3="-0.019634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.667559"
                                 y3="0.635126"
                                 z3="-1.716843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.030532"
                                 y3="-0.39552"
                                 z3="-1.253754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.799751"
                                 y3="-1.527459"
                                 z3="2.435956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.67091"
                                 y3="-2.833521"
                                 z3="1.636724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.049012"
                                 y3="-3.128284"
                                 z3="2.284623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.339353"
                                 y3="-3.961129"
                                 z3="1.533245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 25 N 1 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">302.28509999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H25NOS/c1-3-21(4-2)13-14-22-20-17-10-6-5-9-16(17)15-23-19-12-8-7-11-18(19)20/h5-12,20H,3-4,13-15H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,12,13,19,18,20,23,16,14,15,17,7,9,11,8,5,6,10,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3/rA:48SONCC3C3CC3CC3CCCC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s3;s5;s2s7;s1s6;s1s8;s3;s3;s5;s6;s8;s10;s14;s16s18;s15;s12;s13;s17s20;s4;s7;s7;s9;s9;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               formalCharge="0"
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                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 25 N 1 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">302.28509999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H25NOS/c1-3-21(4-2)13-14-22-20-17-10-6-5-9-16(17)15-23-19-12-8-7-11-18(19)20/h5-12,20H,3-4,13-15H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,12,13,19,18,20,23,16,14,15,17,7,9,11,8,5,6,10,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3/rA:48SONCC3C3CC3CC3CCCC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s3;s5;s2s7;s1s6;s1s8;s3;s3;s5;s6;s8;s10;s14;s16s18;s15;s12;s13;s17s20;s4;s7;s7;s9;s9;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 3.836600 0.000000 6.729197 3.137848 0.000000 3.505459 1.493423 4.406616 0.000000 3.458428 2.516159 5.420571 1.529917 0.000000 2.949466 2.433158 5.201400 1.528017 2.604134 0.000000 5.929187 2.456331 1.483688 3.806267 4.483961 4.848361 0.000000 2.823314 3.092005 6.002804 2.584156 1.425299 3.329908 4.857560 0.000000 5.093891 1.479439 2.531865 2.475345 3.040267 3.767434 1.533408 3.648037 0.000000 1.839516 3.280692 6.114577 2.645761 3.248124 1.426344 5.648895 3.407815 4.711205 0.000000 1.900117 2.971620 5.771355 2.975116 2.531707 3.317828 4.668745 1.505529 3.818838 2.972612 0.000000 8.083754 4.576334 1.488624 5.867416 6.789833 6.687309 2.471040 7.298759 3.787042 7.563817 7.034857 0.000000 6.259301 3.152745 1.493603 4.387905 5.642592 4.739232 2.481255 6.181389 3.246104 5.493195 5.697121 2.482605 0.000000 4.700150 3.633549 6.185389 2.536953 1.414801 3.598500 5.299540 2.449054 3.779418 4.382672 3.825633 7.485659 6.597397 0.000000 4.212173 3.317297 5.477354 2.494746 3.724590 1.423675 5.483984 4.670875 4.498528 2.436993 4.737687 6.926204 4.876267 4.401902 0.000000 3.772543 4.423167 7.166035 3.871410 2.452530 4.630336 5.912076 1.415437 4.721444 4.615771 2.544354 8.375288 7.487561 2.809113 5.919133 0.000000 2.708812 4.528851 7.095712 3.917205 4.597373 2.463304 6.823212 4.764429 5.989927 1.422827 4.256841 8.518568 6.251498 5.607784 2.788998 5.876352 0.000000 5.326476 4.825880 7.327470 3.850321 2.463735 4.832430 6.289298 2.841417 4.835123 5.378305 4.346786 8.546308 7.840089 1.413140 5.713786 2.442657 6.578865 0.000000 4.942269 5.145490 7.761806 4.372854 2.843526 5.256112 6.555883 2.462117 5.233040 5.476324 3.845258 8.949574 8.230900 2.442138 6.366292 1.412897 6.696951 1.412793 0.000000 4.671366 4.560092 6.553019 3.826169 4.951425 2.485798 6.685145 5.740907 5.823816 2.847221 5.638611 7.954113 5.718819 5.627275 1.407194 6.950120 2.437598 6.858606 7.444616 0.000000 9.038778 5.341533 2.528745 6.464186 7.211559 7.495787 3.165303 7.819562 4.225100 8.512554 7.813566 1.541326 3.819015 7.649393 7.708076 8.746799 9.558025 8.604369 9.112513 8.843711 0.000000 7.206664 4.192626 2.526273 5.121277 6.530624 5.249848 3.809884 7.274129 4.357532 6.115426 6.893259 3.173002 1.540573 7.349220 4.953276 8.615096 6.638385 8.683662 9.249128 5.589758 4.300608 0.000000 4.062219 5.057948 7.297667 4.384053 5.303998 2.862822 7.281885 5.773473 6.466051 2.467830 5.435549 8.703107 6.362107 6.140326 2.429669 6.924912 1.406353 7.233830 7.583060 1.413998 9.716023 6.416882 0.000000 4.560840 2.101270 4.362859 1.111559 2.131717 2.127822 3.989544 3.449537 2.624349 3.477364 4.050402 5.785721 4.479533 2.542964 2.475817 4.578992 4.574631 3.953268 4.787076 3.877018 6.201424 4.962879 4.742355 0.000000 5.479471 2.606336 2.172219 4.066179 4.670887 4.928239 1.118803 4.741372 2.168394 5.459868 4.233165 2.987415 2.659920 5.689969 5.727213 5.802635 6.607341 6.607788 6.654714 6.828262 3.937716 4.172851 7.218764 4.517138 0.000000 6.754421 3.371886 2.108294 4.592144 5.024741 5.785239 1.106000 5.342471 2.130623 6.603924 5.298345 2.502815 3.393814 5.657956 6.446070 6.204346 7.835231 6.488206 6.732071 7.698466 2.716204 4.623517 8.324386 4.691819 1.783634 0.000000 5.070716 2.122667 3.462205 2.798491 2.760689 4.217174 2.182588 3.121334 1.111434 5.015986 3.502180 4.535001 4.267908 3.388434 5.147279 3.957562 6.390424 4.185348 4.426976 6.492542 4.790650 5.452795 7.026500 3.078013 2.581797 2.364662 0.000000 5.806518 2.128649 2.672800 2.659009 3.309834 3.979069 2.171559 4.244306 1.110310 5.151630 4.667631 3.871640 3.509285 3.696171 4.420439 5.250952 6.362016 4.831563 5.506278 5.785466 4.034032 4.285908 6.636781 2.321298 3.084024 2.571025 1.809388 0.000000 2.400586 3.928666 6.478565 4.058892 3.459554 4.390725 5.277645 2.178798 4.603904 3.875817 1.101987 7.627482 6.445741 4.623411 5.809050 2.673405 5.030427 4.880802 4.081816 6.639455 8.404863 7.735259 6.304060 5.116622 4.692190 5.787783 4.138240 5.528819 0.000000 2.453990 2.211108 4.761773 2.734092 2.765223 3.197299 3.697867 2.174022 3.060581 3.093621 1.100229 5.999109 4.665158 4.133605 4.533013 3.366026 4.387052 4.873289 4.565583 5.502103 6.862516 5.932755 5.437852 3.780864 3.188147 4.407233 2.937550 4.018859 1.810874 0.000000 8.622334 5.194911 2.103643 6.438839 7.516662 7.076495 3.387770 8.091311 4.609827 7.951063 7.762039 1.104764 2.528455 8.233904 7.131082 9.243882 8.763281 9.375668 9.835629 8.023759 2.161097 2.717805 8.806643 6.302209 3.825736 3.580315 5.469322 4.607084 8.399539 6.707274 0.000000 8.147124 4.927655 2.166654 6.334100 7.148212 7.139943 2.675088 7.449243 4.177696 7.854600 7.029564 1.120642 2.939624 7.949416 7.537960 8.475277 8.828082 8.925107 9.162806 8.543301 2.191095 3.883637 9.148841 6.423794 2.804594 2.583004 4.770334 4.512009 7.478156 5.970039 1.780079 0.000000 5.196490 2.286847 2.102611 3.463582 4.764749 3.688543 2.523788 5.280561 2.825083 4.392184 4.760367 3.392194 1.102270 5.817712 3.945614 6.636563 5.183787 7.076747 7.429068 4.815912 4.618305 2.165727 5.378447 3.708699 2.569122 3.600589 3.827527 3.219541 5.573909 3.777647 3.598731 3.779641 0.000000 6.505911 3.830146 2.163466 5.169259 6.342771 5.424489 2.940201 6.675575 3.966716 5.952015 5.972917 2.669167 1.120160 7.407686 5.670552 7.961805 6.643605 8.589439 8.833670 6.393852 4.184485 2.189507 6.854077 5.421451 2.733518 3.757367 4.866768 4.423467 6.580386 4.895904 2.619549 2.718256 1.787498 0.000000 5.427967 3.872071 6.115303 2.716853 2.172616 3.732207 5.445736 3.441590 3.926753 4.763640 4.702106 7.400203 6.548987 1.097347 4.190524 3.906453 5.878489 2.175656 3.435278 5.429363 7.464324 7.097947 6.165807 2.255328 6.010398 5.807382 3.756401 3.534272 5.587371 4.859520 8.071051 8.003441 5.842233 7.470279 0.000000 5.106892 3.389304 5.116682 2.623620 3.907876 2.166170 5.270525 5.071291 4.277452 3.425413 5.327125 6.516108 4.684314 4.347501 1.097040 6.284201 3.886015 5.722309 6.565304 2.166344 7.142370 4.587076 3.423229 2.136061 5.719280 6.158612 5.006789 3.940464 6.425674 5.027723 6.693609 7.256907 3.914016 5.622306 3.892682 0.000000 3.925203 5.128945 7.792387 4.752566 3.442963 5.385243 6.473015 2.171692 5.448745 5.134452 2.747241 8.939480 