<?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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000211946</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-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="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="1.51504"
                        y3="1.77594"
                        z3="1.91531"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-2.26251"
                        y3="-3.76043"
                        z3="2.50146"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.34315"
                        y3="1.5470"
                        z3="-1.2517"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.62378"
                        y3="0.77188"
                        z3="-0.72631"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.68952"
                        y3="0.30314"
                        z3="-1.84168"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.74753"
                        y3="-0.26035"
                        z3="-0.52331"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.84929"
                        y3="0.9580"
                        z3="0.55496"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.27544"
                        y3="2.08696"
                        z3="-1.10303"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.62802"
                        y3="1.33388"
                        z3="-2.27079"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.46139"
                        y3="0.58935"
                        z3="-1.21586"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.24492"
                        y3="-1.6571"
                        z3="-0.25947"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.74838"
                        y3="1.37618"
                        z3="-1.16191"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.25886"
                        y3="-0.29786"
                        z3="-0.01063"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.9287"
                        y3="2.46961"
                        z3="-0.29595"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.96561"
                        y3="-2.05878"
                        z3="1.05433"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.11041"
                        y3="-2.56321"
                        z3="-1.32086"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.29626"
                        y3="0.14278"
                        z3="1.31289"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.80514"
                        y3="2.93917"
                        z3="0.56038"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.80934"
                        y3="0.9576"
                        z3="-1.98045"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.0497"
                        y3="-1.67205"
                        z3="-0.26007"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.16984"
                        y3="3.1244"
                        z3="-0.25221"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.53773"
                        y3="-3.37429"
                        z3="1.25879"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.68553"
                        y3="-3.87628"
                        z3="-1.07795"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.12929"
                        y3="-0.76726"
                        z3="2.37611"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.03954"
                        y3="1.61554"
                        z3="-1.93401"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.22037"
                        y3="2.69843"
                        z3="-1.06669"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.87837"
                        y3="-2.5724"
                        z3="0.78558"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.38678"
                        y3="-4.29868"
                        z3="0.21835"/>
                  <atom elementType="C"
                        id="a29"
                        x3="0.92048"
                        y3="-2.11664"
                        z3="2.11286"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.16488"
                        y3="-0.62396"
                        z3="-1.48869"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.29762"
                        y3="0.00779"
                        z3="-2.72662"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.41353"
                        y3="-0.25464"
                        z3="-1.42067"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.39373"
                        y3="0.07694"
                        z3="0.32583"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.98146"
                        y3="1.64697"
                        z3="0.40462"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.47085"
                        y3="1.36232"
                        z3="1.36855"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.39631"
                        y3="0.0066"
                        z3="0.90409"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.8069"
                        y3="2.0239"
                        z3="-2.0691"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.0054"
                        y3="2.41532"
                        z3="-0.33918"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.52526"
                        y3="2.89945"
                        z3="-1.18835"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.15138"
                        y3="1.00171"
                        z3="-3.21614"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.04391"
                        y3="2.34997"
                        z3="-2.42743"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.42662"
                        y3="-0.0114"
                        z3="-2.15808"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.09474"
                        y3="-1.38289"
                        z3="1.90001"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.3581"
                        y3="-2.26934"
                        z3="-2.33981"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.02452"
                        y3="3.91072"
                        z3="1.05926"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.88313"
                        y3="3.10508"
                        z3="-0.03802"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.68436"
                        y3="0.1094"
                        z3="-2.65306"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.05073"
                        y3="-2.04141"
                        z3="-1.28576"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.31966"
                        y3="3.96602"
                        z3="0.42475"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.59437"
                        y3="-4.57954"
                        z3="-1.91082"/>
                  <atom elementType="H"
                        id="a51"
                        x3="1.18367"
                        y3="-0.42484"
                        z3="3.41469"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.86042"
                        y3="1.28365"
                        z3="-2.57048"/>
                  <atom elementType="H"
                        id="a53"
                        x3="6.18373"
                        y3="3.2097"
                        z3="-1.02555"/>
                  <atom elementType="H"
                        id="a54"
                        x3="0.73278"
                        y3="-3.63312"
                        z3="0.58136"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-2.06104"
                        y3="-5.32374"
                        z3="0.41489"/>
                  <atom elementType="H"
                        id="a56"
                        x3="0.80429"
                        y3="-2.82432"
                        z3="2.93628"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a9 a40" order="S"/>
                  <bond atomRefs2="a9 a41" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a42" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
               </bondArray>
               <formula concise="C25H27FNOS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">381.3370031999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C25H27FNOS/c1-27(2,17-19-8-7-10-21(26)16-19)14-15-28-25-22-11-4-3-9-20(22)18-29-24-13-6-5-12-23(24)25/h3-13,16,25H,14-15,17-18H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,26,25,27,29,23,16,21,28,19,20,24,5,9,15,6,18,11,14,22,12,13,17,10,2,4,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,19.3,20.3,21.3,22.3,23.3,24.3,27.4/rA:56SFON4CCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s3s5;s3;s6;s10;s10;s12;s11;s11;s1s13;s1s14;s12;s13;s14;s2s15;s16;s17;s19;s21s25;s20;s22s23;s24s27;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s15;s16;s18;s18;s19;s20;s21;s23;s24;s25;s26;s27;s28;s29;/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-16407.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=000211946.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000211946</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">32 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">31.9720718 18.9984033 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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">0 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 27 27 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">17 18 22 9 10 5 6 7 8 9 30 31 11 32 33 34 35 36 37 38 39 40 41 12 13 42 15 16 14 19 17 20 18 21 22 43 23 44 24 45 46 25 47 27 48 26 49 28 28 50 29 51 26 52 53 29 54 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.7544 1.8092 1.3301 1.4238 1.4727 1.5286 1.5393 1.5087 1.5153 1.5406 1.1222 1.1136 1.5077 1.1175 1.1191 1.1182 1.1008 1.1101 1.1044 1.1064 1.1091 1.1096 1.109 1.5094 1.5102 1.118 1.4019 1.402 1.4064 1.4039 1.3954 1.4122 1.4887 1.404 1.3984 1.0903 1.4013 1.089 1.4094 1.114 1.1116 1.3959 1.0897 1.3905 1.0902 1.3959 1.0904 1.3999 1.3957 1.0939 1.3906 1.0949 1.3991 1.0905 1.0914 1.404 1.09 1.0934 1.0919</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="104">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">17 9 5 5 5 6 6 7 4 4 4 9 9 30 4 4 4 11 11 32 4 4 4 34 34 35 4 4 4 37 37 38 3 3 3 5 5 40 3 3 3 12 12 13 6 6 15 10 10 14 10 10 17 12 12 18 11 11 22 11 11 23 1 1 13 1 1 1 14 14 45 12 12 25 13 13 27 14 14 26 2 2 15 16 16 28 17 17 29 19 19 26 21 21 25 20 20 29 22 22 23 24 24 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">18 10 6 7 8 7 8 8 9 30 31 30 31 31 11 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 5 40 41 40 41 41 12 13 42 13 42 42 15 16 16 14 19 19 17 20 20 18 21 21 22 43 43 23 44 44 13 24 24 14 45 46 45 46 46 25 47 47 27 48 48 26 49 49 15 28 28 28 50 50 29 51 51 26 52 52 25 53 53 29 54 54 23 55 55 27 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">111.1835 115.9772 109.6808 110.1055 110.3397 110.2115 107.5066 108.9565 114.7841 108.0327 109.1118 108.556 109.4117 106.6269 113.6374 109.0109 108.6326 110.116 109.8116 105.285 111.1145 112.5275 111.7682 108.1365 104.6937 108.2265 112.0164 111.6954 111.3466 107.66 107.4587 106.3761 111.7636 111.1995 102.6943 109.4511 113.2007 108.3619 108.018 107.4339 107.7765 113.0825 109.6788 110.655 119.7254 119.8834 120.3418 122.4528 117.9112 119.5983 124.5983 116.7791 118.6048 120.1746 119.6783 120.1444 117.8735 121.7142 120.3994 120.2287 120.8045 118.9471 128.5329 110.9037 120.5584 110.4276 104.8884 111.4764 112.5859 111.3107 105.9174 120.4051 120.3506 119.2421 121.0308 119.718 119.2272 120.3189 120.0511 119.6288 118.2311 118.7096 123.0593 120.6288 119.7169 119.6526 120.1013 120.5132 119.3727 119.9561 120.0374 120.0062 120.0417 119.9569 120.0014 119.8048 120.378 119.8043 117.8624 121.1695 120.9608 119.8988 120.1393 119.9555</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="152">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="152">18 18 17 17 17 10 10 10 9 9 9 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 30 30 30 31 31 31 4 4 32 32 33 33 3 3 13 13 42 42 3 3 12 12 42 42 6 6 16 16 6 6 15 15 10 10 19 19 10 10 14 14 10 10 20 20 10 10 17 17 12 12 12 21 21 21 12 12 18 18 11 11 43 43 11 11 44 44 1 1 13 13 12 12 47 47 13 13 48 48 14 14 49 49 2 2 15 15 16 16 50 50 17 17 51 51 19 19 52 52 20 20 54 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="152">1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="152">17 17 18 18 18 9 9 9 10 10 10 5 5 5 5 5 5 5 5 5 6 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 17 17 17 17 20 20 20 20 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 28 28 28 28 28 29 29 29 29 26 26 26 26 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="152">13 24 14 45 46 5 40 41 12 13 42 9 30 31 9 30 31 9 30 31 11 32 33 11 32 33 11 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 3 40 41 3 40 41 3 40 41 15 16 15 16 15 16 14 19 14 19 14 19 17 20 17 20 17 20 22 43 22 43 23 44 23 44 18 21 18 21 25 47 25 47 1 24 1 24 27 48 27 48 1 45 46 1 45 46 26 49 26 49 2 28 2 28 28 50 28 50 29 51 29 51 26 52 26 52 29 54 29 54 25 53 25 53 23 55 23 55 22 55 22 55 27 56 27 56 21 53 21 53 24 56 24 56</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="152">-3.3998 177.4189 -53.2232 -174.7634 71.0599 84.4277 -38.2174 -153.9212 130.0189 -107.6868 11.5844 172.3379 -66.401 49.1477 -66.2185 55.0426 170.5914 54.0884 175.3495 -69.1017 54.9661 -68.2551 177.5137 -66.4139 170.365 56.1338 174.9593 51.7382 -62.4931 54.6103 176.0378 -61.9403 175.737 -62.8356 59.1863 -66.5275 54.8999 176.9218 55.532 176.3996 -64.8316 -64.0419 56.8256 175.5945 176.5267 -62.6058 56.1631 68.6698 -167.6931 -46.7058 -52.3047 71.3324 -167.6802 -168.3008 -44.6637 76.3236 87.9446 -94.6028 -149.4409 28.0117 -33.9508 143.5019 45.8237 -136.4196 -72.9332 104.8235 163.0361 -19.2072 -64.9897 116.573 54.105 -124.3323 177.5994 -0.8379 178.2228 -0.4723 0.782 -177.9131 -177.9184 0.4473 -0.4817 177.884 -3.3434 177.261 178.9364 -0.4592 -177.5199 1.933 0.3031 179.756 2.5167 -178.3715 -179.0724 0.0394 178.7939 0.5905 0.259 -177.9443 73.1568 -169.9788 -51.2213 -107.4504 9.414 128.1715 0.2572 -179.3402 -179.1386 1.264 179.576 -0.4195 -1.711 178.2935 -0.2172 179.3085 -178.6131 0.9126 179.035 -2.2769 -0.2213 178.4668 0.0592 179.8325 -179.3997 0.3737 -0.374 -179.0654 177.838 -0.8534 0.1056 -179.8015 179.7048 -0.2023 179.7504 0.7241 -0.254 -179.2804 0.5728 179.6013 -178.9533 0.0752 0.1072 179.1869 -178.5959 0.4838 -0.2645 179.6426 179.962 -0.1309 0.1875 -178.8939 178.8864 -0.1949</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="152">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">325</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">336</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">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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= 27028 NPrTT= 136149 LenC2= 23519 LenP2D= 72131.</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= 352 RedAO= T EigKep= 5.42D-04 NBF= 352</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352</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 13 out of a maximum of 325</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=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="315">3.47446 3.61632 2.64664 2.75511 2.87118 2.91939 2.98328 2.89002 2.88115 2.91745 2.08060 2.08994 2.85819 2.08536 2.08570 2.07489 2.08182 2.07483 2.08101 2.08091 2.07671 2.09998 2.08693 2.87447 2.88639 2.09527 2.68163 2.68475 2.69352 2.67427 2.69642 2.69193 2.84076 2.67412 2.65337 2.06882 2.66974 2.07199 2.68870 2.08235 2.07552 2.66906 2.07297 2.66125 2.07538 2.66922 2.07125 2.65613 2.66909 2.06744 2.66062 2.07118 2.66818 2.06864 2.06879 2.67354 2.06849 2.06665 2.06880 1.88338 2.01011 1.90653 1.93176 1.93935 1.91732 1.86646 1.90130 2.03150 1.85691 1.84802 1.93151 1.89371 1.89707 2.01741 1.83291 1.82035 1.93534 1.95110 1.89808 1.90002 1.89422 1.90480 1.93948 1.89308 1.93176 1.91155 1.89725 1.91235 1.91461 1.92268 1.90518 2.02271 1.93210 1.84567 1.84485 1.94894 1.86500 1.91425 1.95105 1.85111 1.99554 1.87257 1.87139 2.10701 2.09373 2.08124 2.14028 2.05896 2.08202 2.18710 2.03668 2.05862 2.09993 2.08137 2.10142 2.07051 2.13453 2.07793 2.10541 2.09453 2.08293 2.24430 1.95247 2.08600 1.99123 1.77221 1.87352 1.95198 1.94822 1.91758 2.11311 2.08764 2.08240 2.13678 2.06737 2.07871 2.11338 2.08058 2.08922 2.06104 2.07342 2.14868 2.10262 2.09447 2.08604 2.11830 2.07824 2.08653 2.08815 2.09514 2.09989 2.08829 2.09518 2.09971 2.07756 2.10055 2.10488 2.05742 2.09712 2.12848 2.08898 2.08766 2.10635 -0.16576 3.00744 -0.82884 -2.93158 1.33943 1.50284 -0.59739 -2.61119 2.47820 -1.57274 0.46134 2.94066 -1.18129 0.83519 -1.22930 0.93194 2.94841 0.88557 3.04681 -1.21990 0.89355 -1.24502 3.04287 -1.22843 2.91619 0.92089 2.99392 0.85535 -1.13995 1.00935 3.12254 -1.05397 3.11617 -1.05382 1.05285 -1.12788 0.98531 3.09198 0.86994 2.96160 -1.24089 -1.20932 0.88235 2.96304 3.00258 -1.18894 0.89176 1.16291 -2.97352 -0.95179 -0.95939 1.18737 -3.07409 -3.03935 -0.89260 1.12912 1.47113 -1.72354 -2.72888 0.35964 -0.60758 2.48094 0.95906 -2.24966 -1.24821 1.82625 2.96224 -0.24647 -1.20953 1.97597 0.97850 -2.11917 3.05190 -0.04578 3.12300 0.00387 0.03411 -3.08503 -3.10777 0.00664 -0.01847 3.09594 -0.11199 3.06243 3.09758 -0.01118 -3.06854 0.06362 0.00823 3.14040 0.07316 -3.10215 -3.11285 -0.00497 3.11557 0.00156 0.01454 -3.09947 1.27373 -3.01041 -0.85393 -1.90107 0.09797 2.25445 0.00606 -3.13931 -3.10267 0.03514 3.12456 -0.02777 -0.03875 3.09211 -0.00516 3.12526 -3.11975 0.01067 3.10391 -0.05359 -0.00929 3.11639 0.00008 -3.14137 -3.13211 0.00962 -0.00965 -3.13000 3.10419 -0.01616 0.00227 3.13905 -3.13553 0.00125 3.13518 0.01254 0.00440 -3.11824 0.01228 3.13455 -3.11820 0.00408 0.01441 3.13466 -3.11120 0.00906 -0.00536 3.14106 3.13610 -0.00067 -0.00497 -3.12499 3.11533 -0.00469</array>
                     </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">0.000031 0.000007 0.002040 0.000408</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">-4.724004e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 27 27 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">17 18 22 9 10 5 6 7 8 9 30 31 11 32 33 34 35 36 37 38 39 40 41 12 13 42 15 16 14 19 17 20 18 21 22 43 23 44 24 45 46 25 47 27 48 26 49 28 28 50 29 51 26 52 53 29 54 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.8386 1.9136 1.4005 1.4579 1.5194 1.5449 1.5787 1.5293 1.5246 1.5438 1.101 1.106 1.5125 1.1035 1.1037 1.098 1.1017 1.098 1.1012 1.1012 1.099 1.1113 1.1044 1.5211 1.5274 1.1088 1.419 1.4207 1.4254 1.4152 1.4269 1.4245 1.5033 1.4151 1.4041 1.0948 1.4128 1.0964 1.4228 1.1019 1.0983 1.4124 1.097 1.4083 1.0982 1.4125 1.0961 1.4056 1.4124 1.094 1.4079 1.096 1.4119 1.0947 1.0948 1.4148 1.0946 1.0936 1.0948</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="104">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">17 9 5 5 5 6 6 7 4 4 4 9 9 30 4 4 4 11 11 32 4 4 4 34 34 35 4 4 4 37 37 38 3 3 3 5 5 40 3 3 3 12 12 13 6 6 15 10 10 14 10 10 17 12 12 18 11 11 22 11 11 23 1 1 13 1 1 1 14 14 45 12 12 25 13 13 27 14 14 26 2 2 15 16 16 28 17 17 29 19 19 26 21 21 25 20 20 29 22 22 23 24 24 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">18 10 6 7 8 7 8 8 9 30 31 30 31 31 11 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 5 40 41 40 41 41 12 13 42 13 42 42 15 16 16 14 19 19 17 20 20 18 21 21 22 43 43 23 44 44 13 24 24 14 45 46 45 46 46 25 47 47 27 48 48 26 49 49 15 28 28 28 50 50 29 51 51 26 52 52 25 53 53 29 54 54 23 55 55 27 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">107.9101 115.1673 109.2338 110.6865 111.1158 109.8496 106.9431 108.936 116.397 106.3936 105.8891 110.6597 108.5026 108.6948 115.5872 105.0168 104.3021 110.8844 111.793 108.7518 108.8624 108.5303 109.1365 111.127 108.4642 110.6823 109.5237 108.7073 109.5706 109.6993 110.1597 109.1566 115.8918 110.7037 105.7488 105.7013 111.6642 106.8585 109.6725 111.7823 106.051 114.3456 107.296 107.2267 120.7268 119.9584 119.2464 122.6305 117.9691 119.2907 125.313 116.6928 117.9485 120.315 119.2546 120.4035 118.6315 122.2994 119.0568 120.6309 120.0074 119.3437 128.5895 111.8673 119.5194 114.0872 101.5423 107.3455 111.8408 111.6239 109.8696 121.0714 119.6132 119.3132 122.4292 118.4512 119.1011 121.0866 119.2088 119.7042 118.0892 118.7974 123.1107 120.471 120.004 119.5219 121.3705 119.0739 119.5494 119.6431 120.0427 120.3142 119.6505 120.0447 120.3042 119.0353 120.3526 120.6007 117.8818 120.1557 121.9533 119.6891 119.6139 120.6856</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="151">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="151">18 18 17 17 17 10 10 10 9 9 9 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 30 30 30 31 31 31 4 4 32 32 33 33 3 3 13 13 42 42 3 3 12 12 42 42 6 6 16 16 6 6 15 15 10 10 19 19 10 10 14 14 10 10 20 20 10 10 17 17 12 12 12 21 21 21 12 12 18 18 11 11 43 43 11 11 44 44 1 1 13 13 12 12 47 47 13 13 48 48 14 14 49 49 2 2 15 15 16 16 50 50 17 17 51 51 19 19 52 52 20 20 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="151">1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="151">17 17 18 18 18 9 9 9 10 10 10 5 5 5 5 5 5 5 5 5 6 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 17 17 17 17 20 20 20 20 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 28 28 28 28 28 29 29 29 29 26 26 26 26 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="151">13 24 14 45 46 5 40 41 12 13 42 9 30 31 9 30 31 9 30 31 11 32 33 11 32 33 11 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 3 40 41 3 40 41 3 40 41 15 16 15 16 15 16 14 19 14 19 14 19 17 20 17 20 17 20 22 43 22 43 23 44 23 44 18 21 18 21 25 47 25 47 1 24 1 24 27 48 27 48 1 45 46 1 45 46 26 49 26 49 2 28 2 28 28 50 28 50 29 51 29 51 26 52 26 52 29 54 29 54 25 53 25 53 23 55 23 55 22 55 22 55 27 56 27 56 21 53 21 53 24 56 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="151">-9.4679 172.341 -47.5147 -167.9937 76.7158 86.1174 -34.2166 -149.6019 141.9874 -90.1101 26.4307 168.4784 -67.7009 47.8382 -70.4471 53.3737 168.9128 50.7289 174.5496 -69.9113 51.2186 -71.307 174.3706 -70.3637 167.1107 52.7883 171.5603 49.0347 -65.2877 57.821 178.9009 -60.3958 178.5303 -60.3898 60.3135 -64.6356 56.4443 177.1476 49.8113 169.657 -71.1286 -69.3198 50.526 169.7404 172.0088 -68.1455 51.069 66.6168 -170.3814 -54.5445 -54.977 68.0248 -176.1382 -174.1476 -51.1457 64.6912 84.281 -98.7484 -156.3666 20.604 -34.8253 142.1452 54.9515 -128.8878 -71.5121 104.6486 169.7143 -14.1249 -69.3094 113.2065 56.0517 -121.4324 174.8645 -2.6197 178.9395 0.2264 1.9475 -176.7655 -178.065 0.3811 -1.0495 177.3966 -6.4099 175.4699 177.4781 -0.642 -175.8204 3.6414 0.4725 179.9343 4.1831 -177.7461 -178.3614 -0.2907 178.5152 0.0944 0.8392 -177.5817 72.9822 -172.4794 -48.9225 -108.9193 5.6191 129.1759 0.3473 -179.8705 -177.7712 2.0111 179.0254 -1.5911 -2.219 177.1645 -0.2995 179.0611 -178.7559 0.6048 177.846 -3.0657 -0.5292 178.559 0.0058 -179.9897 -179.4575 0.5469 -0.5553 -179.3401 177.8557 -0.9292 0.1314 179.8529 -179.6498 0.0717 179.6359 0.7181 0.2565 -178.6613 0.7009 179.5981 -178.6628 0.2344 0.8264 179.6008 -178.2577 0.5168 -0.309 179.9702 179.6865 -0.0343 -0.2857 -179.0468 178.4961</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="151">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.515037"
                                 y3="1.775938"
                                 z3="1.915311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-2.262512"
                                 y3="-3.760427"
                                 z3="2.501459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.34315"
                                 y3="1.547003"
                                 z3="-1.251699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.623782"
                                 y3="0.771884"
                                 z3="-0.726311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.689515"
                                 y3="0.303136"
                                 z3="-1.841676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.747527"
                                 y3="-0.260346"
                                 z3="-0.523309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.849291"
                                 y3="0.957999"
                                 z3="0.554964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.275439"
                                 y3="2.086964"
                                 z3="-1.103028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.628021"
                                 y3="1.333878"
                                 z3="-2.270786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.461387"
                                 y3="0.589352"
                                 z3="-1.215863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.244921"
                                 y3="-1.6571"
                                 z3="-0.25947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.748377"
                                 y3="1.376183"