8.074692 3.905839 6.737152 1.096736 6.321443 3.436760 2.177650 7.682841 9.370462 9.292160 7.495024 5.558089 6.199741 6.730563 4.644758 6.105513 2.419526 3.652359 9.828136 8.914126 7.229587 8.423290 5.003181 7.195490 0.000000 2.736473 5.334675 7.906314 4.813761 5.314663 3.450689 7.563380 5.224250 6.799190 2.176341 4.543722 9.293505 7.018526 6.361366 3.885335 6.212161 1.096372 7.193632 7.129175 3.430389 10.394729 7.477602 2.168698 5.567234 7.216921 8.564509 7.119037 7.274340 5.119054 4.789763 9.545775 9.505451 5.957773 7.279486 6.746793 4.982329 6.486740 0.000000 6.367220 5.732215 8.046932 4.716272 3.452923 5.687840 7.069753 3.936860 5.615909 6.315239 5.442195 9.214605 8.641767 2.179567 6.409004 3.438559 7.449142 1.095458 2.181230 7.530890 9.124272 9.397010 7.994173 4.618748 7.490717 7.183378 4.980570 5.446697 5.958384 5.948567 10.039272 9.655697 7.930433 9.449429 2.504994 6.300657 4.346127 8.090628 0.000000 5.789476 6.207913 8.742282 5.468446 3.939132 6.322680 7.488511 3.451852 6.218873 6.464346 4.722037 9.872884 9.266685 3.438266 7.425096 2.179085 7.635243 2.181141 1.095621 8.465527 9.964150 10.313845 8.552415 5.858611 7.564008 7.572125 5.339429 6.487935 4.768816 5.496378 10.794759 10.044122 8.485290 9.842395 4.344213 7.626669 2.508104 7.989239 2.517966 0.000000 5.765014 5.371869 7.014071 4.670057 5.841526 3.471186 7.330517 6.739296 6.525459 3.941931 6.699900 8.347040 6.151014 6.378110 2.176179 7.933536 3.435359 7.631009 8.333296 1.094803 9.189986 5.747561 2.186445 4.513873 7.565717 8.329749 7.269336 6.346702 7.715553 6.517436 8.300749 9.022482 5.374217 6.865660 6.024804 2.496743 8.709392 4.342144 8.209932 9.348698 0.000000 9.221391 5.412810 2.774573 6.351759 7.168890 7.362022 3.586525 7.958368 4.335535 8.502680 8.089464 2.181117 3.983622 7.471876 7.403064 8.907872 9.503437 8.485881 9.154024 8.528952 1.103969 4.145519 9.525839 5.908655 4.521896 3.292950 4.989126 3.869071 8.788047 7.185786 2.504952 3.107078 4.735283 4.575020 7.132757 6.709251 9.633688 10.412902 8.921458 10.029248 8.772125 0.000000 8.804950 5.172394 2.844106 6.253546 6.780522 7.441955 2.934059 7.308789 3.871886 8.438350 7.407112 2.209722 4.294135 7.143138 7.814715 8.104249 9.594159 7.965686 8.412821 9.044477 1.105715 5.022833 9.873594 6.037999 3.723663 2.154560 4.200744 3.740851 7.930401 6.524727 3.100752 2.576715 4.909560 4.679078 7.037804 7.283672 8.699633 10.410094 8.460598 9.198894 9.482105 1.786344 0.000000 10.033680 6.396269 3.478650 7.557045 8.292875 8.562887 4.137489 8.850692 5.292133 9.547302 8.793349 2.189493 4.625153 8.728545 8.756085 9.747418 10.567297 9.645581 10.121797 9.852054 1.106344 4.999265 10.714986 7.305649 4.773974 3.611155 5.806356 5.136108 9.326569 7.821516 2.495786 2.514245 5.522283 4.811981 8.547312 8.188362 10.326516 11.381747 10.146382 10.941237 10.165607 1.797080 1.783220 0.000000 7.210831 4.052141 2.777151 4.721255 6.148821 4.896456 3.974145 7.074364 4.185581 5.948975 6.905978 3.604695 2.180687 6.804375 4.419741 8.390751 6.490270 8.170329 8.880174 5.129851 4.429052 1.104262 6.147104 4.348591 4.549915 4.759229 5.292966 3.861487 7.838871 6.036074 3.284196 4.494813 2.503518 3.105989 6.414896 3.854138 9.168175 7.429081 8.798779 9.949320 5.194377 4.023737 5.084074 5.229811 0.000000 8.249885 5.116819 2.838425 6.108290 7.467773 6.332716 4.281351 8.207631 5.053402 7.211653 7.838219 2.939171 2.212890 8.226497 6.020401 9.513594 7.736672 9.535123 10.117921 6.641668 3.965059 1.105757 7.491316 5.889862 4.687773 4.905646 6.117418 4.922177 8.635249 6.839568 2.149797 3.669341 3.105946 2.577171 7.938001 5.579821 10.181239 8.560884 10.208666 11.163650 6.723069 3.806539 4.864010 4.459800 1.787440 0.000000 7.126076 4.624040 3.475524 5.456146 6.927076 5.273355 4.618400 7.610049 5.082815 5.965649 7.091019 4.141074 2.184220 7.837011 4.867676 8.998040 6.265701 9.194466 9.713386 5.237939 5.363548 1.106165 5.946897 5.398606 4.793161 5.523564 6.167216 5.105338 7.925950 6.167070 3.620215 4.702737 2.501778 2.510683 7.619336 4.665091 9.634262 7.038921 9.951119 10.794135 5.337155 5.243627 6.082891 6.013889 1.794935 1.785013 0.000000 4.869880 6.119682 8.227995 5.479281 6.372313 3.958208 8.288114 6.789604 7.532532 3.454455 6.393341 9.594555 7.196051 7.176063 3.430196 7.894370 2.169085 8.228178 8.554068 2.186478 10.653158 7.130831 1.095498 5.808758 8.191176 9.347636 8.111236 7.696730 7.195153 6.421537 9.619776 10.031672 6.259223 7.621750 7.182835 4.338329 8.411659 2.490866 8.959990 9.489290 2.532720 10.450819 10.864592 11.626234 6.895667 8.169358 6.535596 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2833049 0.1675598 0.1266832</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= 277 277 277 277 277 MxSgAt= 48 MxSgA2= 48.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 18528 NPrTT= 92363 LenC2= 16144 LenP2D= 49516.</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= 288 RedAO= T EigKep= 6.45D-04 NBF= 288</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</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= 282 282 282 282 282 MxSgAt= 48 MxSgA2= 48.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.37241168513</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.50226443394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.129852748807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.77815206032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.275887626388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.77831945858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000167398252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.80012715966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021807701080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.80101837426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000891214604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.80107749219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059117931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.80109174125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014249060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.80099211227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000099628980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.80099225644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000144166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.80099275375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000497313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.80099312622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000372474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.80099315162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.80099315226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.80099315243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.80099315248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1303.80099315</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.299034501419e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.253544554893e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.550083814947e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=878306110.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      270934 IEndB=      270934 NGot=   939524096 MDV=    73286627</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73286627 LenY=    73203242</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  41616 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">4.50264320e-01 4.42693182e-01 6.52620947e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="48">16 8 7 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 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029858459 -0.013181197 -0.034281004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004718359 -0.010895100 -0.000898257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002637045 -0.010985312 -0.014909247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005086847 -0.001908913 0.001496690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004784215 0.000448298 0.010191285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010201794 0.007032857 0.020296149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014232429 0.010967417 0.007332871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004447426 0.007698129 -0.008622700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001641288 -0.002519383 -0.013362718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001248121 -0.004648161 0.002660057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029816059 0.006915874 -0.013466013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000135145 0.001955192 0.011761210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006329863 0.009912923 0.007717102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001183749 0.000128787 0.004632614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001888015 0.002053279 0.000474533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000672385 -0.000220727 -0.002944625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004860731 -0.007004889 0.001964403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002082141 0.007693232 0.007372314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005632824 0.009958463 -0.002898841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000621190 -0.007557638 0.010582417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003128151 0.000967186 0.001296860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000324739 -0.001254124 0.002554216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004958855 -0.006968779 0.002910734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007705971 -0.000888862 -0.002527288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001170976 -0.000423582 0.000499553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001005996 -0.003366633 0.003833603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002534851 0.006521916 -0.001163711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004949147 0.000580234 0.000368331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005310090 0.000068290 0.004415558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011917414 0.001582935 0.001492469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002938980 0.003994681 -0.002921915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002486047 -0.002187996 -0.003539056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009455635 -0.001563169 -0.002412316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000946251 -0.001978056 -0.004323071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002419451 -0.001413051 0.004298555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002820954 0.002441199 0.002119952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001061256 -0.000468835 -0.005084048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000642835 0.000602077 -0.002779918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000630379 0.004070280 0.003240445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001913610 0.004213901 -0.001229565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000734924 -0.002424642 0.004255399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000608475 -0.000071031 0.004247392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001033750 0.003471452 -0.005360149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006516081 -0.002166410 -0.003502745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001162640 0.004473001 0.001212325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005455812 -0.003752129 -0.000327459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003702560 -0.006269497 0.003012951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002744552 -0.003633485 0.000314658</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.034281004</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007108092</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.82182218438</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.82183765384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015469459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.82193563360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097979760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.82193555665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000076946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.82193639114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000834483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.82193665400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000262866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.82193672209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.82193672390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.82193672403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.82193672397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000062</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">-1303.82193672</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.297966000290e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.173337079180e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.510651909808e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=878306110.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      270934 IEndB=      270934 NGot=   939524096 MDV=    73286627</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73286627 LenY=    73203242</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  41616 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="288">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="288">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="288">-88.085072 -18.763380 -13.975998 -9.962260 -9.941151 -9.936398 -9.926024 -9.922761 -9.920514 -9.918453 -9.916326 -9.912304 -9.911821 -9.911482 -9.910923 -9.910514 -9.907743 -9.906974 -9.906235 -9.902686 -9.898286 -9.878055 -9.870168 -7.686200 -5.709584 -5.704398 -5.695429 -0.928864 -0.823220 -0.794498 -0.780970 -0.731789 -0.717660 -0.693710 -0.681430 -0.676812 -0.674451 -0.655490 -0.629890 -0.602262 -0.594830 -0.554787 -0.553280 -0.546044 -0.542496 -0.522333 -0.512327 -0.495755 -0.458922 -0.453544 -0.447960 -0.429274 -0.421637 -0.418432 -0.412667 -0.404792 -0.400657 -0.392232 -0.384532 -0.379148 -0.376959 -0.375934 -0.366797 -0.364051 -0.355202 -0.339651 -0.337400 -0.332077 -0.327918 -0.326192 -0.318589 -0.314259 -0.311516 -0.305210 -0.304905 -0.300181 -0.297252 -0.284849 -0.283774 -0.278291 -0.260787 -0.251849 -0.233500 -0.226019 -0.219088 -0.207444 -0.179692 -0.151243 -0.059446 -0.047096 -0.035428 -0.034149 0.017123 0.028559 0.059140 0.078932 0.087642 0.093559 0.094565 0.097417 0.103711 0.111161 0.113757 0.117952 0.120515 0.125255 0.128180 0.129451 0.130980 0.133355 0.136272 0.140296 0.148512 0.150476 0.158313 0.160329 0.163137 0.172159 0.176988 0.179134 0.181946 0.187477 0.189453 0.192807 0.195243 0.197763 0.204844 0.211659 0.215783 0.223310 0.226521 0.229791 0.233168 0.236294 0.244906 0.247652 0.259779 0.267445 0.272426 0.274846 0.277260 0.284051 0.288027 0.292582 0.296918 0.305402 0.311742 0.315447 0.317494 0.324146 0.327662 0.333231 0.340836 0.344715 0.349725 0.352791 0.358024 0.361710 0.366216 0.371573 0.372183 0.377936 0.381594 0.386337 0.390098 0.397354 0.400636 0.405165 0.409166 0.412030 0.418611 0.424489 0.428101 0.435475 0.440717 0.452128 0.461168 0.463571 0.467725 0.470936 0.480006 0.485660 0.493139 0.498615 0.510224 0.515705 0.528324 0.534245 0.549065 0.557069 0.566384 0.582620 0.596344 0.601224 0.616871 0.621028 0.628518 0.640593 0.655135 0.671956 0.674934 0.688072 0.702033 0.724306 0.729657 0.750279 0.778676 0.779441 0.793308 0.839287 0.859689 0.862852 0.885388 0.894140 0.899091 0.903983 0.913768 0.919311 0.931282 0.932642 0.942865 0.952011 0.975117 0.989241 0.989852 1.006339 1.016085 1.036298 1.038626 1.048320 1.062307 1.071041 1.077579 1.083652 1.100940 1.102028 1.112886 1.120296 1.129266 1.144466 1.159807 1.164435 1.173346 1.179414 1.196407 1.208009 1.219540 1.246895 1.258130 1.282324 1.296804 1.318767 1.330478 1.361025 1.392942 1.409914 1.432127 1.485522 1.501095 1.542791 1.818880 5.145490 5.169699 5.298460 7.547245 22.293755 22.387760 22.502802 22.534763 22.545670 22.559207 22.568715 22.577637 22.579169 22.627974 22.638974 22.651394 22.663250 22.667250 22.676081 22.690518 22.692616 22.709396 22.784073 22.795342 31.550814 41.561162 191.813927</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="288">121.095912 29.117373 22.049854 15.957555 15.955095 15.958406 15.955108 15.954294 15.954512 15.953690 15.957571 15.955737 15.954540 15.955829 15.954786 15.959203 15.955780 15.954402 15.954704 15.955563 15.958716 15.957192 15.957210 18.392722 17.452074 17.460751 17.472963 2.429470 1.720197 1.537327 1.506661 1.661490 1.582321 1.673082 1.599018 1.549454 1.405682 1.728752 1.546422 1.636735 