                                 z3="-1.161908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.258855"
                                 y3="-0.297858"
                                 z3="-0.010629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.928699"
                                 y3="2.46961"
                                 z3="-0.295953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.965611"
                                 y3="-2.05878"
                                 z3="1.05433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.110408"
                                 y3="-2.563211"
                                 z3="-1.320859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.296258"
                                 y3="0.142782"
                                 z3="1.31289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.805138"
                                 y3="2.939165"
                                 z3="0.560376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.809335"
                                 y3="0.957604"
                                 z3="-1.980451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.049698"
                                 y3="-1.672048"
                                 z3="-0.260073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.169844"
                                 y3="3.124402"
                                 z3="-0.252209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.53773"
                                 y3="-3.374294"
                                 z3="1.258791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.685532"
                                 y3="-3.876275"
                                 z3="-1.077954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.129289"
                                 y3="-0.767259"
                                 z3="2.376107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.039544"
                                 y3="1.615544"
                                 z3="-1.93401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.220372"
                                 y3="2.698427"
                                 z3="-1.066695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.878365"
                                 y3="-2.572397"
                                 z3="0.785583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.386781"
                                 y3="-4.29868"
                                 z3="0.218346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="0.920484"
                                 y3="-2.116644"
                                 z3="2.112855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.16488"
                                 y3="-0.623959"
                                 z3="-1.488694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.297618"
                                 y3="0.007791"
                                 z3="-2.726617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.41353"
                                 y3="-0.254639"
                                 z3="-1.420672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.393726"
                                 y3="0.076942"
                                 z3="0.325825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.98146"
                                 y3="1.646965"
                                 z3="0.404623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.470854"
                                 y3="1.362322"
                                 z3="1.368545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.396307"
                                 y3="0.006598"
                                 z3="0.904086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.806901"
                                 y3="2.023903"
                                 z3="-2.069102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.005398"
                                 y3="2.415323"
                                 z3="-0.339182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.525258"
                                 y3="2.899449"
                                 z3="-1.188346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.15138"
                                 y3="1.001714"
                                 z3="-3.216137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.043915"
                                 y3="2.349974"
                                 z3="-2.427434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.426624"
                                 y3="-0.011395"
                                 z3="-2.158081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.09474"
                                 y3="-1.382888"
                                 z3="1.900013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.358099"
                                 y3="-2.269344"
                                 z3="-2.339809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.024521"
                                 y3="3.910721"
                                 z3="1.059264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.88313"
                                 y3="3.105079"
                                 z3="-0.038019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.684355"
                                 y3="0.1094"
                                 z3="-2.653056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.050733"
                                 y3="-2.041408"
                                 z3="-1.285762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.319663"
                                 y3="3.966018"
                                 z3="0.42475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.594365"
                                 y3="-4.579539"
                                 z3="-1.910822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.183666"
                                 y3="-0.424844"
                                 z3="3.414687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.860421"
                                 y3="1.283649"
                                 z3="-2.57048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="6.183727"
                                 y3="3.209699"
                                 z3="-1.02555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="0.732782"
                                 y3="-3.633124"
                                 z3="0.581364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-2.06104"
                                 y3="-5.323743"
                                 z3="0.414893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="0.804287"
                                 y3="-2.824316"
                                 z3="2.936283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a39" order="S"/>
                           <bond atomRefs2="a8 a38" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a9 a40" order="S"/>
                           <bond atomRefs2="a9 a41" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a42" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a28 a55" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                        </bondArray>
                        <formula concise="C25H27FNOS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">381.3370031999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H27FNOS/c1-27(2,17-19-8-7-10-21(26)16-19)14-15-28-25-22-11-4-3-9-20(22)18-29-24-13-6-5-12-23(24)25/h3-13,16,25H,14-15,17-18H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,26,25,27,29,23,16,21,28,19,20,24,5,9,15,6,18,11,14,22,12,13,17,10,2,4,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,19.3,20.3,21.3,22.3,23.3,24.3,27.4/rA:56SFON4CCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s3s5;s3;s6;s10;s10;s12;s11;s11;s1s13;s1s14;s12;s13;s14;s2s15;s16;s17;s19;s21s25;s20;s22s23;s24s27;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s15;s16;s18;s18;s19;s20;s21;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2792715 0.1120678 0.1007267</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="244">-0.17888 -0.15836 -0.14759 -0.13628 -0.12429 -0.11793 -0.09927 -0.08111 -0.07521 -0.06829 -0.06633 -0.05958 -0.04916 -0.04744 -0.04423 -0.03748 -0.02661 -0.02632 -0.01642 -0.01166 -0.01008 -0.00137 0.00206 0.00558 0.01304 0.01496 0.01806 0.01975 0.02369 0.02650 0.03467 0.03617 0.03844 0.03989 0.04265 0.04955 0.05443 0.05860 0.06206 0.06424 0.06581 0.06840 0.07421 0.08512 0.09650 0.09742 0.10207 0.10486 0.10937 0.11144 0.11829 0.12819 0.13289 0.13886 0.14399 0.14855 0.15052 0.15261 0.15830 0.16298 0.16579 0.16941 0.17458 0.17812 0.18217 0.18569 0.19058 0.19602 0.19891 0.20249 0.20611 0.21322 0.21892 0.21956 0.22841 0.23393 0.23693 0.23764 0.24267 0.24532 0.25527 0.26122 0.26396 0.26802 0.26976 0.27278 0.27560 0.27872 0.28460 0.29181 0.29360 0.29791 0.30011 0.30282 0.30523 0.30571 0.31424 0.31459 0.31972 0.32766 0.33218 0.34165 0.34546 0.34799 0.34946 0.35846 0.36795 0.37216 0.38040 0.38980 0.39083 0.40536 0.41307 0.41981 0.42104 0.42360 0.42955 0.44166 0.44425 0.45366 0.45981 0.47426 0.47783 0.49470 0.49659 0.51081 0.51240 0.52228 0.53153 0.54194 0.54699 0.55618 0.55831 0.56000 0.57049 0.57248 0.58417 0.59872 0.60062 0.61443 0.61943 0.62828 0.63958 0.65018 0.66258 0.68076 0.68753 0.70889 0.71721 0.72429 0.74168 0.76135 0.76562 0.77614 0.79354 0.79974 0.80830 0.80966 0.82448 0.83855 0.84058 0.85296 0.85523 0.86154 0.87020 0.88030 0.89523 0.89699 0.90086 0.91089 0.92112 0.92960 0.93552 0.94279 0.94842 0.95696 0.96971 0.97788 0.99566 1.00041 1.01381 1.01836 1.02887 1.04958 1.06078 1.06819 1.08373 1.09128 1.11394 1.11891 1.12940 1.13745 1.14997 1.16877 1.17662 1.18816 1.21198 1.21773 1.23466 1.24130 1.25197 1.27428 1.30076 1.32746 1.36573 1.38810 1.42007 1.45534 1.49473 1.68180 1.89065 5.07200 5.08774 5.23602 7.48035 22.19517 22.20918 22.30259 22.34414 22.39745 22.41358 22.42432 22.44328 22.46389 22.47752 22.48601 22.49356 22.49819 22.50869 22.53580 22.55549 22.56144 22.58045 22.59928 22.61315 22.62613 22.63075 22.66378 22.71283 22.73176 31.31215 41.44030 52.90612 191.75992</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-8.7268 1.4047 -6.0666</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">10.7207</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-125.4276 -141.7893 -157.0167</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.0984 6.3825 2.9882</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.9836 -0.3781 -15.6055 1.0984 6.3825 2.9882</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-76.2282 -25.2938 11.3639 -30.3679 96.0447 -56.7904 -33.8735 -5.2864 -0.0599 -1.8665</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6549.1584 -4476.0024 -2185.1120 -1503.4014 -15.1998 -1467.1080 557.0763 197.0199 439.1721 -1875.9817 -1510.0163 -1259.2476 148.0113 188.4997 -619.2200</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.393833"
                                 y3="1.679513"
                                 z3="2.030786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-2.356516"
                                 y3="-3.652309"
                                 z3="2.780072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.396229"
                                 y3="1.609687"
                                 z3="-1.460188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.643699"
                                 y3="0.788232"
                                 z3="-0.753163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.678727"
                                 y3="0.174704"
                                 z3="-1.791919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.824537"
                                 y3="-0.223126"
                                 z3="-0.479346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.908593"
                                 y3="1.09403"
                                 z3="0.552569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.272566"
                                 y3="2.073502"
                                 z3="-1.279616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.618017"
                                 y3="1.124689"
                                 z3="-2.388429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.599623"
                                 y3="0.69887"
                                 z3="-1.28431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.408124"