1.796240 1.370977 1.460918 1.450271 1.486307 1.516919 1.556983 1.351338 1.176718 1.170538 1.302188 1.275040 1.173198 1.224910 1.295054 1.360468 1.297625 1.159573 1.192929 1.218747 1.194119 1.252825 1.204404 1.148399 1.341037 1.225942 1.155763 1.250605 1.134075 1.222020 1.399913 1.209590 1.400020 1.392156 1.304918 1.251637 1.308371 1.326449 1.511990 1.634188 1.859862 1.276308 1.216843 1.263653 1.338709 2.129837 1.760338 1.693935 1.599662 1.460723 1.478623 1.483897 1.852436 2.276207 1.799537 1.339594 1.147340 1.285028 1.401696 1.256405 1.319389 1.419440 1.332340 1.407186 1.487312 1.379296 1.186037 1.347717 1.293416 1.153212 1.182578 1.164035 1.250073 1.180868 1.106710 1.478189 1.429913 1.297218 1.100101 0.997141 1.328646 1.389705 1.316790 1.154314 1.281099 1.237752 1.442956 1.399507 1.380365 1.318494 1.154697 1.339404 1.233102 1.263686 1.409755 1.292709 1.315463 1.464843 1.382983 1.357722 1.342000 1.457619 1.492164 1.318396 1.415239 1.453227 1.529554 1.458131 1.493843 1.628295 1.674126 1.684642 1.732228 1.576502 1.693406 1.686552 1.964218 1.673825 1.765557 1.769325 1.970277 2.214935 2.022339 1.928376 1.900117 2.066628 2.056599 1.917014 2.024756 1.805603 2.166141 1.759698 2.079845 1.991988 1.754621 2.143587 1.900413 1.914535 2.066497 2.228691 2.073702 2.313065 1.960708 1.987625 1.972319 2.220361 2.014716 1.972784 1.902625 1.892220 2.052289 2.099078 2.052899 2.242398 3.010651 3.417302 1.998946 2.395292 2.186042 2.074241 2.431995 2.223303 2.479337 2.183555 2.605649 2.405551 2.387187 2.629885 2.349271 2.589779 2.596411 2.687640 2.817370 2.891179 2.945420 2.901519 2.903346 2.759617 2.996816 2.825192 2.907951 2.918756 2.968275 2.961765 2.961708 2.837638 3.043247 2.830873 2.922713 2.825735 2.743087 2.585751 2.893561 2.793806 2.866281 2.663204 2.788332 2.646185 2.592419 2.751291 2.725257 3.129932 2.743087 2.648299 2.758048 2.662581 2.698530 2.852574 2.864282 2.854771 2.918175 2.891463 2.947352 3.030017 2.907229 2.934779 2.950185 2.974020 3.080750 3.908505 5.166659 13.844613 13.878054 13.872641 29.816909 57.410496 57.405998 57.404080 57.410802 57.407525 57.408518 57.407095 57.406718 57.405356 57.391968 57.385446 57.385427 57.401977 57.390470 57.394524 57.397005 57.396940 57.386318 57.385939 57.385374 80.072333 105.844298 495.371543</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.297966000290D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6447.700S</scalar>
               </property>
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                        id="a46"
                        x3="4.61534755"
                        y3="-3.16677727"
                        z3="1.19166231"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.99205626"
                        y3="-3.90919871"
                        z3="1.18900593"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.47146089"
                        y3="-3.81417132"
                        z3="2.15229841"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">302.28509999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H25NOS/c1-3-21(4-2)13-14-22-20-17-10-6-5-9-16(17)15-23-19-12-8-7-11-18(19)20/h5-12,20H,3-4,13-15H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,12,13,19,18,20,23,16,14,15,17,7,9,11,8,5,6,10,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3/rA:48SONCC3C3CC3CC3CCCC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s3;s5;s2s7;s1s6;s1s8;s3;s3;s5;s6;s8;s10;s14;s16s18;s15;s12;s13;s17s20;s4;s7;s7;s9;s9;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000200162</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">138</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H25NOS)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-2.77468"
                        y3="-0.78188"
                        z3="-1.59409"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.76826"
                        y3="-0.12853"
                        z3="-0.27491"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.81985"
                        y3="-0.8590"
                        z3="-0.25678"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.31548"
                        y3="0.3915"
                        z3="0.61131"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.96925"
                        y3="1.66024"
                        z3="0.06037"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.24436"
                        y3="-0.77989"
                        z3="0.92731"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.06856"
                        y3="0.09779"
                        z3="-1.10616"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.50802"
                        y3="1.71885"
                        z3="-1.25788"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.91321"
                        y3="0.80195"
                        z3="-0.38458"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.26762"
                        y3="-1.31694"
                        z3="0.09126"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.46973"
                        y3="0.4915"
                        z3="-2.12895"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.25163"
                        y3="-0.96618"
                        z3="-0.64987"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.15047"
                        y3="-2.18983"
                        z3="-0.14871"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.02698"
                        y3="2.81173"
                        z3="0.88036"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.04724"
                        y3="-1.38783"
                        z3="2.19948"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.08724"
                        y3="2.92542"
                        z3="-1.71849"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.05747"
                        y3="-2.40545"
                        z3="0.55573"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.61305"
                        y3="4.0114"
                        z3="0.41748"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.14311"
                        y3="4.06916"
                        z3="-0.89084"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.82466"
                        y3="-2.46758"
                        z3="2.65768"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.09647"
                        y3="0.23997"
                        z3="-0.19473"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.53323"
                        y3="-2.94581"
                        z3="1.1379"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.84684"
                        y3="-2.97636"
                        z3="1.82361"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.16776"
                        y3="0.67581"
                        z3="1.5711"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.67195"
                        y3="-0.37897"
                        z3="-2.03736"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.76716"
                        y3="0.89142"
                        z3="-1.43074"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.59835"
                        y3="1.70364"
                        z3="-0.95301"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.24455"
                        y3="1.11001"
                        z3="0.62937"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.74919"
                        y3="0.70777"
                        z3="-3.17274"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.49526"
                        y3="-0.01748"
                        z3="-2.08604"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.65929"
                        y3="-1.87636"
                        z3="-0.17458"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.36414"
                        y3="-1.11265"
                        z3="-1.75519"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.06311"
                        y3="-2.00916"
                        z3="-0.14734"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.37729"
                        y3="-2.82547"
                        z3="-1.04273"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.60876"
                        y3="2.76848"
                        z3="1.89397"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.25071"