                                 y3="-1.63642"
                                 z3="-0.137553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.862109"
                                 y3="1.537494"
                                 z3="-1.15576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.391159"
                                 y3="-0.30315"
                                 z3="-0.150534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.005295"
                                 y3="2.56636"
                                 z3="-0.17977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.068387"
                                 y3="-1.990236"
                                 z3="1.194023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.416073"
                                 y3="-2.640968"
                                 z3="-1.142151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.338146"
                                 y3="0.021605"
                                 z3="1.23788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.839061"
                                 y3="2.962143"
                                 z3="0.682229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.958397"
                                 y3="1.219126"
                                 z3="-1.992105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.294057"
                                 y3="-1.675659"
                                 z3="-0.519338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.245195"
                                 y3="3.237614"
                                 z3="-0.059369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.709781"
                                 y3="-3.320211"
                                 z3="1.466141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.068975"
                                 y3="-3.974293"
                                 z3="-0.8296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.18591"
                                 y3="-1.019181"
                                 z3="2.195965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.191249"
                                 y3="1.896943"
                                 z3="-1.867531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.336399"
                                 y3="2.90916"
                                 z3="-0.893928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.132293"
                                 y3="-2.703127"
                                 z3="0.430055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.701904"
                                 y3="-4.328934"
                                 z3="0.487366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.074949"
                                 y3="-2.366602"
                                 z3="1.803025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.197645"
                                 y3="-0.6846"
                                 z3="-1.299613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.316881"
                                 y3="-0.199399"
                                 z3="-2.6141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.435841"
                                 y3="-0.204385"
                                 z3="-1.397891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.399328"
                                 y3="0.243941"
                                 z3="0.338979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.075724"
                                 y3="1.777023"
                                 z3="0.339481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.622762"
                                 y3="1.546866"
                                 z3="1.258648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.497708"
                                 y3="0.161454"
                                 z3="0.961221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.680908"
                                 y3="1.897605"
                                 z3="-2.287095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.08315"
                                 y3="2.375048"
                                 z3="-0.597999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.514106"
                                 y3="2.868107"
                                 z3="-1.311777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.148751"
                                 y3="0.563987"
                                 z3="-3.225264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.07944"
                                 y3="2.027277"
                                 z3="-2.826637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.684271"
                                 y3="0.117684"
                                 z3="-2.224764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.096519"
                                 y3="-1.268211"
                                 z3="2.016463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.717937"
                                 y3="-2.390223"
                                 z3="-2.165965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.062778"
                                 y3="3.853204"
                                 z3="1.290709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.93436"
                                 y3="3.135991"
                                 z3="0.084241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.854376"
                                 y3="0.427482"
                                 z3="-2.744306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.374383"
                                 y3="-1.938674"
                                 z3="-1.582591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.355125"
                                 y3="4.027192"
                                 z3="0.692837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.093398"
                                 y3="-4.742782"
                                 z3="-1.607904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.169999"
                                 y3="-0.763867"
                                 z3="3.26172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="6.028222"
                                 y3="1.637155"
                                 z3="-2.523502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="6.287291"
                                 y3="3.441136"
                                 z3="-0.787663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="1.072215"
                                 y3="-3.748001"
                                 z3="0.10948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-2.435094"
                                 y3="-5.354521"
                                 z3="0.757546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="0.965368"
                                 y3="-3.145042"
                                 z3="2.564944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a8 a38" order="S"/>
                           <bond atomRefs2="a8 a39" order="S"/>
                           <bond atomRefs2="a9 a40" order="S"/>
                           <bond atomRefs2="a9 a41" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a42" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a28 a55" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                        </bondArray>
                        <formula concise="C25H27FNOS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">381.3370031999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H27FNOS/c1-27(2,17-19-8-7-10-21(26)16-19)14-15-28-25-22-11-4-3-9-20(22)18-29-24-13-6-5-12-23(24)25/h3-13,16,25H,14-15,17-18H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,26,25,27,29,23,16,21,28,19,20,24,5,9,15,6,18,11,14,22,12,13,17,10,2,4,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,19.3,20.3,21.3,22.3,23.3,24.3,27.4/rA:56SFON4CCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s3s5;s3;s6;s10;s10;s12;s11;s11;s1s13;s1s14;s12;s13;s14;s2s15;s16;s17;s19;s21s25;s20;s22s23;s24s27;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s15;s16;s18;s18;s19;s20;s21;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2732940 0.1052626 0.0947265</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= 327 328 329 329 329 MxSgAt= 56 MxSgA2= 56.</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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= 27028 NPrTT= 136149 LenC2= 23317 LenP2D= 70928.</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= 352 RedAO= T EigKep= 5.89D-04 NBF= 352</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352</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= 327 327 327 327 328 MxSgAt= 56 MxSgA2= 56.</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">-1594.37020709607</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.47704936317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.106842267101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.77240707422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.295357711044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.78648309124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014076017021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.80920774867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022724657428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.81160777755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002400028885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.81170516454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097386986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.81172826571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023101175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.81191151052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000183244809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.81192850613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016995610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.81192286524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005640891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.81192981205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006946807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.81192994856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000136512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.81192995086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.81192995105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.81192995118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.81192995113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000046</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">-1594.81192995</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">1.588946449903e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.862977282945e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.601779829176e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      394598 IEndB=      394598 NGot=   402653184 MDV=   402399483</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402399483 LenY=   402275138</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-3.43336829e+00 5.52667235e-01 -2.38678907e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="56">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="56">16 9 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005940348 0.019424263 0.043587924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011653044 -0.016515772 0.052595927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001194518 0.011847935 -0.001685702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004889404 0.009850315 -0.001873557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010039029 -0.015314615 -0.014186823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022991530 -0.009333448 0.002961896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023865573 0.004990581 0.020055060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004841422 0.020747353 -0.003523736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010761968 0.008216456 -0.003630600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005575761 0.000911167 0.003889533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005163292 0.011283765 -0.002179380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000649215 -0.008607305 -0.009754108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003363015 -0.014049682 -0.020003520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001442511 0.010267360 -0.000303252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000854903 -0.002133443 0.001646155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001040066 -0.003556999 -0.007391316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000747804 -0.005463584 0.002111092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007641789 0.028187862 -0.017042258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001274885 -0.004012356 -0.002515948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000798699 0.000009971 -0.002600469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000417806 0.003237694 0.003253872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007120109 0.010791060 -0.034472768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000815128 -0.006507793 -0.012074562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000219908 -0.003906196 0.008227444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010263796 -0.003026443 -0.006523370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012336079 0.004892517 -0.000202433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002241274 -0.014571380 -0.000018797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001795778 -0.006470281 0.002030388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001825382 -0.009741580 0.007299291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007793148 0.010543441 -0.000915664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002096901 0.003968194 0.006401206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009642369 0.003453974 0.002744485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009840843 0.002882245 -0.005115533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012430327 -0.006088496 -0.003163149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007580129 -0.000439930 -0.004140187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006188544 0.003575492 -0.006705984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002251501 -0.005715522 0.000776397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002719383 -0.006970172 0.001205638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001642196 -0.006986486 0.002694665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003506234 -0.001306499 -0.000849953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002872948 -0.006074788 -0.007485156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002661750 0.000466550 0.006952481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000138374 -0.000182248 0.003339759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001732810 0.002098283 -0.004016895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002576624 -0.008485842 0.000146620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006719749 -0.003009105 0.005267677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001535810 -0.003754116 -0.002622987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000338529 -0.000597489 -0.005173714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000849823 0.002771569 0.002205078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000082959 -0.000448057 -0.000123781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000039784 0.002015482 -0.000389075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002263113 -0.000754529 -0.001889258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002169694 0.001234891 -0.000185031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000171422 -0.003187669 -0.000907568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000050418 0.000341742 0.002519408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000306977 -0.000798335 0.001754533</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.052595927</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009395873</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.84215324827</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.84217031048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017062212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.84216999330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000317184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.84217042258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000429279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.84217043073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.84217043333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.84217043339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.84217043329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000093</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">-1594.84217043</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.587610715727e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.721849368640e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.532227515455e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      394598 IEndB=      394598 NGot=   402653184 MDV=   402399483</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402399483 LenY=   402275138</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="352">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352</array>
                     <array dataType="xsd:string" dictRef="x:label" size="352">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.587610715727D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  <scalar dataType="xsd:string">PT17973.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-16T14:32:24.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                            size="352">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S</array>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        id="a5"
                        x3="-1.67872722"
                        y3="0.17470435"
                        z3="-1.79191857"/>
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                        id="a6"
                        x3="-3.8245372"
                        y3="-0.22312647"
                        z3="-0.47934625"/>
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                        id="a7"
                        x3="-1.90859348"
                        y3="1.09402963"
                        z3="0.55256879"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.27256636"
                        y3="2.07350156"
                        z3="-1.2796155"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.61801716"
                        y3="1.1246889"
                        z3="-2.38842872"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.59962325"
                        y3="0.69886989"
                        z3="-1.28431018"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.40812354"
                        y3="-1.63641997"
                        z3="-0.13755328"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.86210928"
                        y3="1.53749377"
                        z3="-1.15576041"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.39115913"
                        y3="-0.30314959"
                        z3="-0.15053404"/>
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                        id="a14"
                        x3="3.00529542"
                        y3="2.56635979"
                        z3="-0.1797696"/>
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                        id="a15"
                        x3="-3.06838722"
                        y3="-1.99023616"
                        z3="1.19402294"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.41607305"
                        y3="-2.64096848"
                        z3="-1.14215067"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.33814555"
                        y3="0.0216053"
                        z3="1.23787965"/>
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                        id="a18"
                        x3="1.83906089"
                        y3="2.96214336"
                        z3="0.6822289"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.9583974"
                        y3="1.21912581"
                        z3="-1.99210463"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.29405708"
                        y3="-1.67565898"
                        z3="-0.51933775"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.2451947"
                        y3="3.23761372"
                        z3="-0.05936908"/>
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                        id="a22"
                        x3="-2.70978075"
                        y3="-3.32021138"
                        z3="1.4661414"/>
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                        id="a23"
                        x3="-3.06897514"
                        y3="-3.97429298"
                        z3="-0.82960015"/>
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                        id="a24"
                        x3="1.18591017"
                        y3="-1.01918106"
                        z3="2.19596461"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.19124922"
                        y3="1.8969433"
                        z3="-1.867531"/>
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                        id="a26"
                        x3="5.33639888"
                        y3="2.90915958"
                        z3="-0.8939281"/>
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                        id="a27"
                        x3="1.13229294"
                        y3="-2.70312693"
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                        id="a28"
                        x3="-2.70190397"
                        y3="-4.32893373"
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                        id="a29"
                        x3="1.0749486"
                        y3="-2.36660202"
                        z3="1.80302491"/>
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                        x3="-1.19764526"
                        y3="-0.68460035"
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                        y3="-0.20438468"
                        z3="-1.39789134"/>
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                        x3="-4.39932836"
                        y3="0.24394099"
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                        id="a34"
                        x3="-1.07572409"
                        y3="1.77702278"
                        z3="0.3394805"/>
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                        x3="-2.62276243"
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                        x3="-2.51410635"
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                        x3="-0.14875104"
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                        z3="-3.22526426"/>
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                        x3="-1.07944043"
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                        y3="-1.93867427"
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                        id="a49"
                        x3="4.35512509"
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                        id="a50"
                        x3="-3.09339755"
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                        id="a51"
                        x3="1.16999948"
                        y3="-0.76386682"
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                        id="a52"
                        x3="6.02822195"
                        y3="1.63715495"
                        z3="-2.52350239"/>
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                        id="a53"
                        x3="6.28729117"
                        y3="3.44113624"
                        z3="-0.78766317"/>
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                        id="a54"
                        x3="1.07221473"
                        y3="-3.74800123"
                        z3="0.1094802"/>
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                        id="a55"
                        x3="-2.43509365"
                        y3="-5.35452124"
                        z3="0.75754633"/>
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                        id="a56"