                        y3="-0.99033"
                        z3="2.8406"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.50236"
                        y3="2.96462"
                        z3="-2.73287"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.84047"
                        y3="-2.80933"
                        z3="-0.09682"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.65069"
                        y3="4.89166"
                        z3="1.06845"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.59421"
                        y3="4.99535"
                        z3="-1.26376"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.63876"
                        y3="-2.90363"
                        z3="3.64454"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.02956"
                        y3="0.35535"
                        z3="0.90115"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.75645"
                        y3="1.18509"
                        z3="-0.65704"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.15745"
                        y3="0.09719"
                        z3="-0.47389"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.26434"
                        y3="-2.34358"
                        z3="2.02357"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.61535"
                        y3="-3.16678"
                        z3="1.19166"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.99206"
                        y3="-3.9092"
                        z3="1.18901"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.47146"
                        y3="-3.81417"
                        z3="2.1523"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
               </bondArray>
               <formula concise="C 20 H 25 N 1 O 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">302.28509999999983</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/C20H25NOS/c1-3-21(4-2)13-14-22-20-17-10-6-5-9-16(17)15-23-19-12-8-7-11-18(19)20/h5-12,20H,3-4,13-15H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,12,13,19,18,20,23,16,14,15,17,7,9,11,8,5,6,10,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3/rA:48SONCC3C3CC3CC3CCCC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s3;s5;s2s7;s1s6;s1s8;s3;s3;s5;s6;s8;s10;s14;s16s18;s15;s12;s13;s17s20;s4;s7;s7;s9;s9;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6816.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=000200162-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">000200162</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">32 16 14 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 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000252 0.000063 0.084252 0.024941</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">-1.589732e-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">2060.8972612677</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">288</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">664</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">288</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">88</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">88</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-2.774676"
                                 y3="-0.78188"
                                 z3="-1.594091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.768261"
                                 y3="-0.128533"
                                 z3="-0.27491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.819848"
                                 y3="-0.858998"
                                 z3="-0.256782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.31548"
                                 y3="0.391499"
                                 z3="0.611308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.96925"
                                 y3="1.660237"
                                 z3="0.060367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.244361"
                                 y3="-0.779892"
                                 z3="0.927314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.068556"
                                 y3="0.097791"
                                 z3="-1.106161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.508019"
                                 y3="1.718849"
                                 z3="-1.257877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.913212"
                                 y3="0.80195"
                                 z3="-0.384581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.267615"
                                 y3="-1.316944"
                                 z3="0.091262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.469734"
                                 y3="0.4915"
                                 z3="-2.12895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.251628"
                                 y3="-0.966181"
                                 z3="-0.649872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.150474"
                                 y3="-2.189828"
                                 z3="-0.14871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.026976"
                                 y3="2.811729"
                                 z3="0.880364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.047237"
                                 y3="-1.387825"
                                 z3="2.199481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.08724"
                                 y3="2.925416"
                                 z3="-1.718487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.057465"
                                 y3="-2.405451"
                                 z3="0.555726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.61305"
                                 y3="4.011404"
                                 z3="0.417478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.143111"
                                 y3="4.069159"
                                 z3="-0.890836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.824658"
                                 y3="-2.467578"
                                 z3="2.657679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.096465"
                                 y3="0.239965"
                                 z3="-0.194734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.533229"
                                 y3="-2.945809"
                                 z3="1.137896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.846837"
                                 y3="-2.976362"
                                 z3="1.823607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.167762"
                                 y3="0.67581"
                                 z3="1.571104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.671954"
                                 y3="-0.37897"
                                 z3="-2.037357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.767157"
                                 y3="0.89142"
                                 z3="-1.430735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.598353"
                                 y3="1.703636"
                                 z3="-0.95301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.244546"
                                 y3="1.110015"
                                 z3="0.629373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.749193"
                                 y3="0.707769"
                                 z3="-3.172744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.495259"
                                 y3="-0.01748"
                                 z3="-2.086038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.659289"
                                 y3="-1.876355"
                                 z3="-0.174583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.364136"
                                 y3="-1.112651"
                                 z3="-1.75519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.063112"
                                 y3="-2.009159"
                                 z3="-0.147335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.377285"
                                 y3="-2.825468"