                        x3="0.96536789"
                        y3="-3.14504157"
                        z3="2.56494414"/>
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               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a9 a40" order="S"/>
                  <bond atomRefs2="a9 a41" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a42" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">381.3370031999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C25H27FNOS/c1-27(2,17-19-8-7-10-21(26)16-19)14-15-28-25-22-11-4-3-9-20(22)18-29-24-13-6-5-12-23(24)25/h3-13,16,25H,14-15,17-18H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,26,25,27,29,23,16,21,28,19,20,24,5,9,15,6,18,11,14,22,12,13,17,10,2,4,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,19.3,20.3,21.3,22.3,23.3,24.3,27.4/rA:56SFON4CCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s3s5;s3;s6;s10;s10;s12;s11;s11;s1s13;s1s14;s12;s13;s14;s2s15;s16;s17;s19;s21s25;s20;s22s23;s24s27;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s15;s16;s18;s18;s19;s20;s21;s23;s24;s25;s26;s27;s28;s29;/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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000211946</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-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">162</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C25H27FNOS)]</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="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="1.39383"
                        y3="1.67951"
                        z3="2.03079"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-2.35652"
                        y3="-3.65231"
                        z3="2.78007"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.39623"
                        y3="1.60969"
                        z3="-1.46019"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.6437"
                        y3="0.78823"
                        z3="-0.75316"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.67873"
                        y3="0.1747"
                        z3="-1.79192"/>
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                        id="a6"
                        x3="-3.82454"
                        y3="-0.22313"
                        z3="-0.47935"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.90859"
                        y3="1.09403"
                        z3="0.55257"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.27257"
                        y3="2.0735"
                        z3="-1.27962"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.61802"
                        y3="1.12469"
                        z3="-2.38843"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.59962"
                        y3="0.69887"
                        z3="-1.28431"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.40812"
                        y3="-1.63642"
                        z3="-0.13755"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.86211"
                        y3="1.53749"
                        z3="-1.15576"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.39116"
                        y3="-0.30315"
                        z3="-0.15053"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.00529"
                        y3="2.56636"
                        z3="-0.17977"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.06839"
                        y3="-1.99024"
                        z3="1.19402"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.41607"
                        y3="-2.64097"
                        z3="-1.14215"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.33815"
                        y3="0.02161"
                        z3="1.23788"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.83906"
                        y3="2.96214"
                        z3="0.68223"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.9584"
                        y3="1.21913"
                        z3="-1.99211"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.29406"
                        y3="-1.67566"
                        z3="-0.51934"/>
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                        id="a21"
                        x3="4.24519"
                        y3="3.23761"
                        z3="-0.05937"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.70978"
                        y3="-3.32021"
                        z3="1.46614"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.06898"
                        y3="-3.97429"
                        z3="-0.8296"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.18591"
                        y3="-1.01918"
                        z3="2.19597"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.19125"
                        y3="1.89694"
                        z3="-1.86753"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.3364"
                        y3="2.90916"
                        z3="-0.89393"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.13229"
                        y3="-2.70313"
                        z3="0.43006"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.7019"
                        y3="-4.32893"
                        z3="0.48737"/>
                  <atom elementType="C"
                        id="a29"
                        x3="1.07495"
                        y3="-2.3666"
                        z3="1.80303"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.19765"
                        y3="-0.6846"
                        z3="-1.29961"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.31688"
                        y3="-0.1994"
                        z3="-2.6141"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.43584"
                        y3="-0.20439"
                        z3="-1.39789"/>
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                        id="a33"
                        x3="-4.39933"
                        y3="0.24394"
                        z3="0.33898"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.07572"
                        y3="1.77702"
                        z3="0.33948"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.62276"
                        y3="1.54687"
                        z3="1.25865"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.49771"
                        y3="0.16145"
                        z3="0.96122"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.68091"
                        y3="1.89761"
                        z3="-2.28709"/>
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                        id="a38"
                        x3="-4.08315"
                        y3="2.37505"
                        z3="-0.5980"/>
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                        id="a39"
                        x3="-2.51411"
                        y3="2.86811"
                        z3="-1.31178"/>
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                        id="a40"
                        x3="-0.14875"
                        y3="0.56399"
                        z3="-3.22526"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.07944"
                        y3="2.02728"
                        z3="-2.82664"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.68427"
                        y3="0.11768"
                        z3="-2.22476"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.09652"
                        y3="-1.26821"
                        z3="2.01646"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.71794"
                        y3="-2.39022"
                        z3="-2.16596"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.06278"
                        y3="3.8532"
                        z3="1.29071"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.93436"
                        y3="3.13599"
                        z3="0.08424"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.85438"
                        y3="0.42748"
                        z3="-2.74431"/>
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                        x3="1.37438"
                        y3="-1.93867"
                        z3="-1.58259"/>
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                        id="a49"
                        x3="4.35513"
                        y3="4.02719"
                        z3="0.69284"/>
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                        id="a50"
                        x3="-3.0934"
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                        z3="-1.6079"/>
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                        id="a51"
                        x3="1.1700"
                        y3="-0.76387"
                        z3="3.26172"/>
                  <atom elementType="H"
                        id="a52"
                        x3="6.02822"
                        y3="1.63716"
                        z3="-2.5235"/>
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                        id="a53"
                        x3="6.28729"
                        y3="3.44114"
                        z3="-0.78766"/>
                  <atom elementType="H"
                        id="a54"
                        x3="1.07221"
                        y3="-3.7480"
                        z3="0.10948"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-2.43509"
                        y3="-5.35452"
                        z3="0.75755"/>
                  <atom elementType="H"
                        id="a56"
                        x3="0.96537"
                        y3="-3.14504"
                        z3="2.56494"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a9 a40" order="S"/>
                  <bond atomRefs2="a9 a41" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a42" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
               </bondArray>
               <formula concise="C25H27FNOS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">381.3370031999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C25H27FNOS/c1-27(2,17-19-8-7-10-21(26)16-19)14-15-28-25-22-11-4-3-9-20(22)18-29-24-13-6-5-12-23(24)25/h3-13,16,25H,14-15,17-18H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,26,25,27,29,23,16,21,28,19,20,24,5,9,15,6,18,11,14,22,12,13,17,10,2,4,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,19.3,20.3,21.3,22.3,23.3,24.3,27.4/rA:56SFON4CCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s3s5;s3;s6;s10;s10;s12;s11;s11;s1s13;s1s14;s12;s13;s14;s2s15;s16;s17;s19;s21s25;s20;s22s23;s24s27;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s15;s16;s18;s18;s19;s20;s21;s23;s24;s25;s26;s27;s28;s29;/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-31574.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=000211946-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">000211946</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">32 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">31.9720718 18.9984033 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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">0 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000427 0.000093 0.072676 0.023105</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">-3.153504e-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">3007.1689354869</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">352</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">816</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">352</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">108</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">108</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C25H27FNOS(1+)</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.856232"
                                 y3="-0.72852"
                                 z3="2.274865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-4.345945"
                                 y3="-2.558357"
                                 z3="1.161509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.405997"
                                 y3="1.634256"
                                 z3="-0.445718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.603118"
                                 y3="2.368204"