                                 z3="-1.042732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.608761"
                                 y3="2.768482"
                                 z3="1.89397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.250707"
                                 y3="-0.990329"
                                 z3="2.840599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.502355"
                                 y3="2.964617"
                                 z3="-2.73287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.840465"
                                 y3="-2.809334"
                                 z3="-0.096824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.650693"
                                 y3="4.89166"
                                 z3="1.068446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.594209"
                                 y3="4.995347"
                                 z3="-1.263759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.638755"
                                 y3="-2.903632"
                                 z3="3.644539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.029559"
                                 y3="0.355346"
                                 z3="0.901148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.756449"
                                 y3="1.185092"
                                 z3="-0.657042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.157448"
                                 y3="0.097191"
                                 z3="-0.473885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.26434"
                                 y3="-2.34358"
                                 z3="2.023568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.615348"
                                 y3="-3.166777"
                                 z3="1.191662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.992056"
                                 y3="-3.909199"
                                 z3="1.189006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.471461"
                                 y3="-3.814171"
                                 z3="2.152298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 25 N 1 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">302.28509999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H25NOS/c1-3-21(4-2)13-14-22-20-17-10-6-5-9-16(17)15-23-19-12-8-7-11-18(19)20/h5-12,20H,3-4,13-15H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,12,13,19,18,20,23,16,14,15,17,7,9,11,8,5,6,10,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3/rA:48SONCC3C3CC3CC3CCCC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s3;s5;s2s7;s1s6;s1s8;s3;s3;s5;s6;s8;s10;s14;s16s18;s15;s12;s13;s17s20;s4;s7;s7;s9;s9;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 3.836601 0.000000 6.729197 3.137848 0.000000 3.505460 1.493422 4.406616 0.000000 3.458429 2.516158 5.420571 1.529917 0.000000 2.949466 2.433158 5.201399 1.528017 2.604134 0.000000 5.929187 2.456330 1.483688 3.806266 4.483961 4.848361 0.000000 2.823315 3.092005 6.002804 2.584156 1.425298 3.329907 4.857560 0.000000 5.093891 1.479439 2.531865 2.475345 3.040267 3.767434 1.533407 3.648037 0.000000 1.839516 3.280693 6.114577 2.645762 3.248125 1.426344 5.648895 3.407815 4.711205 0.000000 1.900117 2.971620 5.771355 2.975116 2.531707 3.317828 4.668745 1.505530 3.818838 2.972613 0.000000 8.083754 4.576334 1.488624 5.867415 6.789833 6.687308 2.471040 7.298759 3.787042 7.563817 7.034857 0.000000 6.259301 3.152745 1.493603 4.387905 5.642592 4.739232 2.481254 6.181389 3.246104 5.493196 5.697121 2.482604 0.000000 4.700150 3.633548 6.185389 2.536953 1.414801 3.598500 5.299540 2.449054 3.779418 4.382671 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2.528746 6.464186 7.211559 7.495787 3.165303 7.819562 4.225101 8.512555 7.813567 1.541327 3.819015 7.649393 7.708077 8.746799 9.558025 8.604370 9.112513 8.843712 0.000000 7.206664 4.192626 2.526273 5.121277 6.530624 5.249848 3.809884 7.274128 4.357532 6.115426 6.893259 3.173001 1.540573 7.349220 4.953276 8.615096 6.638385 8.683663 9.249128 5.589758 4.300609 0.000000 4.062218 5.057948 7.297667 4.384053 5.303998 2.862822 7.281884 5.773472 6.466050 2.467830 5.435548 8.703106 6.362107 6.140326 2.429669 6.924912 1.406352 7.233830 7.583060 1.413997 9.716023 6.416882 0.000000 4.560840 2.101270 4.362859 1.111559 2.131717 2.127822 3.989544 3.449537 2.624350 3.477364 4.050403 5.785721 4.479533 2.542965 2.475817 4.578992 4.574631 3.953268 4.787076 3.877018 6.201424 4.962878 4.742354 0.000000 5.479471 2.606336 2.172219 4.066179 4.670886 4.928239 1.118803 4.741372 2.168393 5.459868 4.233165 2.987415 2.659920 5.689968 5.727213 5.802635 6.607340 6.607788 6.654714 6.828262 3.937717 4.172851 7.218763 4.517137 0.000000 6.754421 3.371886 2.108294 4.592144 5.024740 5.785239 1.106001 5.342471 2.130623 6.603925 5.298346 2.502815 3.393814 5.657957 6.446070 6.204346 7.835231 6.488206 6.732071 7.698467 2.716205 4.623517 8.324386 4.691819 1.783634 0.000000 5.070716 2.122667 3.462205 2.798491 2.760689 4.217174 2.182588 3.121333 1.111434 5.015986 3.502180 4.535001 4.267908 3.388434 5.147279 3.957562 6.390424 4.185348 4.426976 6.492542 4.790650 5.452795 7.026500 3.078014 2.581797 2.364662 0.000000 5.806518 2.128649 2.672800 2.659008 3.309833 3.979069 2.171559 4.244306 1.110310 5.151630 4.667631 3.871640 3.509285 3.696171 4.420439 5.250952 6.362016 4.831563 5.506278 5.785466 4.034033 4.285908 6.636780 2.321298 3.084024 2.571026 1.809389 0.000000 2.400586 3.928666 6.478565 4.058893 3.459554 4.390725 5.277646 2.178799 4.603904 3.875817 1.101987 7.627482 6.445742 4.623411 5.809050 2.673406 5.030428 4.880803 4.081816 6.639454 8.404864 7.735259 6.304060 5.116623 4.692190 5.787784 4.138240 5.528820 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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H25NOS</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.696705"
                                 y3="0.740729"
                                 z3="-1.866526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.620476"
                                 y3="-0.178235"
                                 z3="-0.172028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.757964"
                                 y3="-0.201172"
                                 z3="-0.213603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.536411"
                                 y3="-0.085004"
                                 z3="0.767775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.481038"
                                 y3="-1.283659"
                                 z3="0.660278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.157592"
                                 y3="1.299264"
                                 z3="0.586742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.785592"
                                 y3="-1.202685"
                                 z3="-0.71639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.045769"
                                 y3="-1.688817"
                                 z3="-0.58407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.512477"
                                 y3="-1.319131"
                                 z3="0.130343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.043321"
                                 y3="1.71638"
                                 z3="-0.450541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.738541"
                                 y3="-0.899681"
                                 z3="-1.828857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.166416"
                                 y3="-0.569574"
                                 z3="-0.524323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.422091"
                                 y3="1.193915"
                                 z3="-0.628055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.790413"
                                 y3="-2.018092"
                                 z3="1.829276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.796891"
                                 y3="2.262447"
                                 z3="1.571131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.901476"
                                 y3="-2.815582"
                                 z3="-0.624428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.545759"
                                 y3="3.047536"
                                 z3="-0.454604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.651209"
                                 y3="-3.137885"
                                 z3="1.783904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.20707"
                                 y3="-3.540668"
                                 z3="0.549088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.289436"
                                 y3="3.580612"
                                 z3="1.565139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.713776"
                                 y3="-1.688974"
                                 z3="0.382886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.998247"
                                 y3="2.254292"
                                 z3="0.329549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.180714"
                                 y3="3.972608"
                                 z3="0.539786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.113586"
                                 y3="-0.106604"
                                 z3="1.795548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.492737"
                                 y3="-1.016198"
                                 z3="-1.779959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.271478"
                                 y3="-2.195948"
                                 z3="-0.692253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.983016"
                                 y3="-2.268514"
                                 z3="-0.101233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.783222"
                                 y3="-1.308375"
                                 z3="1.207084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.082575"
                                 y3="-1.407556"
                                 z3="-2.744324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.671141"
                                 y3="-0.644066"
                                 z3="-1.905155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.786123"
                                 y3="0.332995"
                                 z3="-0.376552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.287182"
                                 y3="-0.859926"
                                 z3="-1.599939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.322971"
                                 y3="1.276976"
                                 z3="-0.63413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.773158"
                                 y3="1.396489"
                                 z3="-1.672312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.352774"
                                 y3="-1.709106"
                                 z3="2.786966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.102789"
                                 y3="1.952879"
                                 z3="2.362261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.335169"
                                 y3="-3.121886"
                                 z3="-1.584072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.22545"
                                 y3="3.355712"
                                 z3="-1.257773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.880907"
                                 y3="-3.692115"
                                 z3="2.700471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.870625"
                                 y3="-4.41109"
                                 z3="0.499633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.985912"
                                 y3="4.288145"
                                 z3="2.343512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.644429"
                                 y3="-1.384194"
                                 z3="1.441681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.151873"
                                 y3="-2.633827"
                                 z3="0.264043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.772595"
                                 y3="-1.900258"
                                 z3="0.141522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.613956"
                                 y3="2.088484"
                                 z3="1.351422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.102877"
                                 y3="2.228727"
                                 z3="0.372447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.699527"
                                 y3="3.267258"
                                 z3="0.000509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.58425"
                                 y3="4.9906"
                                 z3="0.508696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 25 N 1 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">302.28509999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H25NOS/c1-3-21(4-2)13-14-22-20-17-10-6-5-9-16(17)15-23-19-12-8-7-11-18(19)20/h5-12,20H,3-4,13-15H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,12,13,19,18,20,23,16,14,15,17,7,9,11,8,5,6,10,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3/rA:48SONCC3C3CC3CC3CCCC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s3;s5;s2s7;s1s6;s1s8;s3;s3;s5;s6;s8;s10;s14;s16s18;s15;s12;s13;s17s20;s4;s7;s7;s9;s9;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2833049 0.1675598 0.1266832</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= 18528 NPrTT= 92363 LenC2= 16144 LenP2D= 49516.</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= 288 RedAO= T EigKep= 6.45D-04 NBF= 288</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</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= 280 281 282 282 282 MxSgAt= 48 MxSgA2= 48.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.41305662749</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.52250723352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.109450606030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.79312022971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.270612996188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.79642659058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003306360879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.82020307521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023776484629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.82168787020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001484794990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.82177530291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000087432706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.82179856782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023264912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.82182990523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031337412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.82182971406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000191174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.82183076649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001052436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.82183103388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000267388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.82183107179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.82183107323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.82183107348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.82183107349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.82183107352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</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">-1303.82183107</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.297966556848e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.173337638460e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.510651989271e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=878306590.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      271414 IEndB=      271414 NGot=   939524096 MDV=    73286147</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73286147 LenY=    73202762</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  41616 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    48.