                                 z3="0.461135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.062647"
                                 y3="2.003906"
                                 z3="-0.9395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.173265"
                                 y3="2.204702"
                                 z3="0.471382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.980498"
                                 y3="1.469976"
                                 z3="1.530883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.305747"
                                 y3="3.82395"
                                 z3="0.803071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.411518"
                                 y3="2.365298"
                                 z3="-1.221695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.82898"
                                 y3="0.298085"
                                 z3="-1.032583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.695381"
                                 y3="0.87971"
                                 z3="-0.037943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.319308"
                                 y3="0.090031"
                                 z3="-0.810498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.951473"
                                 y3="-0.845793"
                                 z3="-0.528129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.920883"
                                 y3="0.157614"
                                 z3="0.479914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.777134"
                                 y3="-0.246239"
                                 z3="0.821857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.170501"
                                 y3="0.770023"
                                 z3="-1.372344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.939819"
                                 y3="-1.349458"
                                 z3="0.806845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.111784"
                                 y3="0.584183"
                                 z3="1.672887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.113951"
                                 y3="-0.262197"
                                 z3="-1.92726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.119106"
                                 y3="-1.486153"
                                 z3="-1.49059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.296871"
                                 y3="-0.142419"
                                 z3="0.618004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.289697"
                                 y3="-1.448616"
                                 z3="0.308976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.69887"
                                 y3="-0.449937"
                                 z3="-1.850303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.105093"
                                 y3="-2.45489"
                                 z3="1.13179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.487584"
                                 y3="-0.556392"
                                 z3="-1.780771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.081362"
                                 y3="-0.499394"
                                 z3="-0.501031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-0.714603"
                                 y3="-2.573138"
                                 z3="-1.164098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.757392"
                                 y3="-1.583395"
                                 z3="-1.009615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.721178"
                                 y3="-3.05856"
                                 z3="0.164776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.228425"
                                 y3="0.922714"
                                 z3="-1.064996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.701381"
                                 y3="2.546589"
                                 z3="-1.661089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.551659"
                                 y3="3.03924"
                                 z3="-0.143543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.458877"
                                 y3="2.380804"
                                 z3="1.522861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.111628"
                                 y3="1.5763"
                                 z3="1.491988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.374114"
                                 y3="1.772344"
                                 z3="2.51439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.235928"
                                 y3="0.424012"
                                 z3="1.315856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.62316"
                                 y3="4.469991"
                                 z3="-0.030342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.862103"
                                 y3="4.093452"
                                 z3="1.714341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.229428"
                                 y3="3.946116"
                                 z3="0.988291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.559793"
                                 y3="2.195473"
                                 z3="-2.309842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.61213"
                                 y3="3.434977"
                                 z3="-1.034227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.666773"
                                 y3="0.378572"
                                 z3="-2.126479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.47431"
                                 y3="-0.202802"
                                 z3="1.873014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.152789"
                                 y3="1.643922"
                                 z3="-2.034294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.740041"
                                 y3="0.715469"
                                 z3="2.568624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.550301"
                                 y3="1.506566"
                                 z3="1.472279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.656182"
                                 y3="-0.316862"
                                 z3="-2.922642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.151785"
                                 y3="-1.13123"
                                 z3="-2.529387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.758209"
                                 y3="-0.092294"
                                 z3="1.610973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.076034"
                                 y3="-0.51869"
                                 z3="-2.874974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="0.119639"
                                 y3="-2.851007"
                                 z3="2.153628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="6.086541"
                                 y3="-0.826814"
                                 z3="-2.656233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="7.145007"
                                 y3="-0.7258"
                                 z3="-0.374995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-1.332596"
                                 y3="-3.046825"
                                 z3="-1.933413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-5.167322"
                                 y3="-2.537617"
                                 z3="-1.352298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-1.347176"
                                 y3="-3.911929"
                                 z3="0.444751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a8 a38" order="S"/>
                           <bond atomRefs2="a8 a39" order="S"/>
                           <bond atomRefs2="a9 a40" order="S"/>
                           <bond atomRefs2="a9 a41" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a42" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a28 a55" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                        </bondArray>
                        <formula concise="C25H27FNOS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">381.3370031999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H27FNOS/c1-27(2,17-19-8-7-10-21(26)16-19)14-15-28-25-22-11-4-3-9-20(22)18-29-24-13-6-5-12-23(24)25/h3-13,16,25H,14-15,17-18H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,26,25,27,29,23,16,21,28,19,20,24,5,9,15,6,18,11,14,22,12,13,17,10,2,4,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,19.3,20.3,21.3,22.3,23.3,24.3,27.4/rA:56SFON4CCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s3s5;s3;s6;s10;s10;s12;s11;s11;s1s13;s1s14;s12;s13;s14;s2s15;s16;s17;s19;s21s25;s20;s22s23;s24s27;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s15;s16;s18;s18;s19;s20;s21;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2732940 0.1052626 0.0947265</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= 27028 NPrTT= 136149 LenC2= 23317 LenP2D= 70928.</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= 352 RedAO= T EigKep= 5.89D-04 NBF= 352</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352</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= 328 328 329 330 330 MxSgAt= 56 MxSgA2= 56.</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">-1594.41959845764</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.50097463251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081376174871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.79762312936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.296648496847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.81593857970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018315450339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.83823486956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022296289866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.84156175252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003326882957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.84168349213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000121739613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.84171408089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030588754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.84206302067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000348939778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.84207568287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012662205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.84206981040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005872474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.84207742092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007610525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.84207758022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000159298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.84207758240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.84207758268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.84207758269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.84207758277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000077</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">-1594.84207758</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">1.587611383777e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.721849913869e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.532227517023e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      395182 IEndB=      395182 NGot=   939524096 MDV=   939269811</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939269811 LenY=   939145466</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    56.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     57 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111</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= 939523180 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 760000000 NMat= 171 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 0 Test12= 2.64D-14 1.00D-09 XBig12= 6.03D+02 8.67D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 168 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 1 Test12= 2.64D-14 1.00D-09 XBig12= 1.26D+02 2.37D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 2 Test12= 2.64D-14 1.00D-09 XBig12= 7.97D-01 6.04D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 3 Test12= 2.64D-14 1.00D-09 XBig12= 2.39D-04 1.13D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">109 vectors produced by pass 4 Test12= 2.64D-14 1.00D-09 XBig12= 3.68D-08 1.82D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 2.64D-14 1.00D-09 XBig12= 5.01D-12 2.24D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.64D-14 1.00D-09 XBig12= 3.68D-15 4.87D-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 791 with 171 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 281.62 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">321.331 32.948 253.833 17.093 4.702 269.689</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">514.256 90.346 488.102 61.947 0.130 622.849</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">PT16713.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-19T02:33:47.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="108">-88.18324 -24.38112 -18.88783 -14.26705 -10.10733 -10.10093 -10.09047 -10.08925 -10.08775 -10.07136 -10.06841 -10.05980 -10.04149 -10.04134 -10.03817 -10.03643 -10.03486 -10.02239 -10.02055 -10.00996 -10.00865 -10.00811 -10.00500 -10.00454 -10.00218 -9.99459 -9.99107 -9.98989 -9.98938 -7.78416 -5.80755 -5.80208 -5.79371 -1.21218 -1.06740 -1.04958 -0.91717 -0.89274 -0.87237 -0.85196 -0.84302 -0.82395 -0.81685 -0.81292 -0.80586 -0.78716 -0.78453 -0.77094 -0.75053 -0.74264 -0.70871 -0.68986 -0.68826 -0.67694 -0.66751 -0.64923 -0.63628 -0.62258 -0.61472 -0.60921 -0.60882 -0.59994 -0.58767 -0.56842 -0.56180 -0.55649 -0.55458 -0.54616 -0.53928 -0.52914 -0.52149 -0.51697 -0.51263 -0.51033 -0.50457 -0.50338 -0.49867 -0.49836 -0.49692 -0.49421 -0.48998 -0.48804 -0.47940 -0.47362 -0.46776 -0.46460 -0.45540 -0.45470 -0.45113 -0.44647 -0.43558 -0.42812 -0.42276 -0.41760 -0.41189 -0.40138 -0.39946 -0.39104 -0.38130 -0.37303 -0.36080 -0.35166 -0.34330 -0.33754 -0.32739 -0.31152 -0.30398 -0.28013</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="244">-0.18619 -0.16329 -0.15416 -0.13986 -0.13459 -0.12147 -0.10746 -0.07993 -0.07720 -0.07542 -0.07242 -0.06789 -0.06552 -0.06110 -0.05565 -0.04001 -0.03557 -0.02600 -0.01912 -0.01541 -0.01168 -0.00571 -0.00034 0.00268 0.00878 0.01252 0.01331 0.01802 0.02141 0.02582 0.03325 0.03442 0.03457 0.03957 0.04276 0.04530 0.04963 0.05617 0.05786 0.06367 0.06400 0.06753 0.07213 0.08178 0.08776 0.09274 0.09473 0.10005 0.10394 0.10800 0.11139 0.12313 0.12971 0.13344 0.13892 0.14526 0.14865 0.15445 0.15590 0.15758 0.16309 0.16435 0.16965 0.17342 0.17687 0.17915 0.18483 0.19075 0.19194 0.20037 0.20267 0.20518 0.20730 0.21246 0.22202 0.22536 0.22803 0.23403 0.23605 0.24291 0.25132 0.25342 0.25599 0.25883 0.26136 0.26500 0.27329 0.27710 0.27959 0.28249 0.28689 0.28938 0.29222 0.29279 0.29551 0.29889 0.30421 0.30528 0.31499 0.32046 0.32266 0.33143 0.33398 0.34060 0.34284 0.35382 0.36109 0.36389 0.36770 0.36924 0.37699 0.38609 0.40307 0.40615 0.41141 0.41268 0.42125 0.42982 0.43276 0.44403 0.44924 0.46387 0.46531 0.46962 0.48478 0.49414 0.50554 0.50611 0.51660 0.52697 0.53430 0.54034 0.54269 0.54695 0.55719 0.56578 0.57128 0.58136 0.59049 0.59670 0.60775 0.62750 0.63363 0.63809 0.64783 0.66144 0.67672 0.68943 0.70225 0.71575 0.73483 0.75122 0.76422 0.77855 0.79017 0.79540 0.80255 0.81502 0.81793 0.82179 0.82838 0.83713 0.84735 0.85941 0.86723 0.86862 0.87590 0.89351 0.89747 0.90036 0.90287 0.91505 0.92545 0.93800 0.94256 0.96032 0.97011 0.97612 0.97676 1.00086 1.00447 1.01709 1.02567 1.04429 1.05974 1.06436 1.07497 1.07842 1.10392 1.11057 1.12646 1.13317 1.14103 1.15205 1.16693 1.17676 1.19753 1.20389 1.21545 1.22566 1.23501 1.26388 1.27912 1.32732 1.34620 1.37959 1.41104 1.43534 1.49484 1.65223 1.87090 5.07199 5.07928 5.20678 7.43851 22.18302 22.19720 22.30065 22.34091 22.39006 22.41283 22.42173 22.43910 22.45732 22.47109 22.48048 22.49098 22.49750 22.50077 22.52844 22.54479 22.54971 22.57588 22.58688 22.59937 22.61125 22.61488 22.64426 22.68781 22.70888 31.31542 41.42382 52.90098 191.70187</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="56">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="56">S F O N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="56">0.179340 -0.184677 -0.286284 -0.089103 -0.339396 -0.540641 -0.583998 -0.582290 -0.346682 -0.398906 0.520899 0.429649 0.647030 0.413325 -0.512756 -0.403060 -0.404617 -0.912152 -0.429624 -0.450224 -0.400467 0.349710 -0.188782 -0.266850 -0.231335 -0.225493 -0.239010 -0.371843 -0.231694 0.316496 0.253531 0.274933 0.274984 0.308642 0.245266 0.298657 0.263182 0.266159 0.283964 0.220407 0.254704 0.208689 0.276301 0.242850 0.288764 0.297259 0.230043 0.236866 0.244618 0.256669 0.264548 0.244601 0.247074 0.241343 0.283887 0.255493</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">S F O N C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">0.179340 -0.184677 -0.286284 -0.089103 0.230631 0.009277 0.268567 0.231017 0.128429 -0.190216 0.520899 0.429649 0.647030 0.413325 -0.236455 -0.160210 -0.404617 -0.326129 -0.199581 -0.213358 -0.155849 0.349710 0.067887 -0.002302 0.013266 0.021581 0.002333 -0.087956 0.023799</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.28859970e+00 3.44289662e+00 -9.21140804e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.21331124e+02 3.29476547e+01 2.53832990e+02 1.70933780e+01 4.70208551e+00 2.69689040e+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">-7.2581 -0.0013 -0.0011 0.0008 3.5244 5.8692 13.8245 22.1965 30.3382</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="162">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="162">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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               </property>
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                             units="nonsi:hartree">-1594.439395</scalar>
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               </property>
               <property>
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                        </list>
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                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.654</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.789</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.569</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.770</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.383</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">34</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.786</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">35</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.345</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">36</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.648</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.421</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.626462</scalar>
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                  </module>
               </property>
               <property dictRef="cc:forces">
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               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">10.7656</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-125.5397 -141.4702 -152.2357</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-13.6392 6.3191 8.3575</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.2088 -1.7217 -12.4871 -13.6392 6.3191 8.3575</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">58.4486 105.9885 -19.2578 -98.8567 1.9232 -49.9769 -17.9289 18.3710 8.3298 -13.9517</array>
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                        z3="-2.6141"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.435841"
                        y3="-0.204385"
                        z3="-1.397891"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.399328"
                        y3="0.243941"
                        z3="0.338979"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.075724"
                        y3="1.777023"
                        z3="0.339481"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.622762"
                        y3="1.546866"
                        z3="1.258648"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.497708"
                        y3="0.161454"
                        z3="0.961221"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.680908"
                        y3="1.897605"
                        z3="-2.287095"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.08315"
                        y3="2.375048"
                        z3="-0.597999"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.514106"
                        y3="2.868107"
                        z3="-1.311777"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.148751"
                        y3="0.563987"
                        z3="-3.225264"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.07944"
                        y3="2.027277"
                        z3="-2.826637"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.684271"
                        y3="0.117684"
                        z3="-2.224764"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.096519"
                        y3="-1.268211"
                        z3="2.016463"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.717937"
                        y3="-2.390223"
                        z3="-2.165965"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.062778"
                        y3="3.853204"
                        z3="1.290709"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.93436"
                        y3="3.135991"
                        z3="0.084241"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.854376"
                        y3="0.427482"
                        z3="-2.744306"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.374383"
                        y3="-1.938674"
                        z3="-1.582591"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.355125"
                        y3="4.027192"
                        z3="0.692837"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.093398"
                        y3="-4.742782"
                        z3="-1.607904"/>
                  <atom elementType="H"
                        id="a51"
                        x3="1.169999"
                        y3="-0.763867"
                        z3="3.26172"/>
                  <atom elementType="H"
                        id="a52"
                        x3="6.028222"
                        y3="1.637155"
                        z3="-2.523502"/>
                  <atom elementType="H"
                        id="a53"
                        x3="6.287291"
                        y3="3.441136"
                        z3="-0.787663"/>
                  <atom elementType="H"
                        id="a54"
                        x3="1.072215"
                        y3="-3.748001"
                        z3="0.10948"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-2.435094"
                        y3="-5.354521"
                        z3="0.757546"/>
                  <atom elementType="H"
                        id="a56"
                        x3="0.965368"
                        y3="-3.145042"
                        z3="2.564944"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a9 a40" order="S"/>
                  <bond atomRefs2="a9 a41" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a42" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">381.3370031999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C25H27FNOS/c1-27(2,17-19-8-7-10-21(26)16-19)14-15-28-25-22-11-4-3-9-20(22)18-29-24-13-6-5-12-23(24)25/h3-13,16,25H,14-15,17-18H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,26,25,27,29,23,16,21,28,19,20,24,5,9,15,6,18,11,14,22,12,13,17,10,2,4,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,19.3,20.3,21.3,22.3,23.3,24.3,27.4/rA:56SFON4CCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s3s5;s3;s6;s10;s10;s12;s11;s11;s1s13;s1s14;s12;s13;s14;s2s15;s16;s17;s19;s21s25;s20;s22s23;s24s27;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s15;s16;s18;s18;s19;s20;s21;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