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523324 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=878049267.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 4.68D+02 8.47D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 144 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 8.01D+01 1.47D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 4.51D-01 4.98D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 1.20D-04 8.53D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">85 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 2.53D-08 1.31D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 3.11D-12 1.16D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 1.49D-15 2.83D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 671 with 147 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 242.24 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">225.978 -9.925 286.468 -21.530 8.095 214.287</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">350.866 -22.995 495.914 -75.203 23.538 455.570</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">PT5989.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Nov  5 13:56:06 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="88">-88.08509 -18.76337 -13.97598 -9.96225 -9.94115 -9.93640 -9.92603 -9.92274 -9.92051 -9.91844 -9.91632 -9.91230 -9.91181 -9.91147 -9.91091 -9.91051 -9.90774 -9.90698 -9.90623 -9.90269 -9.89829 -9.87805 -9.87016 -7.68621 -5.70960 -5.70441 -5.69544 -0.92886 -0.82321 -0.79449 -0.78096 -0.73179 -0.71766 -0.69371 -0.68143 -0.67681 -0.67445 -0.65549 -0.62989 -0.60226 -0.59483 -0.55478 -0.55328 -0.54604 -0.54250 -0.52233 -0.51233 -0.49576 -0.45891 -0.45353 -0.44796 -0.42927 -0.42163 -0.41843 -0.41267 -0.40479 -0.40066 -0.39223 -0.38454 -0.37915 -0.37696 -0.37594 -0.36680 -0.36405 -0.35520 -0.33965 -0.33740 -0.33208 -0.32792 -0.32619 -0.31859 -0.31426 -0.31152 -0.30521 -0.30490 -0.30018 -0.29725 -0.28485 -0.28378 -0.27829 -0.26079 -0.25186 -0.23350 -0.22602 -0.21908 -0.20744 -0.17970 -0.15124</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="200">-0.05944 -0.04709 -0.03543 -0.03415 0.01712 0.02855 0.05915 0.07894 0.08766 0.09356 0.09457 0.09743 0.10371 0.11117 0.11377 0.11796 0.12052 0.12526 0.12819 0.12946 0.13098 0.13336 0.13627 0.14028 0.14851 0.15048 0.15834 0.16033 0.16314 0.17217 0.17699 0.17914 0.18194 0.18749 0.18947 0.19281 0.19525 0.19776 0.20484 0.21166 0.21578 0.22331 0.22653 0.22980 0.23316 0.23629 0.24487 0.24764 0.25977 0.26744 0.27243 0.27487 0.27726 0.28408 0.28802 0.29257 0.29689 0.30542 0.31176 0.31545 0.31752 0.32415 0.32766 0.33324 0.34085 0.34468 0.34972 0.35279 0.35803 0.36172 0.36622 0.37158 0.37219 0.37793 0.38163 0.38633 0.39008 0.39737 0.40063 0.40520 0.40918 0.41198 0.41863 0.42449 0.42811 0.43549 0.44068 0.45214 0.46118 0.46357 0.46773 0.47094 0.48001 0.48568 0.49312 0.49863 0.51022 0.51571 0.52833 0.53423 0.54905 0.55707 0.56643 0.58262 0.59638 0.60125 0.61688 0.62103 0.62854 0.64059 0.65511 0.67195 0.67496 0.68807 0.70205 0.72434 0.72966 0.75031 0.77867 0.77946 0.79336 0.83933 0.85969 0.86286 0.88541 0.89413 0.89909 0.90396 0.91377 0.91932 0.93128 0.93265 0.94287 0.95201 0.97514 0.98925 0.98984 1.00634 1.01609 1.03630 1.03864 1.04832 1.06230 1.07104 1.07758 1.08365 1.10094 1.10202 1.11290 1.12030 1.12927 1.14446 1.15980 1.16447 1.17334 1.17941 1.19641 1.20800 1.21955 1.24691 1.25814 1.28232 1.29679 1.31874 1.33048 1.36102 1.39294 1.40992 1.43213 1.48552 1.50109 1.54280 1.81886 5.14548 5.16967 5.29848 7.54724 22.29376 22.38776 22.50281 22.53477 22.54567 22.55921 22.56872 22.57764 22.57918 22.62798 22.63898 22.65140 22.66326 22.66725 22.67608 22.69053 22.69262 22.70940 22.78408 22.79535 31.55083 41.56117 191.81391</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="48">S O N 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 H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">0.156353 -0.290761 -0.110360 -0.331697 0.387830 0.611986 -0.371269 0.406669 -0.228910 -0.370278 -0.906343 -0.321925 -0.341755 -0.426293 -0.416750 -0.403544 -0.257677 -0.238277 -0.237272 -0.257133 -0.673612 -0.678998 -0.239657 0.199849 0.201367 0.195743 0.194878 0.201106 0.262520 0.327902 0.205161 0.184844 0.269071 0.176472 0.232042 0.223740 0.235267 0.241761 0.229806 0.229625 0.230497 0.227311 0.203453 0.205956 0.221004 0.201137 0.208085 0.231078</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">S O N 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="23">0.156353 -0.290761 -0.110360 -0.131849 0.387830 0.611986 0.025841 0.406669 0.167074 -0.370278 -0.315921 0.068079 0.103788 -0.194251 -0.193010 -0.168277 -0.015916 -0.008471 -0.007647 -0.026637 -0.036892 -0.048773 -0.008578</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.92419358e-01 -7.12834529e-01 3.00017969e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.25977728e+02 -9.92510484e+00 2.86468136e+02 -2.15303950e+01 8.09516166e+00 2.14287035e+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">-12.5146 -8.3369 -5.7501 -0.0013 0.0008 0.0009 8.9178 10.9961 29.7478</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="138">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="138">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="138">6.1866 10.6975 29.6961 32.6936 54.8857 67.8702 82.9284 87.1641 102.5805 131.5612 141.4214 169.1065 191.2107 208.3692 216.4425 241.6105 258.3898 281.7599 292.7010 295.9641 306.1720 311.8185 334.9655 378.8215 400.8307 423.8848 430.5755 449.9760 460.7735 468.6739 510.6852 520.2995 568.0571 580.1433 624.1612 646.0031 650.9246 667.4468 705.2204 726.5802 751.1299 757.9250 767.3915 772.2430 792.3903 800.3802 826.4784 846.0454 862.5970 877.0416 883.3116 907.6408 912.7537 921.3727 941.5033 949.1224 954.7219 980.7248 990.0855 1011.5516 1023.5926 1030.7396 1040.8453 1056.0990 1064.1316 1074.9132 1083.3048 1094.6048 1101.3913 1117.0206 1126.5858 1166.2231 1168.6480 1170.7803 1176.0903 1181.0151 1201.7129 1211.5053 1219.9962 1228.3330 1251.3376 1262.2690 1277.3723 1281.5118 1292.3488 1294.1473 1310.5287 1342.9391 1360.0453 1369.8486 1373.8116 1377.9844 1380.7187 1384.8996 1389.2477 1394.0759 1420.0915 1435.3683 1441.0416 1447.9800 1461.4365 1462.2005 1467.5053 1470.0925 1474.0569 1479.0315 1485.4453 1486.6473 1490.0746 1571.6128 1592.4759 1599.7269 1610.6950 2845.7700 2855.2981 2876.2641 2939.0094 2946.5012 2979.0088 2979.5639 3004.0732 3033.9238 3035.9199 3036.8011 3058.3271 3070.9102 3078.7350 3087.6612 3089.5469 3114.5829 3115.1642 3117.7597 3122.3013 3124.9153 3140.5596 3143.2395 3162.3728 3164.6967</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="138">3.8341 3.5502 4.7596 4.7189 4.3655 2.8708 2.1841 4.4139 2.3729 4.3167 3.9477 1.4999 2.0760 1.5952 3.1180 6.0845 4.5114 2.3859 2.0465 2.9414 3.5771 2.5765 3.9402 4.2395 3.7712 3.2833 3.6086 3.5883 2.5778 3.6500 2.6285 4.2583 4.1234 4.3978 5.5965 6.1981 5.4117 6.0839 2.8863 3.8941 1.6485 1.7730 3.5956 1.8121 1.1548 1.1479 2.7422 3.2955 1.5177 2.3663 1.6680 2.1689 2.6249 2.1733 2.3359 1.5421 1.6965 1.3300 1.3325 2.1638 2.7647 6.0665 2.3982 2.3679 1.9926 2.0239 2.1696 2.3787 1.9421 2.0105 1.7826 1.6626 1.3428 1.5744 1.0655 1.3099 1.7914 2.4150 1.4485 1.5874 1.6092 1.2213 1.1541 1.4282 1.1958 1.2476 1.2443 1.9152 1.3092 1.4872 1.7777 2.4853 1.2376 1.2433 1.3012 3.3477 2.0516 1.1502 2.1715 1.0842 1.0784 1.0654 2.2599 1.0533 1.0493 1.0469 2.5943 1.0734 1.0772 6.5565 6.5902 6.0865 6.4300 1.0723 1.0718 1.0704 1.0572 1.0826 1.0356 1.0357 1.1057 1.0862 1.0859 1.0602 1.0933 1.0978 1.0945 1.0992 1.1001 1.0877 1.1066 1.0872 1.0887 1.0882 1.0928 1.0932 1.1005 1.1008</array>
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               <property>
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            </propertyList>
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                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">302.28509999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H25NOS/c1-3-21(4-2)13-14-22-20-17-10-6-5-9-16(17)15-23-19-12-8-7-11-18(19)20/h5-12,20H,3-4,13-15H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,12,13,19,18,20,23,16,14,15,17,7,9,11,8,5,6,10,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3/rA:48SONCC3C3CC3CC3CCCC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s3;s5;s2s7;s1s6;s1s8;s3;s3;s5;s6;s8;s10;s14;s16s18;s15;s12;s13;s17s20;s4;s7;s7;s9;s9;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
